loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
6ff9ad3d11
BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-29.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

16211 lines
662 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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) : Thu Jan 23 09:19:19 2020
Host name : nazare013.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.MAX IT
100
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.45000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.370998 0.000000 1.000000 0.000000
IC 22.370998 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22590.81 MHz ( 0.753548 cm-1)
@ Nuclear repulsion energy : 27.931034482759 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 2.37 seconds
Total CPU time used in HERMIT: 2.56 seconds
Total wall time used in HERMIT: 0.65 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
-26.384764 -1.733175 -0.796794
Huckel EHT eigenvalues for symmetry : 2
-0.786131
Huckel EHT eigenvalues for symmetry : 3
-0.786131
Huckel EHT eigenvalues for symmetry : 5
-26.383930 -1.480025 -0.591711
Huckel EHT eigenvalues for symmetry : 6
-0.673869
Huckel EHT eigenvalues for symmetry : 7
-0.673869
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 09:19:19 2020
Host name : nazare013.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -198.650795754 1.93D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002195
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.740198554 3.67D-01 -8.94D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001120
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.744624577 7.12D-02 -4.43D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002216
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.745053467 2.63D-02 -4.29D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001659
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.745088699 5.90D-03 -3.52D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001854
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.745090387 8.02D-04 -1.69D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001805
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.745090429 7.40D-05 -4.19D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001809
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.745090429 6.72D-06 -2.80D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001809
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.745090429 7.64D-07 -4.04D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.745090429242 7.64D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.43730399 -1.71417563 -0.70768467 0.45281904 0.66700662
1.45940282 1.83424016 1.99513156 2.20526774 3.92808570
4.19954377 5.07637171 5.20226398 5.27374845 6.25031018
11.12786224 11.72306146 11.75079855 11.91719307 14.18084979
14.82202792 14.88563517 14.99328645
2 B3u -0.79009229 0.54917709 1.38303732 2.07211050 4.11127074
4.44778569 5.11737549 5.32747065 11.56995939 11.86242603
14.27981682 14.85836402 15.08400949 15.13517640 31.22247883
33.76323718
3 B2u -0.79009229 0.54917709 1.38303732 2.07211050 4.11127074
4.44778569 5.11737549 5.32747065 11.56995939 11.86242603
14.27981682 14.85836402 15.08400949 15.13517640 31.22247883
33.76323718
4 B1g 1.45940282 4.19954377 5.20226398 11.75079855 11.91719307
14.88563517 14.99328645 31.19893260
5 B1u -26.43711540 -1.52565514 0.00689087 0.52362811 0.88545847
1.69493282 2.02044947 2.31755564 3.23001079 4.76826861
5.10774596 5.35115637 5.42569698 5.72831898 7.20566274
11.21450840 11.91933423 11.97507667 12.53501203 14.58494745
14.90556495 15.12406073
6 B2g -0.68685773 0.65888097 2.07452620 2.28680635 4.53808246
5.09047213 5.24832761 5.98345485 11.89782857 12.28112378
14.35269746 14.86496381 15.18225342 15.97023681 31.51208708
34.14175855
7 B3g -0.68685773 0.65888097 2.07452620 2.28680635 4.53808246
5.09047213 5.24832761 5.98345485 11.89782857 12.28112378
14.35269746 14.86496381 15.18225342 15.97023681 31.51208708
34.14175855
8 Au 1.69493282 4.76826861 5.35115637 11.91933423 11.97507667
14.90556495 15.32840150 31.35224420
E(LUMO) : 0.00689087 au (symmetry 5)
- E(HOMO) : -0.68685773 au (symmetry 7)
------------------------------------------
gap : 0.69374860 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.568 0.304
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.745090429242
@ Nuclear repulsion: 27.931034482759
@ Electronic energy: -226.676124912000
@ Final gradient norm: 0.000000763630
Date and time (Linux) : Thu Jan 23 09:19:20 2020
Host name : nazare013.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0051 0.0019 -0.0863 0.0184 0.0000 0.0924
2 F :s 0.0040 0.6606 0.1370 -0.0497 0.0249 0.0000 0.6794
3 F :s -0.0001 0.0025 -0.0021 0.8685 -0.2406 -0.0000 -0.8490
4 F :s -0.0013 0.0042 -0.0036 -0.0481 0.0025 -0.0000 1.1531
5 F :s -0.0017 -0.0233 0.0764 -3.1191 0.5446 -0.0000 1.0332
6 F :pz -0.0040 -0.0602 0.6315 0.0715 0.2726 -0.0000 -0.1730
7 F :pz 0.0020 -0.0002 -0.0111 -0.1040 -0.6271 0.0000 0.3225
8 F :pz 0.0026 -0.0022 0.0297 0.5218 2.8192 -0.0000 -1.4765
9 F :pz 0.0009 0.0084 -0.0003 -0.3043 -1.3183 0.0000 0.5007
10 F :dxx -0.0006 0.0014 0.0008 0.0318 -0.0068 -0.0034 -0.0263
11 F :dyy -0.0006 0.0014 0.0008 0.0318 -0.0068 0.0034 -0.0263
12 F :dzz -0.0001 0.0013 -0.0014 0.0311 -0.0063 -0.0000 -0.0329
13 F :dxx 0.0013 -0.0019 0.0005 0.0582 -0.0119 -0.0280 -0.0394
14 F :dyy 0.0013 -0.0019 0.0005 0.0582 -0.0119 0.0280 -0.0394
15 F :dzz -0.0008 0.0009 -0.0035 0.0655 -0.0344 0.0000 -0.1045
16 F :dxx 0.0001 0.0010 -0.0017 0.5703 -0.1510 -0.3572 -0.2657
17 F :dyy 0.0001 0.0010 -0.0017 0.5703 -0.1510 0.3572 -0.2657
18 F :dzz 0.0001 0.0064 -0.0204 0.5781 -0.1821 -0.0000 -0.7830
19 F :fxxz -0.0001 -0.0001 0.0002 -0.0032 -0.0122 -0.0011 0.0037
20 F :fyyz -0.0001 -0.0001 0.0002 -0.0032 -0.0122 0.0011 0.0037
21 F :fzzz -0.0001 -0.0002 0.0009 -0.0034 -0.0109 -0.0000 0.0085
22 F :fxxz -0.0001 0.0004 -0.0029 -0.0569 -0.2843 0.0097 0.1679
23 F :fyyz -0.0001 0.0004 -0.0029 -0.0569 -0.2843 -0.0097 0.1679
24 F :fzzz -0.0001 -0.0016 0.0008 -0.0536 -0.2945 0.0000 0.1380
25 F :g500 -0.0002 0.0003 0.0001 0.0107 -0.0033 0.0077 -0.0132
26 F :g500 -0.0003 0.0005 0.0002 0.0215 -0.0065 0.0000 -0.0265
27 F :g500 -0.0001 0.0004 0.0000 0.0203 -0.0032 0.0069 -0.0174
28 F :g500 -0.0002 0.0003 0.0001 0.0107 -0.0033 -0.0077 -0.0132
29 F :g500 -0.0001 0.0004 0.0000 0.0203 -0.0032 -0.0069 -0.0174
Orbital 8 9 10 11 12 13
1 F :s 0.2126 -0.0045 0.0929 0.0000 -0.3655 -0.0000
2 F :s 1.2101 0.0398 0.1355 0.0000 -0.7857 -0.0000
3 F :s -2.1613 -0.0908 -1.4779 -0.0000 4.9639 0.0000
4 F :s 2.2037 0.1028 2.4392 0.0000 -8.0306 -0.0000
5 F :s 3.4747 -0.0023 0.7518 0.0000 -2.5987 0.0000
6 F :pz 0.1044 -0.7352 0.3135 -0.0000 0.2851 -0.0000
7 F :pz -0.1438 -1.7732 -0.5767 0.0000 -0.5741 0.0000
8 F :pz 0.5056 7.2992 2.8095 -0.0000 3.1903 0.0000
9 F :pz -0.2909 -0.8636 -0.3436 0.0000 -0.3408 -0.0000
10 F :dxx -0.0724 -0.0003 -0.0577 -0.0043 0.1530 0.0740
11 F :dyy -0.0724 -0.0003 -0.0577 0.0043 0.1530 -0.0740
12 F :dzz -0.0646 0.0070 -0.0044 -0.0000 0.1558 0.0000
13 F :dxx -0.1652 -0.0013 -0.0790 -0.0046 0.3679 0.0212
14 F :dyy -0.1652 -0.0013 -0.0790 0.0046 0.3679 -0.0212
15 F :dzz -0.1433 -0.0342 -0.1970 -0.0000 0.3781 0.0000
16 F :dxx -1.3332 -0.0817 -0.3147 -0.0186 1.3020 -0.2369
17 F :dyy -1.3332 -0.0817 -0.3147 0.0186 1.3020 0.2369
18 F :dzz -0.9526 0.0335 -0.5010 -0.0000 1.2862 0.0000
19 F :fxxz 0.0012 -0.0287 -0.0382 0.0352 -0.0362 0.0016
20 F :fyyz 0.0012 -0.0287 -0.0382 -0.0352 -0.0362 -0.0016
21 F :fzzz -0.0005 -0.0284 -0.0150 0.0000 -0.0322 -0.0000
22 F :fxxz -0.0514 -0.7776 -0.2338 -0.3564 -0.4508 -0.0330
23 F :fyyz -0.0514 -0.7776 -0.2338 0.3564 -0.4508 0.0330
24 F :fzzz -0.0550 -0.8136 -0.5530 0.0000 -0.4917 -0.0000
25 F :g500 -0.0236 -0.0013 -0.0288 -0.0029 0.0547 0.0480
26 F :g500 -0.0472 -0.0026 -0.0577 -0.0000 0.1094 0.0000
27 F :g500 -0.0496 0.0023 -0.0186 0.0015 0.1103 0.0488
28 F :g500 -0.0236 -0.0013 -0.0288 0.0029 0.0547 -0.0480
29 F :g500 -0.0496 0.0023 -0.0186 -0.0015 0.1103 -0.0488
30 F :g500 -0.0259 0.0043 0.0160 0.0000 0.0557 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6927 -0.3466 -0.1457 -0.7055 0.0030 0.0000 0.5790
2 F :px -0.0058 0.4972 -0.1485 -1.6131 -0.2778 -0.0000 -1.2632
3 F :px 0.0009 -2.3653 0.6607 6.9769 1.4070 0.0000 6.8922
4 F :px -0.0156 1.1004 -0.1085 -0.6790 -0.1663 -0.0000 -0.6768
5 F :dxz -0.0011 -0.0002 -0.0090 0.0017 0.0109 -0.0000 -0.0283
6 F :dxz -0.0026 0.0017 -0.0505 0.0082 -0.0092 -0.0000 -0.0191
7 F :dxz -0.0090 0.0204 -0.6313 0.1405 -0.1384 0.0000 0.1187
8 F :fxxx 0.0002 0.0124 -0.0036 -0.0316 -0.0207 0.0139 -0.0723
9 F :fxyy 0.0002 0.0124 -0.0036 -0.0316 -0.0207 -0.0417 -0.0723
10 F :fxzz 0.0008 0.0114 -0.0012 -0.0323 0.0295 0.0000 -0.0731
11 F :fxxx -0.0010 0.2460 -0.0691 -0.7556 -0.0690 -0.1502 -1.0374
12 F :fxyy -0.0010 0.2460 -0.0691 -0.7556 -0.0690 0.4506 -1.0374
13 F :fxzz 0.0027 0.2483 -0.0716 -0.7542 -0.6106 -0.0000 -1.0091
14 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 0.0007 -0.0190
15 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 -0.0022 -0.0190
16 F :g500 -0.0002 -0.0012 0.0115 -0.0014 0.0186 0.0000 -0.0145
Orbital 8 9 10 11
1 F :px 0.1063 0.3530 0.0000 5.3179
2 F :px -0.1851 -0.2405 -0.0000 -2.5335
3 F :px 1.1369 -0.2699 -0.0000 -5.8437
4 F :px -0.1302 -0.0688 -0.0000 -1.0774
5 F :dxz 0.1444 0.0342 0.0000 -0.0030
6 F :dxz 0.0627 -0.1000 -0.0000 0.0096
7 F :dxz -0.4403 0.0161 -0.0000 -0.0044
8 F :fxxx -0.0146 0.0179 -0.0002 0.0587
9 F :fxyy -0.0146 0.0179 0.0007 0.0587
10 F :fxzz -0.0142 -0.0078 0.0000 -0.0015
11 F :fxxx -0.1890 0.0235 -0.0011 0.5643
12 F :fxyy -0.1890 0.0235 0.0034 0.5643
13 F :fxzz -0.1448 -0.0049 0.0000 0.5862
14 F :g500 0.0893 0.1724 -0.1443 -0.0117
15 F :g500 0.0893 0.1724 0.4328 -0.0117
16 F :g500 0.0966 -0.2047 0.0000 0.0114
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6927 -0.3466 -0.1457 -0.7055 0.0030 0.0000 0.5790
2 F :py -0.0058 0.4972 -0.1485 -1.6131 -0.2778 -0.0000 -1.2632
3 F :py 0.0009 -2.3653 0.6607 6.9769 1.4070 0.0000 6.8922
4 F :py -0.0156 1.1004 -0.1085 -0.6790 -0.1663 -0.0000 -0.6768
5 F :dyz -0.0011 -0.0002 -0.0090 0.0017 0.0109 0.0000 -0.0283
6 F :dyz -0.0026 0.0017 -0.0505 0.0082 -0.0092 -0.0000 -0.0191
7 F :dyz -0.0090 0.0204 -0.6313 0.1405 -0.1384 0.0000 0.1187
8 F :fxxy 0.0002 0.0124 -0.0036 -0.0316 -0.0207 -0.0417 -0.0723
9 F :fyyy 0.0002 0.0124 -0.0036 -0.0316 -0.0207 0.0139 -0.0723
10 F :fyzz 0.0008 0.0114 -0.0012 -0.0323 0.0295 -0.0000 -0.0731
11 F :fxxy -0.0010 0.2460 -0.0691 -0.7556 -0.0690 0.4506 -1.0374
12 F :fyyy -0.0010 0.2460 -0.0691 -0.7556 -0.0690 -0.1502 -1.0374
13 F :fyzz 0.0027 0.2483 -0.0716 -0.7542 -0.6106 -0.0000 -1.0091
14 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 -0.0022 -0.0190
15 F :g500 -0.0000 -0.0005 0.0111 -0.0032 0.0096 0.0007 -0.0190
16 F :g500 -0.0002 -0.0012 0.0115 -0.0014 0.0186 0.0000 -0.0145
Orbital 8 9 10 11
1 F :py 0.1063 0.3530 0.0000 5.3179
2 F :py -0.1851 -0.2405 -0.0000 -2.5335
3 F :py 1.1369 -0.2699 -0.0000 -5.8437
4 F :py -0.1302 -0.0688 -0.0000 -1.0774
5 F :dyz 0.1444 0.0342 0.0000 -0.0030
6 F :dyz 0.0627 -0.1000 -0.0000 0.0096
7 F :dyz -0.4403 0.0161 -0.0000 -0.0044
8 F :fxxy -0.0146 0.0179 0.0007 0.0587
9 F :fyyy -0.0146 0.0179 -0.0002 0.0587
10 F :fyzz -0.0142 -0.0078 0.0000 -0.0015
11 F :fxxy -0.1890 0.0235 0.0034 0.5643
12 F :fyyy -0.1890 0.0235 -0.0011 0.5643
13 F :fyzz -0.1448 -0.0049 0.0000 0.5862
14 F :g500 0.0893 0.1724 0.4328 -0.0117
15 F :g500 0.0893 0.1724 -0.1443 -0.0117
16 F :g500 0.0966 -0.2047 0.0000 0.0114
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0069 0.0085 0.1480 -0.0051 -0.0000 -0.1792 0.0336
2 F :dxy 0.0561 0.0093 0.0424 0.0520 0.0000 3.9706 -0.6169
3 F :dxy 0.7144 0.0372 -0.4739 -0.0163 0.0000 0.1034 -0.0383
4 F :fxyz 0.0023 -0.0703 0.0032 0.0203 0.0000 0.1168 0.8007
5 F :fxyz -0.0194 0.7129 -0.0659 0.0183 0.0000 -0.0398 -0.3254
6 F :g500 -0.0154 0.0058 0.0960 -0.0822 -0.2041 -0.5011 0.0821
7 F :g500 -0.0154 0.0058 0.0960 -0.0822 0.2041 -0.5011 0.0821
8 F :g500 -0.0138 -0.0029 0.0975 0.4560 0.0000 -0.5107 0.0627
Orbital 8
1 F :dxy -3.7851
2 F :dxy 15.3280
3 F :dxy -0.4344
6 F :g500 -1.6350
7 F :g500 -1.6350
8 F :g500 -1.6358
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0042 0.0016 0.0443 0.0866 0.0000 -0.1289
2 F :s 0.0040 0.7071 -0.1783 0.0249 0.1355 0.0000 -0.7704
3 F :s -0.0001 0.0100 -0.0188 -0.4386 -1.0302 0.0000 1.2887
4 F :s -0.0015 -0.0011 0.0228 0.1885 -0.9052 -0.0000 -1.6921
5 F :s -0.0015 0.0002 -0.1982 0.8622 7.4063 -0.0000 -1.0528
6 F :pz -0.0040 0.0742 0.7060 -0.3502 0.1181 -0.0000 -0.5661
7 F :pz 0.0022 -0.0005 0.0366 0.3825 -0.3686 0.0000 -0.9811
8 F :pz 0.0020 -0.0087 -0.1789 -1.8755 1.6555 -0.0000 4.4768
9 F :pz 0.0008 -0.0086 0.3170 1.3787 -2.5351 -0.0000 -0.9147
10 F :dxx -0.0006 0.0021 -0.0016 -0.0168 -0.0309 -0.0031 0.0427
11 F :dyy -0.0006 0.0021 -0.0016 -0.0168 -0.0309 0.0031 0.0427
12 F :dzz -0.0001 0.0006 -0.0002 -0.0146 -0.0372 -0.0000 0.0384
13 F :dxx 0.0013 -0.0010 -0.0016 -0.0279 -0.0749 -0.0356 0.0788
14 F :dyy 0.0013 -0.0010 -0.0016 -0.0279 -0.0749 0.0356 0.0788
15 F :dzz -0.0008 0.0003 -0.0004 -0.0366 -0.0685 0.0000 0.1273
16 F :dxx 0.0001 0.0046 -0.0056 -0.2380 -0.8940 -0.3875 0.5398
17 F :dyy 0.0001 0.0046 -0.0056 -0.2380 -0.8940 0.3875 0.5398
18 F :dzz 0.0002 0.0005 0.0007 -0.3077 -0.8534 0.0000 0.9646
19 F :fxxz -0.0001 -0.0000 0.0013 0.0109 -0.0067 0.0012 -0.0255
20 F :fyyz -0.0001 -0.0000 0.0013 0.0109 -0.0067 -0.0012 -0.0255
21 F :fzzz -0.0001 0.0001 0.0017 0.0093 -0.0062 -0.0000 -0.0229
22 F :fxxz -0.0001 0.0004 0.0207 0.1911 -0.1672 -0.0083 -0.4819
23 F :fyyz -0.0001 0.0004 0.0207 0.1911 -0.1672 0.0083 -0.4819
24 F :fzzz -0.0001 0.0009 0.0212 0.1941 -0.1622 0.0000 -0.4907
25 F :g500 -0.0002 0.0004 -0.0004 -0.0062 -0.0100 0.0080 0.0183
26 F :g500 -0.0003 0.0009 -0.0009 -0.0124 -0.0201 0.0000 0.0365
27 F :g500 -0.0001 0.0006 -0.0004 -0.0090 -0.0245 0.0079 0.0234
28 F :g500 -0.0002 0.0004 -0.0004 -0.0062 -0.0100 -0.0080 0.0183
29 F :g500 -0.0001 0.0006 -0.0004 -0.0090 -0.0245 -0.0079 0.0234
30 F :g500 0.0000 0.0001 0.0001 -0.0033 -0.0145 -0.0000 0.0071
Orbital 8 9 10 11 12
1 F :s 0.1926 0.0702 0.0000 0.2573 -0.0000
2 F :s 1.0962 0.3892 0.0000 0.5125 -0.0000
3 F :s -2.1608 -1.1062 -0.0000 -3.6949 0.0000
4 F :s 0.8691 1.7191 0.0000 5.9802 -0.0000
5 F :s 7.9752 0.1880 -0.0000 1.9403 -0.0000
6 F :pz -0.1733 -0.1578 -0.0000 -0.3512 0.0000
7 F :pz -0.5517 -2.7080 -0.0000 0.8142 0.0000
8 F :pz 2.4077 10.4975 0.0000 -4.7774 -0.0000
9 F :pz -2.0145 -0.0622 0.0000 0.5245 0.0000
10 F :dxx -0.0644 -0.0297 -0.0175 -0.1259 0.0766
11 F :dyy -0.0644 -0.0297 0.0175 -0.1259 -0.0766
12 F :dzz -0.0674 -0.0165 0.0000 -0.0781 -0.0000
13 F :dxx -0.1851 -0.0502 -0.0065 -0.2733 0.0093
14 F :dyy -0.1851 -0.0502 0.0065 -0.2733 -0.0093
15 F :dzz -0.0971 -0.1486 0.0000 -0.2942 0.0000
16 F :dxx -1.7014 -0.2337 0.0308 -0.9215 -0.2789
17 F :dyy -1.7014 -0.2337 -0.0308 -0.9215 0.2789
18 F :dzz -1.1090 -1.6651 -0.0000 -1.0878 0.0000
19 F :fxxz -0.0103 -0.0268 -0.0293 0.0549 -0.0077
20 F :fyyz -0.0103 -0.0268 0.0293 0.0549 0.0077
21 F :fzzz -0.0097 -0.0269 -0.0000 0.0526 -0.0000
22 F :fxxz -0.2538 -1.0711 0.3674 0.7248 0.1075
23 F :fyyz -0.2538 -1.0711 -0.3674 0.7248 -0.1075
24 F :fzzz -0.2426 -1.0922 -0.0000 0.7058 0.0000
25 F :g500 -0.0190 -0.0184 -0.0121 -0.0499 0.0487
26 F :g500 -0.0379 -0.0368 -0.0000 -0.0998 0.0000
27 F :g500 -0.0534 -0.0079 -0.0086 -0.0676 0.0526
28 F :g500 -0.0190 -0.0184 0.0121 -0.0499 -0.0487
29 F :g500 -0.0534 -0.0079 0.0086 -0.0676 -0.0526
30 F :g500 -0.0333 0.0038 0.0000 -0.0188 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7423 -0.3059 -0.3072 0.5995 -0.0000 -0.4016 0.5022
2 F :px -0.0031 0.5700 -0.8372 1.6270 0.0000 0.6796 -1.3634
3 F :px -0.0062 -2.6421 3.6153 -6.8408 -0.0000 -3.5887 6.8834
4 F :px 0.0056 1.5945 -0.8487 0.7278 -0.0000 0.3762 -0.8661
5 F :dxz -0.0001 0.0023 0.0019 -0.0006 -0.0000 -0.0979 -0.0789
6 F :dxz -0.0004 0.0011 0.0941 0.0453 -0.0000 0.0032 0.0035
7 F :dxz 0.0020 -0.0010 0.8457 0.4807 0.0000 0.2757 0.1893
8 F :fxxx 0.0001 0.0126 -0.0150 0.0285 0.0135 0.0421 -0.0604
9 F :fxyy 0.0001 0.0126 -0.0150 0.0285 -0.0405 0.0421 -0.0604
10 F :fxzz 0.0008 0.0120 -0.0177 0.0278 -0.0000 0.0205 -0.0732
11 F :fxxx 0.0002 0.2729 -0.3895 0.7331 -0.1513 0.4845 -1.0278
12 F :fxyy 0.0002 0.2729 -0.3895 0.7331 0.4539 0.4845 -1.0278
13 F :fxzz 0.0011 0.2719 -0.3636 0.7562 0.0000 0.8122 -0.8220
14 F :g500 0.0000 0.0006 -0.0180 -0.0111 -0.0001 -0.0658 -0.0487
15 F :g500 0.0000 0.0006 -0.0180 -0.0111 0.0004 -0.0658 -0.0487
16 F :g500 0.0001 0.0013 -0.0174 -0.0088 -0.0000 -0.0559 -0.0484
Orbital 8 9 10 11
1 F :px -0.0313 -0.0000 0.3837 5.2811
2 F :px 0.4513 0.0000 -0.1497 -2.4158
3 F :px -1.8407 0.0000 -0.7438 -6.0804
4 F :px -0.0576 0.0000 -0.0645 -0.9986
5 F :dxz -0.1267 0.0000 0.0269 -0.0125
6 F :dxz 0.0535 -0.0000 -0.2726 0.0973
7 F :dxz 0.8704 -0.0000 0.1323 0.0096
8 F :fxxx 0.0025 0.0018 0.0346 0.0363
9 F :fxyy 0.0025 -0.0053 0.0346 0.0363
10 F :fxzz 0.0342 -0.0000 -0.0646 0.0564
11 F :fxxx 0.3443 -0.0002 0.0856 0.5980
12 F :fxyy 0.3443 0.0005 0.0856 0.5980
13 F :fxzz -0.2322 0.0000 0.0357 0.5890
14 F :g500 -0.0748 -0.1444 -0.1373 -0.0022
15 F :g500 -0.0748 0.4332 -0.1373 -0.0022
16 F :g500 -0.0954 0.0000 0.2418 -0.0225
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7423 -0.3059 -0.3072 0.5995 -0.0000 -0.4016 0.5022
2 F :py -0.0031 0.5700 -0.8372 1.6270 0.0000 0.6796 -1.3634
3 F :py -0.0062 -2.6421 3.6153 -6.8408 -0.0000 -3.5887 6.8834
4 F :py 0.0056 1.5945 -0.8487 0.7278 -0.0000 0.3762 -0.8661
5 F :dyz -0.0001 0.0023 0.0019 -0.0006 -0.0000 -0.0979 -0.0789
6 F :dyz -0.0004 0.0011 0.0941 0.0453 0.0000 0.0032 0.0035
7 F :dyz 0.0020 -0.0010 0.8457 0.4807 0.0000 0.2757 0.1893
8 F :fxxy 0.0001 0.0126 -0.0150 0.0285 -0.0405 0.0421 -0.0604
9 F :fyyy 0.0001 0.0126 -0.0150 0.0285 0.0135 0.0421 -0.0604
10 F :fyzz 0.0008 0.0120 -0.0177 0.0278 0.0000 0.0205 -0.0732
11 F :fxxy 0.0002 0.2729 -0.3895 0.7331 0.4539 0.4845 -1.0278
12 F :fyyy 0.0002 0.2729 -0.3895 0.7331 -0.1513 0.4845 -1.0278
13 F :fyzz 0.0011 0.2719 -0.3636 0.7562 0.0000 0.8122 -0.8220
14 F :g500 0.0000 0.0006 -0.0180 -0.0111 0.0004 -0.0658 -0.0487
15 F :g500 0.0000 0.0006 -0.0180 -0.0111 -0.0001 -0.0658 -0.0487
16 F :g500 0.0001 0.0013 -0.0174 -0.0088 -0.0000 -0.0559 -0.0484
Orbital 8 9 10 11
1 F :py -0.0313 0.0000 0.3837 5.2811
2 F :py 0.4513 -0.0000 -0.1497 -2.4158
3 F :py -1.8407 -0.0000 -0.7438 -6.0804
4 F :py -0.0576 0.0000 -0.0645 -0.9986
5 F :dyz -0.1267 0.0000 0.0269 -0.0125
6 F :dyz 0.0535 -0.0000 -0.2726 0.0973
7 F :dyz 0.8704 -0.0000 0.1323 0.0096
8 F :fxxy 0.0025 -0.0053 0.0346 0.0363
9 F :fyyy 0.0025 0.0018 0.0346 0.0363
10 F :fyzz 0.0342 -0.0000 -0.0646 0.0564
11 F :fxxy 0.3443 0.0005 0.0856 0.5980
12 F :fyyy 0.3443 -0.0002 0.0856 0.5980
13 F :fyzz -0.2322 0.0000 0.0357 0.5890
14 F :g500 -0.0748 0.4332 -0.1373 -0.0022
15 F :g500 -0.0748 -0.1444 -0.1373 -0.0022
16 F :g500 -0.0954 0.0000 0.2418 -0.0225
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0062 -0.0351 0.1532 -0.0000 0.0002 -0.1891 0.0502
2 F :dxy 0.0712 -0.0129 0.0187 -0.0000 -0.0697 3.9792 -0.8504
3 F :dxy 0.7749 0.0616 -0.5577 0.0000 0.0268 0.1252 -0.0630
4 F :fxyz -0.0025 -0.0586 -0.0153 -0.0000 -0.0394 -0.1604 -0.8082
5 F :fxyz 0.0166 0.7349 0.2149 0.0000 -0.0133 0.0631 0.3877
6 F :g500 -0.0160 -0.0241 0.0973 -0.2041 -0.0710 -0.5049 0.1146
7 F :g500 -0.0160 -0.0241 0.0973 0.2041 -0.0710 -0.5049 0.1146
8 F :g500 -0.0158 -0.0172 0.1051 0.0000 0.4698 -0.5001 0.0781
Orbital 8
1 F :dxy -3.7923
2 F :dxy 15.3452
3 F :dxy -0.4698
5 F :fxyz 0.0115
6 F :g500 -1.6349
7 F :g500 -1.6349
8 F :g500 -1.6355
Total CPU time used in SIRIUS : 0.62 seconds
Total wall time used in SIRIUS : 0.32 seconds
Date and time (Linux) : Thu Jan 23 09:19:20 2020
Host name : nazare013.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4373
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4371
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster MP2 energy : -199.3335654652153153
Iter. 1: Coupled cluster CC2 energy : -199.3335346810976603
Iter. 2: Coupled cluster CC2 energy : -199.3426985358516390
Iter. 3: Coupled cluster CC2 energy : -199.3448601803182498
Iter. 4: Coupled cluster CC2 energy : -199.3447743516667572
Iter. 5: Coupled cluster CC2 energy : -199.3447565750618367
Iter. 6: Coupled cluster CC2 energy : -199.3447693715181117
Iter. 7: Coupled cluster CC2 energy : -199.3447692224539765
Iter. 8: Coupled cluster CC2 energy : -199.3447691867499145
Iter. 9: Coupled cluster CC2 energy : -199.3447691721503361
Iter. 10: Coupled cluster CC2 energy : -199.3447691757449718
CC2 energy converged to within 0.10D-07 is -199.344769175745
Final 2-norm of the CC vector function: 4.43428060D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7450904292
Total MP2 energy: -199.3335654652
Total CC2 energy: -199.3447691757
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8593814087 23.3849576959
2 0.8635968159 23.4996647607
3 0.8799381709 23.9443356482
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.485387767012497
@@ 1 2 -198.481172359817947
@@ 1 3 -198.464831004887941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4309 %
Double Excitation Contribution : 7.5691 %
||T1||/||T2|| : 3.4945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.678434 |
| 3 3 | 1 1 | 70 | | 0.678434 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.145442 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.145442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192282
Printed all double excitations greater than 0.055024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4981 %
Double Excitation Contribution : 7.5019 %
||T1||/||T2|| : 3.5114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.622260 |
| 2 2 | 1 1 | 55 | | 0.451283 |
| 3 3 | 1 1 | 70 | | 0.451283 |
| 6 6 | 1 1 | 113 | | -0.214015 |
| 7 7 | 1 1 | 128 | | -0.214015 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.065166 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.060995 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.060995 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.118726 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.118726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192352
Printed all double excitations greater than 0.054779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4047 %
Double Excitation Contribution : 6.5953 %
||T1||/||T2|| : 3.7633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.703656 |
| 2 2 | 1 1 | 55 | | -0.308618 |
| 3 3 | 1 1 | 70 | | -0.308618 |
| 6 6 | 1 1 | 113 | | 0.323959 |
| 7 7 | 1 1 | 128 | | 0.323959 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.059577 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.077399 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.077399 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.089072 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.089072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.193292
Printed all double excitations greater than 0.051363
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 70
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 0.8125047478 22.1093788652
2 0.8441438424 22.9703224243
3 0.8447454587 22.9866932365
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.532264427931949
@@ 1 2 -198.500625333335847
@@ 1 3 -198.500023717036214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2755 %
Double Excitation Contribution (+/-): 0.7079 % / 1.0166 %
||T1||/||T2|| : 7.5490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.593131 |
| 3 3 | 1 1 | 70 | | 0.593131 |
| 5 5 | 1 1 | 85 | | 0.260777 |
| 6 6 | 1 1 | 113 | | 0.303142 |
| 7 7 | 1 1 | 128 | | 0.303142 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.041115 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.041115 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.053737 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.053737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4828 %
Double Excitation Contribution (+/-): 0.9591 % / 1.5582 %
||T1||/||T2|| : 6.2230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.675339 |
| 3 3 | 1 1 | 70 | | -0.675339 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.058407 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.058407 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.064548 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.064548 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.033952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6817 %
Double Excitation Contribution (+/-): 0.3495 % / 0.9689 %
||T1||/||T2|| : 8.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.759058 |
| 5 5 | 1 1 | 85 | | 0.606771 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.027114 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.038276 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.033066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022964
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
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 0.1269762523 3.4551995879
2 0.7436539960 20.2358546049
3 0.7620787321 20.7372171785
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.217792923406932
@@ 2 2 -198.601115179728055
@@ 2 3 -198.582690443604150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4385 %
Double Excitation Contribution : 5.5615 %
||T1||/||T2|| : 4.1208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.962503 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.170752 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.047593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194359
Printed all double excitations greater than 0.047166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4509 %
Double Excitation Contribution : 8.5491 %
||T1||/||T2|| : 3.2706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.932846 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.174061 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.111067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.191260
Printed all double excitations greater than 0.058478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9265 %
Double Excitation Contribution : 7.0735 %
||T1||/||T2|| : 3.6245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.936099 |
| 5 6 | 2 1 | 82 | | -0.209824 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.181587 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.057568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192797
Printed all double excitations greater than 0.053192
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
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 0.0859069687 2.3376475320
2 0.7285474288 19.8247840013
3 0.7468119638 20.3217872784
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.258862207030063
@@ 2 2 -198.616221746907740
@@ 2 3 -198.597957211988245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5175 %
Double Excitation Contribution (+/-): 0.3216 % / 1.1609 %
||T1||/||T2|| : 8.1520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.980702 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.071553 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.027228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1000 %
Double Excitation Contribution (+/-): 0.6756 % / 1.2244 %
||T1||/||T2|| : 7.1855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.520892 |
| 5 6 | 2 1 | 82 | | 0.829324 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.055105 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.056502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5334 %
Double Excitation Contribution (+/-): 1.8195 % / 2.6472 %
||T1||/||T2|| : 4.6247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.826259 |
| 5 6 | 2 1 | 82 | | 0.496933 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.094267 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.066437 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.068871 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.106402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042269
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1269762523 3.4551995879
2 0.7436539960 20.2358546049
3 0.7620787321 20.7372171785
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.217792923406932
@@ 3 2 -198.601115179728055
@@ 3 3 -198.582690443604122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4385 %
Double Excitation Contribution : 5.5615 %
||T1||/||T2|| : 4.1208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.962503 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.170752 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.047593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194359
Printed all double excitations greater than 0.047166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4509 %
Double Excitation Contribution : 8.5491 %
||T1||/||T2|| : 3.2706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.932846 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.174061 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.111067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.191260
Printed all double excitations greater than 0.058478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9265 %
Double Excitation Contribution : 7.0735 %
||T1||/||T2|| : 3.6245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.936099 |
| 5 7 | 2 1 | 90 | | -0.209824 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.181587 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.057568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192797
Printed all double excitations greater than 0.053192
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0859069687 2.3376475320
2 0.7285474288 19.8247840013
3 0.7468119638 20.3217872784
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.258862207030091
@@ 3 2 -198.616221746907740
@@ 3 3 -198.597957211988245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5175 %
Double Excitation Contribution (+/-): 0.3216 % / 1.1609 %
||T1||/||T2|| : 8.1520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.980702 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.071553 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.027228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1000 %
Double Excitation Contribution (+/-): 0.6756 % / 1.2244 %
||T1||/||T2|| : 7.1855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.520892 |
| 5 7 | 2 1 | 90 | | 0.829324 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.055105 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.056502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5334 %
Double Excitation Contribution (+/-): 1.8195 % / 2.6472 %
||T1||/||T2|| : 4.6247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.826259 |
| 5 7 | 2 1 | 90 | | 0.496933 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.094267 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.066437 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.068871 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.106402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042269
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8593819671 23.3849728898
2 0.8608328772 23.4244541632
3 0.8978767873 24.4324702316
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.485387208647552
@@ 4 2 -198.483936298503323
@@ 4 3 -198.446892388475078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8666 %
Double Excitation Contribution : 8.1334 %
||T1||/||T2|| : 3.3608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.676340 |
| 3 2 | 1 1 | 17 | | 0.676379 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.145000 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.144992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.191694
Printed all double excitations greater than 0.057038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2453 %
Double Excitation Contribution : 7.7547 %
||T1||/||T2|| : 3.4490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.677739 |
| 3 2 | 1 1 | 17 | | -0.677737 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.143708 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.143708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.192089
Printed all double excitations greater than 0.055695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2943 %
Double Excitation Contribution : 6.7057 %
||T1||/||T2|| : 3.7300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.679279 |
| 7 6 | 1 1 | 55 | | 0.679619 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.119783 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.119847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.193178
Printed all double excitations greater than 0.051791
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8441460755 22.9703831896
2 0.8606776098 23.4202291220
3 0.8893568279 24.2006303429
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.500623100251715
@@ 4 2 -198.484091565916088
@@ 4 3 -198.455412347876177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4829 %
Double Excitation Contribution (+/-): 0.9590 % / 1.5581 %
||T1||/||T2|| : 6.2231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.675341 |
| 3 2 | 1 1 | 17 | | 0.675340 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.058406 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.058406 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.064547 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.064548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6468 %
Double Excitation Contribution (+/-): 1.3066 % / 2.0466 %
||T1||/||T2|| : 5.3686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.693739 |
| 3 2 | 1 1 | 17 | | -0.693739 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.066916 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.066916 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.073538 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.073538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196618
Printed all double excitations greater than 0.036623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4689 %
Double Excitation Contribution (+/-): 1.4383 % / 2.0928 %
||T1||/||T2|| : 5.2268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.680066 |
| 7 6 | 1 1 | 55 | | 0.680172 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.037585 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.060276 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.065158 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.060286 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.065169 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.039768 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.039765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037582
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.129
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4987868260 13.5726799604
2 0.7749324409 21.0869843853
3 0.8285224233 22.5452419881
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.845982349771162
@@ 5 2 -198.569836734874031
@@ 5 3 -198.516246752402679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5434 %
Double Excitation Contribution : 3.4566 %
||T1||/||T2|| : 5.2849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.238432 |
| 3 7 | 1 1 | 129 | | 0.238432 |
| 5 1 | 1 2 | 29 | | 0.902832 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.074668 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.047094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3560 %
Double Excitation Contribution : 6.6440 %
||T1||/||T2|| : 3.7485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.681726 |
| 3 7 | 1 1 | 129 | | 0.681726 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.121690 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.121691 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.073122 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.073122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.193242
Printed all double excitations greater than 0.051552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9244 %
Double Excitation Contribution : 8.0756 %
||T1||/||T2|| : 3.3739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.594118 |
| 3 7 | 1 1 | 129 | | 0.594116 |
| 5 1 | 1 2 | 29 | | -0.252254 |
| 5 1 | 2 2 | 30 | | -0.305404 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.130380 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.130381 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068452 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.191754
Printed all double excitations greater than 0.056835
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.129
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1822783233 4.9600454893
2 0.7417931227 20.1852176664
3 0.7625012993 20.7487158162
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.162490852413839
@@ 5 2 -198.602976053035093
@@ 5 3 -198.582267876431644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5129 %
Double Excitation Contribution (+/-): 0.1229 % / 0.3642 %
||T1||/||T2|| : 14.2925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.981605 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8124 %
Double Excitation Contribution (+/-): 0.9538 % / 1.2338 %
||T1||/||T2|| : 6.6867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.684588 |
| 3 7 | 1 1 | 129 | | 0.684560 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.057865 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.057861 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.051578 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.051575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4840 %
Double Excitation Contribution (+/-): 0.9779 % / 1.5381 %
||T1||/||T2|| : 6.2246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.694269 |
| 3 7 | 1 1 | 129 | | 0.694296 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.060152 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.060158 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.055464 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.055463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031724
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2184388360 5.9440230933
2 0.6710290179 18.2596284211
3 0.8294584269 22.5707119412
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.126330339723893
@@ 6 2 -198.673740157880445
@@ 6 3 -198.515310748820070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9323 %
Double Excitation Contribution : 7.0677 %
||T1||/||T2|| : 3.6261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.955406 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.202214 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.053536 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.056605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.192803
Printed all double excitations greater than 0.053170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0882 %
Double Excitation Contribution : 6.9118 %
||T1||/||T2|| : 3.6699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.956987 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.057383 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.169656 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.062070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192964
Printed all double excitations greater than 0.052581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5295 %
Double Excitation Contribution : 8.4705 %
||T1||/||T2|| : 3.2872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 32 | | 0.947106 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.191714 |
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | -0.059393 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.069091 |
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.058562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.191342
Printed all double excitations greater than 0.058208
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1878598359 5.1119261715
2 0.6587331446 17.9250406889
3 0.8208457752 22.3363497671
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.156909339873010
@@ 6 2 -198.686036031166992
@@ 6 3 -198.523923400508608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2977 %
Double Excitation Contribution (+/-): 0.3111 % / 1.3913 %
||T1||/||T2|| : 7.5989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.980336 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.082891 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.028211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198290
Printed all double excitations greater than 0.026095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3745 %
Double Excitation Contribution (+/-): 1.0292 % / 1.5962 %
||T1||/||T2|| : 6.0900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.975577 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.083438 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.077312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5688 %
Double Excitation Contribution (+/-): 1.3263 % / 2.1050 %
||T1||/||T2|| : 5.3051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 32 | | 0.958632 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.091892 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.094960 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.039251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037047
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2184388360 5.9440230933
2 0.6710290179 18.2596284211
3 0.8294584269 22.5707119412
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.126330339723893
@@ 7 2 -198.673740157880445
@@ 7 3 -198.515310748820042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9323 %
Double Excitation Contribution : 7.0677 %
||T1||/||T2|| : 3.6261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.955406 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.202214 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.053536 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.056605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.192803
Printed all double excitations greater than 0.053170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0882 %
Double Excitation Contribution : 6.9118 %
||T1||/||T2|| : 3.6699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.956987 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.057383 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.169656 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.062070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192964
Printed all double excitations greater than 0.052581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5295 %
Double Excitation Contribution : 8.4705 %
||T1||/||T2|| : 3.2872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 40 | | 0.947106 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.191714 |
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | -0.059393 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.069091 |
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.058562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.191342
Printed all double excitations greater than 0.058208
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1878598359 5.1119261715
2 0.6587331446 17.9250406889
3 0.8208457752 22.3363497671
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.156909339872982
@@ 7 2 -198.686036031166992
@@ 7 3 -198.523923400508579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2977 %
Double Excitation Contribution (+/-): 0.3111 % / 1.3913 %
||T1||/||T2|| : 7.5989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.980336 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.082891 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.028211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198290
Printed all double excitations greater than 0.026095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3745 %
Double Excitation Contribution (+/-): 1.0292 % / 1.5962 %
||T1||/||T2|| : 6.0900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.975577 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.083438 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.077312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5688 %
Double Excitation Contribution (+/-): 1.3263 % / 2.1050 %
||T1||/||T2|| : 5.3051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 40 | | 0.958632 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.091892 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.094960 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.039251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037047
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7749324149 21.0869836778
2 0.7764200646 21.1274646866
3 0.9811981339 26.6997594080
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.569836760876058
@@ 8 2 -198.568349111128214
@@ 8 3 -198.363571041833808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3560 %
Double Excitation Contribution : 6.6440 %
||T1||/||T2|| : 3.7485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.681720 |
| 3 6 | 1 1 | 55 | | 0.681732 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.121691 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.121689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193242
Printed all double excitations greater than 0.051552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5224 %
Double Excitation Contribution : 6.4776 %
||T1||/||T2|| : 3.7997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.682159 |
| 3 6 | 1 1 | 55 | | 0.682160 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.121756 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.121756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.193414
Printed all double excitations greater than 0.050902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8364 %
Double Excitation Contribution : 8.1636 %
||T1||/||T2|| : 3.3540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.675894 |
| 7 2 | 1 1 | 17 | | 0.676260 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.143487 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.143401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.191663
Printed all double excitations greater than 0.057144
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7625021116 20.7487379207
2 0.7765446254 21.1308541590
3 0.9725189311 26.4635862859
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.582267064105537
@@ 8 2 -198.568224550304279
@@ 8 3 -198.372250244633165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4841 %
Double Excitation Contribution (+/-): 0.9778 % / 1.5381 %
||T1||/||T2|| : 6.2247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.694286 |
| 3 6 | 1 1 | 55 | | 0.694277 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.060153 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.060153 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.055461 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.055462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2462 %
Double Excitation Contribution (+/-): 1.0645 % / 1.6893 %
||T1||/||T2|| : 5.9425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.695614 |
| 3 6 | 1 1 | 55 | | 0.695618 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.062078 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.062077 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.057287 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.057286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4365 %
Double Excitation Contribution (+/-): 1.4292 % / 2.1343 %
||T1||/||T2|| : 5.2021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.692480 |
| 7 2 | 1 1 | 17 | | 0.692650 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.067286 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.073914 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.067263 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.073889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.196404
Printed all double excitations greater than 0.037755
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.3447691757449718
Iter. 1: Coupled cluster CCSD energy : -199.3161060613131212
Iter. 2: Coupled cluster CCSD energy : -199.3266932189406191
Iter. 3: Coupled cluster CCSD energy : -199.3317837044669147
Iter. 4: Coupled cluster CCSD energy : -199.3321973937453038
Iter. 5: Coupled cluster CCSD energy : -199.3323049185838443
Iter. 6: Coupled cluster CCSD energy : -199.3323059297309214
Iter. 7: Coupled cluster CCSD energy : -199.3322943025724214
Iter. 8: Coupled cluster CCSD energy : -199.3322882702892969
Iter. 9: Coupled cluster CCSD energy : -199.3322855307808084
Iter. 10: Coupled cluster CCSD energy : -199.3322851264322537
Iter. 11: Coupled cluster CCSD energy : -199.3322846519533584
Iter. 12: Coupled cluster CCSD energy : -199.3322847090161645
Iter. 13: Coupled cluster CCSD energy : -199.3322847269608076
Iter. 14: Coupled cluster CCSD energy : -199.3322847163811389
Iter. 15: Coupled cluster CCSD energy : -199.3322847181103441
CCSD energy converged to within 0.10D-07 is -199.332284718110
Final 2-norm of the CC vector function: 7.57279584D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7450904292
Total RSTAR energy: -199.3447691757
Total CCSD energy: -199.3322847181
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4004254070 10.8961295983
2 0.4050705400 11.0225300952
3 0.7783673665 21.1804534676
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.931859311072373
@@ 1 2 -198.927214178143629
@@ 1 3 -198.553917351564564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1709 %
Double Excitation Contribution : 99.8291 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.017206 |
| 3 3 | 1 1 | 70 | | -0.017206 |
| 6 6 | 1 1 | 113 | | -0.021032 |
| 7 7 | 1 1 | 128 | | 0.021032 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.574040 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.574040 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.367919 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.367919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.008268
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2878 %
Double Excitation Contribution : 99.7122 %
||T1||/||T2|| : 0.0537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.017689 |
| 3 3 | 1 1 | 70 | | 0.017689 |
| 5 5 | 1 1 | 85 | | 0.032555 |
| 6 6 | 1 1 | 113 | | -0.021454 |
| 7 7 | 1 1 | 128 | | -0.021454 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.566462 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.566462 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.378290 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.378290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.010730
Printed all double excitations greater than 0.199712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0486 %
Double Excitation Contribution : 64.9514 %
||T1||/||T2|| : 0.7346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.120982 |
| 5 5 | 1 1 | 85 | | 0.550538 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.708431 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.165336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.118404
Printed all double excitations greater than 0.161185
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8143120342 22.1585576306
2 0.8355803853 22.7372989016
3 0.8548029624 23.2603718333
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.517972683866617
@@ 1 2 -198.496704332852630
@@ 1 3 -198.477481755725307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3808 %
Double Excitation Contribution (+/-): 0.3791 % / 1.2401 %
||T1||/||T2|| : 7.7948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.526278 |
| 3 3 | 1 1 | 70 | | 0.526278 |
| 5 5 | 1 1 | 85 | | 0.379773 |
| 6 6 | 1 1 | 113 | | 0.356776 |
| 7 7 | 1 1 | 128 | | 0.356776 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.028447 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.048288 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.048288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1748 %
Double Excitation Contribution (+/-): 0.2764 % / 1.5487 %
||T1||/||T2|| : 7.3341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.714231 |
| 5 5 | 1 1 | 85 | | 0.622710 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.061061 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.048933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2748 %
Double Excitation Contribution (+/-): 0.3460 % / 1.3792 %
||T1||/||T2|| : 7.5474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.609324 |
| 3 3 | 1 1 | 70 | | -0.609324 |
| 6 6 | 1 1 | 113 | | 0.340803 |
| 7 7 | 1 1 | 128 | | -0.340803 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.029284 |
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.026930 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.029284 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.026930 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.051906 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.051906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026270
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1207634369 3.2861402806
2 0.7657062402 20.8359266928
3 0.7882365159 21.4490066831
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.211521281187970
@@ 2 2 -198.566578477955829
@@ 2 3 -198.544048202187753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2929 %
Double Excitation Contribution : 8.7071 %
||T1||/||T2|| : 3.2380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.945550 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.245821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191095
Printed all double excitations greater than 0.059016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7651 %
Double Excitation Contribution : 5.2349 %
||T1||/||T2|| : 4.2547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.472256 |
| 5 6 | 2 1 | 82 | | 0.842545 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.053283 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.091525 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.046538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.194695
Printed all double excitations greater than 0.045760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3551 %
Double Excitation Contribution : 76.6449 %
||T1||/||T2|| : 0.5520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.390589 |
| 1 2 | 2 1 | 32 | | 0.158061 |
| 5 6 | 1 1 | 81 | | 0.212986 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.828030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.096654
Printed all double excitations greater than 0.175094
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0818750858 2.2279344167
2 0.7291810881 19.8420267457
3 0.7361122946 20.0306344706
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.250409632317911
@@ 2 2 -198.603103630056353
@@ 2 3 -198.596172423490060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1194 %
Double Excitation Contribution (+/-): 0.1891 % / 1.6914 %
||T1||/||T2|| : 7.2233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.977609 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.098515 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198111
Printed all double excitations greater than 0.027427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1255 %
Double Excitation Contribution (+/-): 3.2209 % / 69.6536 %
||T1||/||T2|| : 0.6101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | 0.236737 |
| 5 6 | 1 1 | 81 | | 0.241675 |
| 5 6 | 2 1 | 82 | | -0.356921 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.794211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.104164
Printed all double excitations greater than 0.170733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6276 %
Double Excitation Contribution (+/-): 0.7170 % / 11.6554 %
||T1||/||T2|| : 2.6613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.537300 |
| 5 6 | 2 1 | 82 | | 0.753389 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.308058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.187219
Printed all double excitations greater than 0.070349
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1207634369 3.2861402806
2 0.7657062402 20.8359266928
3 0.7882365159 21.4490066831
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.211521281187942
@@ 3 2 -198.566578477955801
@@ 3 3 -198.544048202187724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2929 %
Double Excitation Contribution : 8.7071 %
||T1||/||T2|| : 3.2380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.945550 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.245821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191095
Printed all double excitations greater than 0.059016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7651 %
Double Excitation Contribution : 5.2349 %
||T1||/||T2|| : 4.2547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.472256 |
| 5 7 | 2 1 | 90 | | 0.842545 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.053283 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.091525 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.046538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.194695
Printed all double excitations greater than 0.045760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3551 %
Double Excitation Contribution : 76.6449 %
||T1||/||T2|| : 0.5520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.390589 |
| 1 3 | 2 1 | 40 | | 0.158061 |
| 5 7 | 1 1 | 89 | | 0.212986 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.828030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.096654
Printed all double excitations greater than 0.175094
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0818750858 2.2279344167
2 0.7291810881 19.8420267457
3 0.7361122946 20.0306344706
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.250409632317854
@@ 3 2 -198.603103630056324
@@ 3 3 -198.596172423490032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1194 %
Double Excitation Contribution (+/-): 0.1891 % / 1.6914 %
||T1||/||T2|| : 7.2233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.977609 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.098515 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198111
Printed all double excitations greater than 0.027427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1255 %
Double Excitation Contribution (+/-): 3.2209 % / 69.6536 %
||T1||/||T2|| : 0.6101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | 0.236737 |
| 5 7 | 1 1 | 89 | | 0.241675 |
| 5 7 | 2 1 | 90 | | -0.356921 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.794211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.104164
Printed all double excitations greater than 0.170733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6276 %
Double Excitation Contribution (+/-): 0.7170 % / 11.6554 %
||T1||/||T2|| : 2.6613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.537300 |
| 5 7 | 2 1 | 90 | | 0.753389 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.308058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.187219
Printed all double excitations greater than 0.070349
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4004268995 10.8961702108
2 0.8748868412 23.8068819765
3 0.8792725402 23.9262229157
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.931857818591169
@@ 4 2 -198.457397876896948
@@ 4 3 -198.453012177944032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0885 %
Double Excitation Contribution : 99.9115 %
||T1||/||T2|| : 0.0298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.012382 |
| 3 2 | 1 1 | 17 | | 0.012382 |
| 6 7 | 1 1 | 70 | | -0.015130 |
| 7 6 | 1 1 | 55 | | -0.015130 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.826257 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.529559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.005950
Printed all double excitations greater than 0.199911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8237 %
Double Excitation Contribution : 15.1763 %
||T1||/||T2|| : 2.3642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.588651 |
| 3 2 | 1 1 | 17 | | 0.588651 |
| 6 7 | 1 1 | 70 | | 0.274954 |
| 7 6 | 1 1 | 55 | | 0.274954 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.163386 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.246675 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.100379 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.100379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.184200
Printed all double excitations greater than 0.077913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2762 %
Double Excitation Contribution : 5.7238 %
||T1||/||T2|| : 4.0584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.619660 |
| 3 2 | 1 1 | 17 | | -0.619660 |
| 6 7 | 1 1 | 70 | | 0.291310 |
| 7 6 | 1 1 | 55 | | -0.291310 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.048010 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.048010 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.108740 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.108740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194192
Printed all double excitations greater than 0.047849
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3926423013 10.6843405165
2 0.8174150684 22.2429954860
3 0.8548026546 23.2603634591
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.939642416857652
@@ 4 2 -198.514869649681401
@@ 4 3 -198.477482063471683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3336 %
Double Excitation Contribution (+/-): 0.0982 % / 99.5682 %
||T1||/||T2|| : 0.0579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.022062 |
| 3 2 | 1 1 | 17 | | -0.022062 |
| 6 7 | 1 1 | 70 | | -0.030632 |
| 7 6 | 1 1 | 55 | | 0.030632 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.846983 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.491509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.011552
Printed all double excitations greater than 0.199666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3895 %
Double Excitation Contribution (+/-): 0.1249 % / 83.4855 %
||T1||/||T2|| : 0.4427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.250388 |
| 3 2 | 1 1 | 17 | | -0.250388 |
| 6 7 | 1 1 | 70 | | 0.133943 |
| 7 6 | 1 1 | 55 | | -0.133943 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.426943 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.758083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.080968
Printed all double excitations greater than 0.182878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2748 %
Double Excitation Contribution (+/-): 0.3465 % / 1.3787 %
||T1||/||T2|| : 7.5474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.609316 |
| 3 2 | 1 1 | 17 | | 0.609317 |
| 6 7 | 1 1 | 70 | | 0.340816 |
| 7 6 | 1 1 | 55 | | 0.340816 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.029327 |
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.026978 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.029327 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.026978 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.051859 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.051859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026270
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4963484442 13.5063282176
2 0.7971486802 21.6915190106
3 0.8630273273 23.4841681863
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.835936273892429
@@ 5 2 -198.535136037867233
@@ 5 3 -198.469257390832382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5026 %
Double Excitation Contribution : 5.4974 %
||T1||/||T2|| : 4.1461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.229374 |
| 3 7 | 1 1 | 129 | | 0.229374 |
| 5 1 | 1 2 | 29 | | 0.894001 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.108736 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.077562 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.077562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194425
Printed all double excitations greater than 0.046893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9694 %
Double Excitation Contribution : 6.0306 %
||T1||/||T2|| : 3.9474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.679020 |
| 3 7 | 1 1 | 129 | | 0.679020 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.103212 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.103212 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061732 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193876
Printed all double excitations greater than 0.049115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9278 %
Double Excitation Contribution : 11.0722 %
||T1||/||T2|| : 2.8340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.548220 |
| 3 7 | 1 1 | 129 | | 0.548220 |
| 5 1 | 1 1 | 1 | | -0.191492 |
| 5 1 | 1 2 | 29 | | -0.229974 |
| 5 1 | 2 2 | 30 | | -0.431830 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.100887 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.100887 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.093956 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.088711 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.123930 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.123930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.188603
Printed all double excitations greater than 0.066550
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1645974298 4.4789239025
2 0.4223583356 11.4929549446
3 0.4239702999 11.5368187230
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.167687288301920
@@ 5 2 -198.909926382498981
@@ 5 3 -198.908314418254719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4697 %
Double Excitation Contribution (+/-): 0.1120 % / 0.4183 %
||T1||/||T2|| : 13.6958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.980962 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003203 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.008365 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.009329 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007074 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009644 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003332 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005542 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004771 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008028 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.007215 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010777 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003323 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.008494 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004142 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004626 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.002958 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004626 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.002958 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007725 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009400 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010929 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004129 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006348 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004043 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003651 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008028 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010139 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004194 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003945 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003651 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005463 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003824 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003193 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.002929 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003788 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004772 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003088 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003193 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.002929 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003788 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004772 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003088 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003363 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005561 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003183 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004104 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.002951 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003363 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005561 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003183 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003839 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003389 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003565 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003277 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004264 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003091 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003839 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003389 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003565 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003277 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004264 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003091 |
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.003038 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003870 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003884 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003163 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004495 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003473 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004238 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005660 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003635 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003151 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003444 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004441 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003985 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005182 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008083 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003163 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004495 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003473 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004238 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005660 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003635 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003151 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003444 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004441 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005182 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008083 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003985 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006826 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004003 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004398 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003684 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008549 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003776 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003566 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004872 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003124 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003557 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004890 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003087 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006826 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004003 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004398 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003684 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008549 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003776 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003566 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004872 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003124 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003557 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004890 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.002913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4899 %
Double Excitation Contribution (+/-): 0.0929 % / 99.4172 %
||T1||/||T2|| : 0.0702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.042216 |
| 3 7 | 1 1 | 129 | | -0.042216 |
| 6 2 | 1 1 | 57 | | -0.020692 |
| 7 3 | 1 1 | 72 | | 0.020692 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.693289 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.013998
Printed all double excitations greater than 0.199510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6412 %
Double Excitation Contribution (+/-): 0.0900 % / 99.2688 %
||T1||/||T2|| : 0.0803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.043485 |
| 3 7 | 1 1 | 129 | | -0.043485 |
| 5 1 | 1 1 | 1 | | -0.018414 |
| 5 1 | 1 2 | 29 | | -0.030948 |
| 6 2 | 1 1 | 57 | | 0.020247 |
| 7 3 | 1 1 | 72 | | 0.020247 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.692696 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.692696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.016015
Printed all double excitations greater than 0.199358
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1993189527 5.4237446027
2 0.6967652630 18.9599472748
3 0.7109685445 19.3464382254
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.132965765392527
@@ 6 2 -198.635519455141008
@@ 6 3 -198.621316173617572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6987 %
Double Excitation Contribution : 14.3013 %
||T1||/||T2|| : 2.4479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.916506 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.334358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.185147
Printed all double excitations greater than 0.075634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2335 %
Double Excitation Contribution : 8.7665 %
||T1||/||T2|| : 3.2260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.933173 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.181398 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.134995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191032
Printed all double excitations greater than 0.059216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5475 %
Double Excitation Contribution : 85.4525 %
||T1||/||T2|| : 0.4126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.147069 |
| 5 2 | 1 1 | 31 | | 0.322435 |
| 5 2 | 2 1 | 32 | | -0.090819 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.874594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.076282
Printed all double excitations greater than 0.184881
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1787814275 4.8648901135
2 0.6365644955 17.3218010623
3 0.6805637597 18.5190819442
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.153503290604448
@@ 6 2 -198.695720222581571
@@ 6 3 -198.651720958425472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2139 %
Double Excitation Contribution (+/-): 0.1556 % / 2.6306 %
||T1||/||T2|| : 5.9069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.973775 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.137075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197194
Printed all double excitations greater than 0.033383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.7167 %
Double Excitation Contribution (+/-): 2.3502 % / 67.9331 %
||T1||/||T2|| : 0.6502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | -0.133443 |
| 1 6 | 2 1 | 83 | | 0.256172 |
| 5 2 | 1 1 | 31 | | 0.428099 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.782074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.109026
Printed all double excitations greater than 0.167670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5469 %
Double Excitation Contribution (+/-): 0.5136 % / 1.9395 %
||T1||/||T2|| : 6.3059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.962201 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.069468 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.070169 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.048720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.031325
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1993189527 5.4237446027
2 0.6967652630 18.9599472748
3 0.7109685445 19.3464382254
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.132965765392498
@@ 7 2 -198.635519455140980
@@ 7 3 -198.621316173617544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6987 %
Double Excitation Contribution : 14.3013 %
||T1||/||T2|| : 2.4479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.916506 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.334358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.185147
Printed all double excitations greater than 0.075634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2335 %
Double Excitation Contribution : 8.7665 %
||T1||/||T2|| : 3.2260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.933173 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.181398 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.134995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191032
Printed all double excitations greater than 0.059216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5475 %
Double Excitation Contribution : 85.4525 %
||T1||/||T2|| : 0.4126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.147069 |
| 5 3 | 1 1 | 39 | | 0.322435 |
| 5 3 | 2 1 | 40 | | -0.090819 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.874594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.076282
Printed all double excitations greater than 0.184881
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1787814275 4.8648901135
2 0.6365644955 17.3218010623
3 0.6805637597 18.5190819442
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.153503290604419
@@ 7 2 -198.695720222581542
@@ 7 3 -198.651720958425443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2139 %
Double Excitation Contribution (+/-): 0.1556 % / 2.6306 %
||T1||/||T2|| : 5.9069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.973775 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.137075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197194
Printed all double excitations greater than 0.033383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.7167 %
Double Excitation Contribution (+/-): 2.3502 % / 67.9331 %
||T1||/||T2|| : 0.6502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | -0.133443 |
| 1 7 | 2 1 | 91 | | 0.256172 |
| 5 3 | 1 1 | 39 | | 0.428099 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.782074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.109026
Printed all double excitations greater than 0.167670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5469 %
Double Excitation Contribution (+/-): 0.5136 % / 1.9395 %
||T1||/||T2|| : 6.3059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.962201 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.069468 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.070169 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.048720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.031325
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4201984046 11.4341802324
2 0.7971483380 21.6915096970
3 0.7996427265 21.7593854627
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.912086313493688
@@ 8 2 -198.535136380135867
@@ 8 3 -198.532641991564731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1203 %
Double Excitation Contribution : 99.8797 %
||T1||/||T2|| : 0.0347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.020740 |
| 3 6 | 1 1 | 55 | | -0.020740 |
| 6 3 | 1 1 | 32 | | -0.010586 |
| 7 2 | 1 1 | 17 | | 0.010586 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694836 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.006937
Printed all double excitations greater than 0.199880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9693 %
Double Excitation Contribution : 6.0307 %
||T1||/||T2|| : 3.9474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.679019 |
| 3 6 | 1 1 | 55 | | 0.679020 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.103218 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.103218 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.049116 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.049116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193875
Printed all double excitations greater than 0.049115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6702 %
Double Excitation Contribution : 5.3298 %
||T1||/||T2|| : 4.2146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.681295 |
| 3 6 | 1 1 | 55 | | 0.681294 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.104284 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.104284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.194597
Printed all double excitations greater than 0.046173
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4223584759 11.4929587612
2 0.7820448462 21.2805227791
3 0.7848787895 21.3576383002
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.909926242241966
@@ 8 2 -198.550239871918563
@@ 8 3 -198.547405928580247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4898 %
Double Excitation Contribution (+/-): 0.0929 % / 99.4174 %
||T1||/||T2|| : 0.0702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.042211 |
| 3 6 | 1 1 | 55 | | -0.042211 |
| 6 3 | 1 1 | 32 | | 0.020689 |
| 7 2 | 1 1 | 17 | | 0.020689 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693290 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.013997
Printed all double excitations greater than 0.199510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2448 %
Double Excitation Contribution (+/-): 0.4540 % / 1.3012 %
||T1||/||T2|| : 7.4816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.688825 |
| 3 6 | 1 1 | 55 | | 0.688824 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.052379 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.052379 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.035943 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.035943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.3336 %
Double Excitation Contribution (+/-): 0.3314 % / 30.3350 %
||T1||/||T2|| : 1.5036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.578871 |
| 3 6 | 1 1 | 55 | | 0.578871 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.364163 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.364163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.166534
Printed all double excitations greater than 0.110755
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.3322847181103441
Iter. 1: Coupled cluster CC3 energy : -199.3577793581526691
Iter. 2: Coupled cluster CC3 energy : -199.3555556332422043
Iter. 3: Coupled cluster CC3 energy : -199.3576045401733268
Iter. 4: Coupled cluster CC3 energy : -199.3578335766621592
Iter. 5: Coupled cluster CC3 energy : -199.3578087977242035
Iter. 6: Coupled cluster CC3 energy : -199.3578162591472278
Iter. 7: Coupled cluster CC3 energy : -199.3578179289647778
Iter. 8: Coupled cluster CC3 energy : -199.3578112951416585
Iter. 9: Coupled cluster CC3 energy : -199.3578129770463079
Iter. 10: Coupled cluster CC3 energy : -199.3578122132570911
Iter. 11: Coupled cluster CC3 energy : -199.3578127448080863
Iter. 12: Coupled cluster CC3 energy : -199.3578127533330360
CC3 energy converged to within 0.10D-07 is -199.357812753333
Final 2-norm of the CC vector function: 1.88095927D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7450904292
Total RSTAR energy: -199.3322847181
Total CC3 energy: -199.3578127533
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.778367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2409111355 6.5555254689
2 0.2497233965 6.7953192879
3 0.6389765173 17.3874355144
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.116901617818797
@@ 1 2 -199.108089356851366
@@ 1 3 -198.718836235996463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0839 %
Double Excitation Contribution : 99.9161 %
||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 | 55 | | 0.010529 |
| 3 3 | 1 1 | 70 | | -0.010529 |
| 6 6 | 1 1 | 113 | | -0.014457 |
| 7 7 | 1 1 | 128 | | 0.014457 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.596032 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.596032 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.331544 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.331544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.005792
Printed all double excitations greater than 0.199916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1597 %
Double Excitation Contribution : 99.8403 %
||T1||/||T2|| : 0.0400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.011542 |
| 3 3 | 1 1 | 70 | | 0.011542 |
| 5 5 | 1 1 | 85 | | 0.025825 |
| 6 6 | 1 1 | 113 | | -0.014730 |
| 7 7 | 1 1 | 128 | | -0.014730 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.579234 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.579234 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.358387 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.358387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.007993
Printed all double excitations greater than 0.199840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.9042 %
Double Excitation Contribution : 86.0958 %
||T1||/||T2|| : 0.4019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.083891 |
| 5 5 | 1 1 | 85 | | 0.342233 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.192968 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.192968 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.663512 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.354213 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.354213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.074577
Printed all double excitations greater than 0.185576
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= 0.638977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245177 6.671601
2 0.253731 6.904368
3 0.644818 17.546393
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= 0.644818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245003 6.666876
2 0.253569 6.899973
3 0.644586 17.540078
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= 0.644586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245010 6.667058
2 0.253576 6.900145
3 0.644594 17.540285
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.713219132426644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0860 %
Double Excitation Contribution : 99.9140 %
||T1||/||T2|| : 0.0293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.010733 |
| 3 3 | 1 1 | 70 | | -0.010733 |
| 6 6 | 1 1 | 113 | | -0.014663 |
| 7 7 | 1 1 | 128 | | 0.014663 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.594413 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.594413 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.334030 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.334030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.005865
Printed all double excitations greater than 0.199914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1616 %
Double Excitation Contribution : 99.8384 %
||T1||/||T2|| : 0.0402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.011727 |
| 3 3 | 1 1 | 70 | | 0.011727 |
| 5 5 | 1 1 | 85 | | 0.025801 |
| 6 6 | 1 1 | 113 | | -0.014920 |
| 7 7 | 1 1 | 128 | | -0.014920 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.578175 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.578175 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.359793 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.359793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.008040
Printed all double excitations greater than 0.199838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4728 %
Double Excitation Contribution : 85.5272 %
||T1||/||T2|| : 0.4114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.086547 |
| 5 5 | 1 1 | 85 | | 0.348948 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.186614 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.186614 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.674278 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.342543 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.342543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.076086
Printed all double excitations greater than 0.184962
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= 0.253576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255616 6.955653
2 0.263622 7.173508
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= 0.263622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255363 6.948793
2 0.263384 7.167038
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= 0.263384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255369 6.948950
2 0.263389 7.167189
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.094423405275109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0913 %
Double Excitation Contribution : 99.9087 %
||T1||/||T2|| : 0.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.011221 |
| 3 3 | 1 1 | 70 | | -0.011221 |
| 6 6 | 1 1 | 113 | | -0.015165 |
| 7 7 | 1 1 | 128 | | 0.015165 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.590875 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.590875 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.339376 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.339376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.006043
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1668 %
Double Excitation Contribution : 99.8332 %
||T1||/||T2|| : 0.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.012180 |
| 3 3 | 1 1 | 70 | | 0.012180 |
| 5 5 | 1 1 | 85 | | 0.025823 |
| 6 6 | 1 1 | 113 | | -0.015388 |
| 7 7 | 1 1 | 128 | | -0.015388 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.575794 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.575794 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.362925 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.362925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.008169
Printed all double excitations greater than 0.199833
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255569 6.954399
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255565 6.954267
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.102248134753751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0914 %
Double Excitation Contribution : 99.9086 %
||T1||/||T2|| : 0.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.011224 |
| 3 3 | 1 1 | 70 | | -0.011224 |
| 6 6 | 1 1 | 113 | | -0.015172 |
| 7 7 | 1 1 | 128 | | 0.015172 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.590842 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.590842 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.339420 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.339420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.006045
Printed all double excitations greater than 0.199909
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.854803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8119109935 22.0932219882
2 0.8282354626 22.5374333902
3 0.8409603656 22.8836956148
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.545901759839438
@@ 1 2 -198.529577290691918
@@ 1 3 -198.516852387692836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5411 %
Double Excitation Contribution (+/-): 0.8659 % / 2.5930 %
||T1||/||T2|| : 5.2831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.504951 |
| 3 3 | 1 1 | 70 | | 0.504951 |
| 5 5 | 1 1 | 85 | | 0.467520 |
| 6 6 | 1 1 | 113 | | 0.325190 |
| 7 7 | 1 1 | 128 | | 0.325190 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.042196 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.044885 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.042196 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.044885 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.044026 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.066036 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.066036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196511
Printed all double excitations greater than 0.037196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2108 %
Double Excitation Contribution (+/-): 2.7849 % / 8.0042 %
||T1||/||T2|| : 2.8755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.612876 |
| 2 2 | 1 1 | 55 | | -0.236190 |
| 3 3 | 1 1 | 70 | | -0.236190 |
| 5 5 | 1 1 | 85 | | 0.572093 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.104895 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.122632 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.104895 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.122632 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.067627 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.108959 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.108959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.188903
Printed all double excitations greater than 0.065694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.4506 %
Double Excitation Contribution (+/-): 10.6620 % / 23.8874 %
||T1||/||T2|| : 1.3764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.727220 |
| 5 5 | 1 1 | 85 | | 0.327836 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.222013 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.197605 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.222013 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.197605 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.248614 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.248614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.161803
Printed all double excitations greater than 0.117557
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= 0.840960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811927 22.093660
2 0.828381 22.541406
3 0.841287 22.892580
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= 0.841287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811928 22.093675
2 0.828379 22.541340
3 0.841280 22.892405
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.516532323324242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5731 %
Double Excitation Contribution (+/-): 0.8537 % / 2.5732 %
||T1||/||T2|| : 5.3085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.505572 |
| 3 3 | 1 1 | 70 | | 0.505572 |
| 5 5 | 1 1 | 85 | | 0.465992 |
| 6 6 | 1 1 | 113 | | 0.325530 |
| 7 7 | 1 1 | 128 | | 0.325530 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.042198 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.044240 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.042198 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.044240 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.043857 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.066000 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.066000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196543
Printed all double excitations greater than 0.037024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6160 %
Double Excitation Contribution (+/-): 2.6633 % / 7.7207 %
||T1||/||T2|| : 2.9377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.616258 |
| 2 2 | 1 1 | 55 | | -0.233464 |
| 3 3 | 1 1 | 70 | | -0.233464 |
| 5 5 | 1 1 | 85 | | 0.575012 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.102191 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.119926 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.102191 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.119926 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.067963 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.106032 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.106032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.189331
Printed all double excitations greater than 0.064449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.5271 %
Double Excitation Contribution (+/-): 10.9486 % / 24.5243 %
||T1||/||T2|| : 1.3487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.725139 |
| 5 5 | 1 1 | 85 | | 0.318044 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.225022 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.200701 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.225022 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.200701 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.251976 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.251976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.160658
Printed all double excitations greater than 0.119118
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= 0.828379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811953 22.094377
2 0.828510 22.544910
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= 0.828510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811954 22.094385
2 0.828510 22.544899
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.529302928105864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6078 %
Double Excitation Contribution (+/-): 0.8415 % / 2.5508 %
||T1||/||T2|| : 5.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.506072 |
| 3 3 | 1 1 | 70 | | 0.506072 |
| 5 5 | 1 1 | 85 | | 0.464623 |
| 6 6 | 1 1 | 113 | | 0.325958 |
| 7 7 | 1 1 | 128 | | 0.325958 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.042083 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.043566 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.042083 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.043566 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.043673 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.065879 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.065879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9771 %
Double Excitation Contribution (+/-): 2.5568 % / 7.4660 %
||T1||/||T2|| : 2.9962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.619255 |
| 2 2 | 1 1 | 55 | | -0.230999 |
| 3 3 | 1 1 | 70 | | -0.230999 |
| 5 5 | 1 1 | 85 | | 0.577631 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.099768 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.117422 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.099768 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.117422 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.068262 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.103333 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.103333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.189713
Printed all double excitations greater than 0.063318
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.811954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811980 22.095101
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.545832695648016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6495 %
Double Excitation Contribution (+/-): 0.8244 % / 2.5262 %
||T1||/||T2|| : 5.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.506808 |
| 3 3 | 1 1 | 70 | | 0.506808 |
| 5 5 | 1 1 | 85 | | 0.462893 |
| 6 6 | 1 1 | 113 | | 0.326339 |
| 7 7 | 1 1 | 128 | | 0.326339 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.042102 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.042614 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.042102 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.042614 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.043448 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.065779 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.065779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036609
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.788237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1139263486 3.1000936426
2 0.6390457012 17.3893181025
3 0.7633928071 20.7729749782
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.243886404763714
@@ 2 2 -198.718767052156068
@@ 2 3 -198.594419946192659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9461 %
Double Excitation Contribution : 13.0539 %
||T1||/||T2|| : 2.5808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.922639 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.315450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.186490
Printed all double excitations greater than 0.072260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0936 %
Double Excitation Contribution : 90.9064 %
||T1||/||T2|| : 0.3163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | 0.081707 |
| 5 6 | 1 1 | 81 | | 0.276884 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.907061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.060311
Printed all double excitations greater than 0.190690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5622 %
Double Excitation Contribution : 7.4378 %
||T1||/||T2|| : 3.5277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.456565 |
| 5 6 | 2 1 | 82 | | 0.836272 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.060714 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.125003 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.055234 |
| 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | 0.054737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192418
Printed all double excitations greater than 0.054545
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= 0.763393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114022 3.102694
2 0.639876 17.411911
3 0.763399 20.773142
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.594413797761860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9745 %
Double Excitation Contribution : 13.0255 %
||T1||/||T2|| : 2.5840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.922795 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.315043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.186520
Printed all double excitations greater than 0.072182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0906 %
Double Excitation Contribution : 90.9094 %
||T1||/||T2|| : 0.3162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | 0.081926 |
| 5 6 | 1 1 | 81 | | 0.276680 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.906998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.060301
Printed all double excitations greater than 0.190693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5875 %
Double Excitation Contribution : 7.4125 %
||T1||/||T2|| : 3.5342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.456606 |
| 5 6 | 2 1 | 82 | | 0.836419 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.060497 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.124721 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.055179 |
| 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | 0.054622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.192445
Printed all double excitations greater than 0.054452
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= 0.639876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114486 3.115326
2 0.643842 17.519827
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= 0.643842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114472 3.114951
2 0.643719 17.516490
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= 0.643719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114473 3.114963
2 0.643723 17.516596
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.714089690735392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1056 %
Double Excitation Contribution : 12.8944 %
||T1||/||T2|| : 2.5991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.923511 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.313169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.186661
Printed all double excitations greater than 0.071818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0785 %
Double Excitation Contribution : 90.9215 %
||T1||/||T2|| : 0.3160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | 0.082989 |
| 5 6 | 1 1 | 81 | | 0.275692 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.906702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.060261
Printed all double excitations greater than 0.190706
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116262 3.163642
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116257 3.163503
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.241556165783152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5812 %
Double Excitation Contribution : 12.4188 %
||T1||/||T2|| : 2.6556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.926101 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.306255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.187170
Printed all double excitations greater than 0.070481
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.736112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0796310630 2.1668714498
2 0.5757993517 15.6682973881
3 0.7336047639 19.9624010884
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.278181690354529
@@ 2 2 -198.782013401591058
@@ 2 3 -198.624207989443789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2810 %
Double Excitation Contribution (+/-): 0.2058 % / 2.5132 %
||T1||/||T2|| : 5.9814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.973276 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.128301 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.032979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0496 %
Double Excitation Contribution (+/-): 3.6630 % / 78.2875 %
||T1||/||T2|| : 0.4693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | 0.145139 |
| 1 2 | 4 1 | 34 | | -0.085837 |
| 5 6 | 1 1 | 81 | | 0.371166 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.849335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.084970
Printed all double excitations greater than 0.181053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1645 %
Double Excitation Contribution (+/-): 0.4626 % / 2.3729 %
||T1||/||T2|| : 5.8538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.639944 |
| 5 6 | 2 1 | 82 | | 0.733913 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.073204 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.046751 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.045143 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.043327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197144
Printed all double excitations greater than 0.033678
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= 0.733605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079633 2.166936
2 0.575882 15.670551
3 0.733597 19.962184
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.624215974828644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2813 %
Double Excitation Contribution (+/-): 0.2058 % / 2.5129 %
||T1||/||T2|| : 5.9818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.973278 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.128286 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197263
Printed all double excitations greater than 0.032977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0506 %
Double Excitation Contribution (+/-): 3.6630 % / 78.2864 %
||T1||/||T2|| : 0.4693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | 0.145138 |
| 1 2 | 4 1 | 34 | | -0.085836 |
| 5 6 | 1 1 | 81 | | 0.371182 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.849329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.084972
Printed all double excitations greater than 0.181052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1644 %
Double Excitation Contribution (+/-): 0.4626 % / 2.3730 %
||T1||/||T2|| : 5.8537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.639944 |
| 5 6 | 2 1 | 82 | | 0.733915 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.073203 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.046752 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.045141 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.043328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197144
Printed all double excitations greater than 0.033679
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= 0.575882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080087 2.179281
2 0.581095 15.812396
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= 0.581095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080078 2.179028
2 0.580930 15.807899
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= 0.580930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080078 2.179032
2 0.580935 15.808036
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.776878114876325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3160 %
Double Excitation Contribution (+/-): 0.2050 % / 2.4790 %
||T1||/||T2|| : 6.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.973483 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.127219 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197298
Printed all double excitations greater than 0.032766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0857 %
Double Excitation Contribution (+/-): 3.6662 % / 78.2482 %
||T1||/||T2|| : 0.4699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | 0.147807 |
| 1 2 | 4 1 | 34 | | -0.086089 |
| 5 6 | 1 1 | 81 | | 0.369928 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.848554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.085054
Printed all double excitations greater than 0.181013
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.080078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081374 2.214302
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081374 2.214292
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.276439003053611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4067 %
Double Excitation Contribution (+/-): 0.2030 % / 2.3904 %
||T1||/||T2|| : 6.1286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.974019 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.124365 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032208
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.788237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1139263486 3.1000936426
2 0.6390457012 17.3893181025
3 0.7633928071 20.7729749782
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.243886404763714
@@ 3 2 -198.718767052156039
@@ 3 3 -198.594419946192659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9461 %
Double Excitation Contribution : 13.0539 %
||T1||/||T2|| : 2.5808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.922639 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.315450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.186490
Printed all double excitations greater than 0.072260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0936 %
Double Excitation Contribution : 90.9064 %
||T1||/||T2|| : 0.3163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | 0.081707 |
| 5 7 | 1 1 | 89 | | 0.276884 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.907061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.060311
Printed all double excitations greater than 0.190690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5622 %
Double Excitation Contribution : 7.4378 %
||T1||/||T2|| : 3.5277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.456565 |
| 5 7 | 2 1 | 90 | | 0.836272 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.060714 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.125003 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.055234 |
| 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | 0.054737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192418
Printed all double excitations greater than 0.054545
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= 0.763393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114022 3.102694
2 0.639876 17.411911
3 0.763399 20.773142
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.594413797761860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9745 %
Double Excitation Contribution : 13.0255 %
||T1||/||T2|| : 2.5840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.922795 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.315043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.186520
Printed all double excitations greater than 0.072182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0906 %
Double Excitation Contribution : 90.9094 %
||T1||/||T2|| : 0.3162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | 0.081926 |
| 5 7 | 1 1 | 89 | | 0.276680 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.906998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.060301
Printed all double excitations greater than 0.190693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5875 %
Double Excitation Contribution : 7.4125 %
||T1||/||T2|| : 3.5342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.456606 |
| 5 7 | 2 1 | 90 | | 0.836419 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.060497 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.124721 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.055179 |
| 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | 0.054622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.192445
Printed all double excitations greater than 0.054452
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= 0.639876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114486 3.115326
2 0.643842 17.519827
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= 0.643842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114472 3.114951
2 0.643719 17.516490
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= 0.643719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114473 3.114963
2 0.643723 17.516596
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.714089690735364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1056 %
Double Excitation Contribution : 12.8944 %
||T1||/||T2|| : 2.5991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.923511 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.313169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.186661
Printed all double excitations greater than 0.071818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0785 %
Double Excitation Contribution : 90.9215 %
||T1||/||T2|| : 0.3160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | 0.082989 |
| 5 7 | 1 1 | 89 | | 0.275692 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.906702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.060261
Printed all double excitations greater than 0.190706
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116262 3.163642
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116257 3.163503
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.241556165783152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5812 %
Double Excitation Contribution : 12.4188 %
||T1||/||T2|| : 2.6556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.926101 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.306255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.187170
Printed all double excitations greater than 0.070481
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.736112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0796310630 2.1668714498
2 0.5757993517 15.6682973881
3 0.7336047639 19.9624010884
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.278181690354529
@@ 3 2 -198.782013401591058
@@ 3 3 -198.624207989443789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2810 %
Double Excitation Contribution (+/-): 0.2058 % / 2.5132 %
||T1||/||T2|| : 5.9814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.973276 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.128301 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.032979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0496 %
Double Excitation Contribution (+/-): 3.6630 % / 78.2875 %
||T1||/||T2|| : 0.4693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | 0.145139 |
| 1 3 | 4 1 | 42 | | -0.085837 |
| 5 7 | 1 1 | 89 | | 0.371166 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.849335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.084970
Printed all double excitations greater than 0.181053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1645 %
Double Excitation Contribution (+/-): 0.4626 % / 2.3729 %
||T1||/||T2|| : 5.8538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.639944 |
| 5 7 | 2 1 | 90 | | 0.733913 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.073204 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.046751 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.045143 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.043327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197144
Printed all double excitations greater than 0.033678
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= 0.733605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079633 2.166936
2 0.575882 15.670551
3 0.733597 19.962184
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.624215974828644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2813 %
Double Excitation Contribution (+/-): 0.2058 % / 2.5129 %
||T1||/||T2|| : 5.9818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.973278 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.128286 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197263
Printed all double excitations greater than 0.032977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0506 %
Double Excitation Contribution (+/-): 3.6630 % / 78.2864 %
||T1||/||T2|| : 0.4693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | 0.145138 |
| 1 3 | 4 1 | 42 | | -0.085836 |
| 5 7 | 1 1 | 89 | | 0.371182 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.849329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.084972
Printed all double excitations greater than 0.181052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1644 %
Double Excitation Contribution (+/-): 0.4626 % / 2.3730 %
||T1||/||T2|| : 5.8537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.639944 |
| 5 7 | 2 1 | 90 | | 0.733915 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.073203 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.046752 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.045141 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.043328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197144
Printed all double excitations greater than 0.033679
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= 0.575882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080087 2.179281
2 0.581095 15.812396
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= 0.581095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080078 2.179028
2 0.580930 15.807899
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= 0.580930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080078 2.179032
2 0.580935 15.808036
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.776878114876297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3160 %
Double Excitation Contribution (+/-): 0.2050 % / 2.4790 %
||T1||/||T2|| : 6.0214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.973483 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.127219 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197298
Printed all double excitations greater than 0.032766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0857 %
Double Excitation Contribution (+/-): 3.6662 % / 78.2482 %
||T1||/||T2|| : 0.4699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | 0.147807 |
| 1 3 | 4 1 | 42 | | -0.086089 |
| 5 7 | 1 1 | 89 | | 0.369928 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.848554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.085054
Printed all double excitations greater than 0.181013
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.080078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081374 2.214302
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081374 2.214292
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.276439003053611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4067 %
Double Excitation Contribution (+/-): 0.2030 % / 2.3904 %
||T1||/||T2|| : 6.1286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.974019 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.124365 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032208
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.879273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2376270522 6.4661610165
2 0.6345884064 17.2680289407
3 0.8750602047 23.8115994372
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.120185701119937
@@ 4 2 -198.723224346970426
@@ 4 3 -198.482752548623125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0425 %
Double Excitation Contribution : 99.9575 %
||T1||/||T2|| : 0.0206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.007462 |
| 3 2 | 1 1 | 17 | | 0.007462 |
| 6 7 | 1 1 | 70 | | -0.010279 |
| 7 6 | 1 1 | 55 | | -0.010279 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.859617 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.474029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.004125
Printed all double excitations greater than 0.199957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1892 %
Double Excitation Contribution : 99.8108 %
||T1||/||T2|| : 0.0435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.026593 |
| 3 2 | 1 1 | 17 | | 0.026593 |
| 6 7 | 1 1 | 70 | | 0.012119 |
| 7 6 | 1 1 | 55 | | 0.012119 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.469520 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.853636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.008700
Printed all double excitations greater than 0.199811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2789 %
Double Excitation Contribution : 11.7211 %
||T1||/||T2|| : 2.7444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.622179 |
| 3 2 | 1 1 | 17 | | 0.622179 |
| 6 7 | 1 1 | 70 | | 0.228888 |
| 7 6 | 1 1 | 55 | | 0.228888 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.093797 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.093797 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.166508 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.166508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.187914
Printed all double excitations greater than 0.068472
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= 0.875060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237768 6.469990
2 0.634922 17.277119
3 0.875065 23.811722
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.482748052396119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0426 %
Double Excitation Contribution : 99.9574 %
||T1||/||T2|| : 0.0206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.007466 |
| 3 2 | 1 1 | 17 | | 0.007466 |
| 6 7 | 1 1 | 70 | | -0.010279 |
| 7 6 | 1 1 | 55 | | -0.010279 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.859540 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.474168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.004126
Printed all double excitations greater than 0.199957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1900 %
Double Excitation Contribution : 99.8100 %
||T1||/||T2|| : 0.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.026649 |
| 3 2 | 1 1 | 17 | | 0.026649 |
| 6 7 | 1 1 | 70 | | 0.012143 |
| 7 6 | 1 1 | 55 | | 0.012143 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.469635 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.853538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.008717
Printed all double excitations greater than 0.199810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2840 %
Double Excitation Contribution : 11.7160 %
||T1||/||T2|| : 2.7451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.622206 |
| 3 2 | 1 1 | 17 | | 0.622206 |
| 6 7 | 1 1 | 70 | | 0.228871 |
| 7 6 | 1 1 | 55 | | 0.228871 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.093781 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.093781 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.166461 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.166461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.187919
Printed all double excitations greater than 0.068457
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= 0.634922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245295 6.674823
2 0.652310 17.750253
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= 0.652310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244780 6.660814
2 0.651150 17.718685
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= 0.651150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244815 6.661753
2 0.651228 17.720810
Converged root to diff. -0.000078 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.706584938265280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0445 %
Double Excitation Contribution : 99.9555 %
||T1||/||T2|| : 0.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.007726 |
| 3 2 | 1 1 | 17 | | 0.007726 |
| 6 7 | 1 1 | 70 | | -0.010540 |
| 7 6 | 1 1 | 55 | | -0.010540 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.855684 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.480547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.004219
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2319 %
Double Excitation Contribution : 99.7681 %
||T1||/||T2|| : 0.0482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.029451 |
| 3 2 | 1 1 | 17 | | 0.029451 |
| 6 7 | 1 1 | 70 | | 0.013921 |
| 7 6 | 1 1 | 55 | | 0.013921 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.474225 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.848659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.009631
Printed all double excitations greater than 0.199768
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255833 6.961558
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255559 6.954104
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255565 6.954290
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.102247278515819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0474 %
Double Excitation Contribution : 99.9526 %
||T1||/||T2|| : 0.0218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.008085 |
| 3 2 | 1 1 | 17 | | 0.008085 |
| 6 7 | 1 1 | 70 | | -0.010923 |
| 7 6 | 1 1 | 55 | | -0.010923 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.850639 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.488755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.004353
Printed all double excitations greater than 0.199953
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.854803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2248009350 6.1171446122
2 0.5572550069 15.1636800951
3 0.8323210737 22.6486085220
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.133011818364935
@@ 4 2 -198.800557746456178
@@ 4 3 -198.525491679650401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1590 %
Double Excitation Contribution (+/-): 0.0948 % / 99.7462 %
||T1||/||T2|| : 0.0399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.012990 |
| 3 2 | 1 1 | 17 | | -0.012990 |
| 6 7 | 1 1 | 70 | | -0.020500 |
| 7 6 | 1 1 | 55 | | 0.020500 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.894380 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.401659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.007975
Printed all double excitations greater than 0.199841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4732 %
Double Excitation Contribution (+/-): 0.0982 % / 99.4286 %
||T1||/||T2|| : 0.0690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.042647 |
| 3 2 | 1 1 | 17 | | -0.042646 |
| 6 7 | 1 1 | 70 | | 0.015157 |
| 7 6 | 1 1 | 55 | | -0.015157 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.397256 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.888654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.013758
Printed all double excitations greater than 0.199526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5517 %
Double Excitation Contribution (+/-): 3.6040 % / 95.8443 %
||T1||/||T2|| : 0.0745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.042751 |
| 3 2 | 1 1 | 17 | | -0.042807 |
| 6 7 | 1 1 | 70 | | 0.029133 |
| 7 6 | 1 1 | 55 | | -0.029177 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.443499 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.443534 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.489255 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.489265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.014856
Printed all double excitations greater than 0.199448
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= 0.832321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225627 6.139634
2 0.559000 15.211160
3 0.833077 22.669177
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= 0.833077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225600 6.138884
2 0.558942 15.209583
3 0.833052 22.668494
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.524760892468947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1598 %
Double Excitation Contribution (+/-): 0.0948 % / 99.7455 %
||T1||/||T2|| : 0.0400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.013038 |
| 3 2 | 1 1 | 17 | | -0.013037 |
| 6 7 | 1 1 | 70 | | -0.020564 |
| 7 6 | 1 1 | 55 | | 0.020565 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.893803 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.402851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.007995
Printed all double excitations greater than 0.199840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4814 %
Double Excitation Contribution (+/-): 0.0982 % / 99.4204 %
||T1||/||T2|| : 0.0695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.043012 |
| 3 2 | 1 1 | 17 | | -0.043012 |
| 6 7 | 1 1 | 70 | | 0.015410 |
| 7 6 | 1 1 | 55 | | -0.015410 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.398250 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.887954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.013876
Printed all double excitations greater than 0.199518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5722 %
Double Excitation Contribution (+/-): 3.5634 % / 95.8644 %
||T1||/||T2|| : 0.0759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.043665 |
| 3 2 | 1 1 | 17 | | -0.043699 |
| 6 7 | 1 1 | 70 | | 0.029547 |
| 7 6 | 1 1 | 55 | | -0.029562 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.443928 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.443936 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.489027 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.489015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.015129
Printed all double excitations greater than 0.199427
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= 0.558942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234850 6.390602
2 0.578095 15.730753
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= 0.578095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234249 6.374243
2 0.576872 15.697476
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= 0.576872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234288 6.375291
2 0.576950 15.699604
Converged root to diff. -0.000078 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.780862909050484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1684 %
Double Excitation Contribution (+/-): 0.0939 % / 99.7377 %
||T1||/||T2|| : 0.0411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.013574 |
| 3 2 | 1 1 | 17 | | -0.013574 |
| 6 7 | 1 1 | 70 | | -0.021209 |
| 7 6 | 1 1 | 55 | | 0.021209 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.887920 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.414782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.008206
Printed all double excitations greater than 0.199832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5785 %
Double Excitation Contribution (+/-): 0.0978 % / 99.3237 %
||T1||/||T2|| : 0.0763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.047134 |
| 3 2 | 1 1 | 17 | | -0.047134 |
| 6 7 | 1 1 | 70 | | 0.018186 |
| 7 6 | 1 1 | 55 | | -0.018186 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.408150 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.880777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.015212
Printed all double excitations greater than 0.199421
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244215 6.645417
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243949 6.638187
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243956 6.638381
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.113856742966931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1777 %
Double Excitation Contribution (+/-): 0.0931 % / 99.7292 %
||T1||/||T2|| : 0.0422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.014143 |
| 3 2 | 1 1 | 17 | | -0.014143 |
| 6 7 | 1 1 | 70 | | -0.021892 |
| 7 6 | 1 1 | 55 | | 0.021892 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.882124 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.426155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.008432
Printed all double excitations greater than 0.199822
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.863027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4756651168 12.9435062479
2 0.6032506069 16.4152840405
3 0.6732549478 18.3201990547
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.882147636554066
@@ 5 2 -198.754562146387201
@@ 5 3 -198.684557805573917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3790 %
Double Excitation Contribution : 8.6210 %
||T1||/||T2|| : 3.2557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.902474 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.110924 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.143976 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.143976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.191185
Printed all double excitations greater than 0.058723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2013 %
Double Excitation Contribution : 99.7987 %
||T1||/||T2|| : 0.0449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.027186 |
| 3 7 | 1 1 | 129 | | -0.027186 |
| 6 2 | 1 1 | 57 | | 0.013084 |
| 7 3 | 1 1 | 72 | | -0.013084 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.687981 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.687981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.008974
Printed all double excitations greater than 0.199799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7196 %
Double Excitation Contribution : 94.2804 %
||T1||/||T2|| : 0.2463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.154639 |
| 5 1 | 1 2 | 29 | | 0.176788 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.655962 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.655962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.047831
Printed all double excitations greater than 0.194196
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= 0.673255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478487 13.020304
2 0.617885 16.813504
3 0.685771 18.660768
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= 0.685771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478316 13.015648
2 0.616983 16.788956
3 0.684998 18.639746
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= 0.684998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.478326 13.015916
2 0.617039 16.790483
3 0.685046 18.641057
Converged root to diff. -0.000048 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.672766479861878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6859 %
Double Excitation Contribution : 8.3141 %
||T1||/||T2|| : 3.3208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.902195 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.111956 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.137931 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.137931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.191506
Printed all double excitations greater than 0.057668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2465 %
Double Excitation Contribution : 99.7535 %
||T1||/||T2|| : 0.0497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.030535 |
| 3 7 | 1 1 | 129 | | -0.030535 |
| 6 2 | 1 1 | 57 | | 0.014079 |
| 7 3 | 1 1 | 72 | | -0.014079 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.686718 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.686718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.009930
Printed all double excitations greater than 0.199753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4571 %
Double Excitation Contribution : 94.5429 %
||T1||/||T2|| : 0.2403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.158333 |
| 5 1 | 1 2 | 29 | | 0.166265 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.655932 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.655932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.046721
Printed all double excitations greater than 0.194466
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= 0.617039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479235 13.040653
2 0.621840 16.921127
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= 0.621840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479172 13.038933
2 0.621509 16.912114
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= 0.621509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479176 13.039042
2 0.621532 16.912739
Converged root to diff. -0.000023 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.736281005258974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7802 %
Double Excitation Contribution : 8.2198 %
||T1||/||T2|| : 3.3415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.902074 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112268 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.136025 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.136025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.191604
Printed all double excitations greater than 0.057340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2629 %
Double Excitation Contribution : 99.7371 %
||T1||/||T2|| : 0.0513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.031668 |
| 3 7 | 1 1 | 129 | | -0.031668 |
| 6 2 | 1 1 | 57 | | 0.014419 |
| 7 3 | 1 1 | 72 | | -0.014419 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.686294 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.686294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.010255
Printed all double excitations greater than 0.199737
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480928 13.086730
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480910 13.086217
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.876903108736798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9594 %
Double Excitation Contribution : 8.0406 %
||T1||/||T2|| : 3.3818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.192730 |
| 3 7 | 1 1 | 129 | | 0.192730 |
| 5 1 | 1 2 | 29 | | 0.901749 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.112832 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.132351 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.132351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191791
Printed all double excitations greater than 0.056712
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.423970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1732035989 4.7131096769
2 0.2795633420 7.6073055097
3 0.2815346714 7.6609481122
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.184609154406473
@@ 5 2 -199.078249411350754
@@ 5 3 -199.076278081922908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3923 %
Double Excitation Contribution (+/-): 0.1203 % / 0.4874 %
||T1||/||T2|| : 12.7889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.980985 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003250 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009132 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010207 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007539 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010146 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003529 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005712 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004878 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008508 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.008138 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011199 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003459 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009058 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004238 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005212 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005212 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008266 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010152 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011434 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004286 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006523 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004192 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003629 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008508 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011237 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004595 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004218 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003629 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005835 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004075 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003733 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004247 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005330 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003226 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003733 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004247 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005330 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003226 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003486 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005864 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003241 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004096 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003162 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003486 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005864 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003241 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003893 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003392 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003651 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003297 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004160 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003893 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003392 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003651 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003297 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004160 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003779 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003921 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003460 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004718 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003486 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004325 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005608 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003820 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003198 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003507 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004480 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004102 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005593 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008715 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003460 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004718 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003486 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004325 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005608 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003820 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003198 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003507 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004480 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005593 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008715 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004102 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007841 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004194 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004815 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003897 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009850 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003841 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.004012 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012283 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004551 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003920 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005252 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003203 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007841 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004194 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004815 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003897 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009850 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003841 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.004012 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012283 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004551 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003920 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005252 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199391
Printed all double excitations greater than 0.003118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2314 %
Double Excitation Contribution (+/-): 0.0879 % / 99.6806 %
||T1||/||T2|| : 0.0482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.026641 |
| 3 7 | 1 1 | 129 | | -0.026641 |
| 6 2 | 1 1 | 57 | | -0.015601 |
| 7 3 | 1 1 | 72 | | 0.015601 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.693487 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.009622
Printed all double excitations greater than 0.199768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7142 %
Double Excitation Contribution (+/-): 0.0854 % / 99.2004 %
||T1||/||T2|| : 0.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.026398 |
| 3 7 | 1 1 | 129 | | -0.026398 |
| 5 1 | 1 2 | 29 | | -0.067691 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.691759 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.691759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.016902
Printed all double excitations greater than 0.199285
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= 0.281535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173425 4.719147
2 0.282870 7.697282
3 0.284826 7.750507
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= 0.284826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173422 4.719042
2 0.282796 7.695265
3 0.284752 7.748501
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.073060587011270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3954 %
Double Excitation Contribution (+/-): 0.1200 % / 0.4845 %
||T1||/||T2|| : 12.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.980991 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003249 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009111 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010182 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007529 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010136 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003524 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005709 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004877 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008498 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.008115 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011187 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003457 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009044 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004238 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005193 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005193 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008256 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010133 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011424 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004283 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006520 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004190 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003632 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008498 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011201 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004581 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004211 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003632 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005825 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004069 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003713 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004231 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005311 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003223 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003713 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004231 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005311 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003223 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003485 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005856 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003239 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004097 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003156 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003485 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005856 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003239 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003894 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003395 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003649 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003296 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004166 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003894 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003395 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003649 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003296 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004166 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003784 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003921 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003445 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004711 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003490 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004320 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005614 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003816 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003197 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003506 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004480 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004099 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005584 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008698 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003445 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004711 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003490 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004320 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005614 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003816 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003197 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003506 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004480 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005584 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008698 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004099 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007815 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004192 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004804 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003892 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009817 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003841 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003998 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011928 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004486 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003904 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005243 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003200 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007815 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004192 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004804 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003892 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009817 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003841 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003998 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011928 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004486 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003904 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005243 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.003110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2369 %
Double Excitation Contribution (+/-): 0.0875 % / 99.6756 %
||T1||/||T2|| : 0.0487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.027042 |
| 3 7 | 1 1 | 129 | | -0.027042 |
| 6 2 | 1 1 | 57 | | -0.015761 |
| 7 3 | 1 1 | 72 | | 0.015761 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.693424 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.009734
Printed all double excitations greater than 0.199763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6969 %
Double Excitation Contribution (+/-): 0.0851 % / 99.2180 %
||T1||/||T2|| : 0.0838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.026825 |
| 3 7 | 1 1 | 129 | | -0.026825 |
| 5 1 | 1 2 | 29 | | -0.065996 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.691777 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.691777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.016696
Printed all double excitations greater than 0.199302
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= 0.282796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173424 4.719106
2 0.282842 7.696510
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.074971223830630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3954 %
Double Excitation Contribution (+/-): 0.1200 % / 0.4845 %
||T1||/||T2|| : 12.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.980991 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003249 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009111 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010182 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007529 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010136 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003524 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005709 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004877 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008498 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.008115 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011187 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003457 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009044 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004238 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005193 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005193 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008256 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010133 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011424 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004283 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006520 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004190 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003632 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008498 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011201 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004581 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004211 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003632 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005825 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004069 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003713 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004231 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005311 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003223 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003713 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004231 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005311 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003223 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003485 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005856 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003239 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004097 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003156 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003485 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005856 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003239 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003894 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003395 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003649 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003296 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004166 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003894 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003395 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003649 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003296 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004166 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003784 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003921 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003445 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004711 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003490 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004320 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005614 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003816 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003197 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003506 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004480 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004099 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005584 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008698 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003445 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004711 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003490 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004320 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005614 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003816 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003197 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003506 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004480 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005584 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008698 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004099 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007815 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004192 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004804 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003892 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009817 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003841 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003998 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011928 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004486 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003904 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005243 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003200 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007815 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004192 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004804 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003892 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009817 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003841 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003998 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011928 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004486 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003904 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005243 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.003110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2369 %
Double Excitation Contribution (+/-): 0.0875 % / 99.6756 %
||T1||/||T2|| : 0.0487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.027042 |
| 3 7 | 1 1 | 129 | | -0.027042 |
| 6 2 | 1 1 | 57 | | -0.015761 |
| 7 3 | 1 1 | 72 | | 0.015761 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.693424 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.693424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.009734
Printed all double excitations greater than 0.199763
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173585 4.723484
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173585 4.723480
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.184228070208633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3968 %
Double Excitation Contribution (+/-): 0.1198 % / 0.4833 %
||T1||/||T2|| : 12.8373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.980990 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003249 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | -0.009093 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010163 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.007523 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.010128 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003520 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005707 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004876 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008488 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.008098 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011177 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.003455 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009033 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.004237 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.005179 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.005179 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.008246 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010117 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011416 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004281 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006518 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004188 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003632 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008488 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011169 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.004571 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004206 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003632 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.005816 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004065 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003697 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004219 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005298 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003220 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003697 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004219 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005298 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003220 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003483 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005853 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003239 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004098 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003153 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003483 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005853 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003239 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003892 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.003395 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003647 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003294 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004170 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003892 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.003395 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003647 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003294 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004170 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003788 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | 0.003923 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | 0.003435 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.004707 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.003493 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004317 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005619 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003813 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | 0.003197 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003505 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004480 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004099 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005576 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008688 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.003435 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.004707 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.003493 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004317 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005619 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003813 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | 0.003197 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003505 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004480 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005576 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008688 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004099 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007789 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004188 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004797 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003889 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009784 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003840 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003986 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011865 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004457 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003892 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005236 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003197 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007789 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004188 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004797 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003889 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009784 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003840 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003986 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011865 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004457 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003892 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005236 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.003107
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.710969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1803443881 4.9074204359
2 0.5713457075 15.5471075624
3 0.6949484501 18.9105092823
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.177468365189071
@@ 6 2 -198.786467045874161
@@ 6 3 -198.662864303214064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4622 %
Double Excitation Contribution : 24.5378 %
||T1||/||T2|| : 1.7537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.859730 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.456792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.173738
Printed all double excitations greater than 0.099071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3264 %
Double Excitation Contribution : 80.6736 %
||T1||/||T2|| : 0.4895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.089107 |
| 5 2 | 1 1 | 31 | | 0.419778 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.849786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.087924
Printed all double excitations greater than 0.179637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6309 %
Double Excitation Contribution : 8.3691 %
||T1||/||T2|| : 3.3089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.942832 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.179316 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.058057 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.060347 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.058669 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.061155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191448
Printed all double excitations greater than 0.057859
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= 0.694948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180448 4.910250
2 0.571836 15.560441
3 0.694936 18.910179
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.662876443468605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5083 %
Double Excitation Contribution : 24.4917 %
||T1||/||T2|| : 1.7559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.859997 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.456306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.173791
Printed all double excitations greater than 0.098978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3065 %
Double Excitation Contribution : 80.6935 %
||T1||/||T2|| : 0.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.089229 |
| 5 2 | 1 1 | 31 | | 0.419505 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.849864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.087878
Printed all double excitations greater than 0.179659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6472 %
Double Excitation Contribution : 8.3528 %
||T1||/||T2|| : 3.3124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.942925 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.179083 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.057975 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.060315 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.058606 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.061054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191465
Printed all double excitations greater than 0.057802
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= 0.571836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181224 4.931354
2 0.575475 15.659470
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= 0.575475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181202 4.930753
2 0.575372 15.656678
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= 0.575372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181202 4.930770
2 0.575375 15.656759
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.782437440593839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8401 %
Double Excitation Contribution : 24.1599 %
||T1||/||T2|| : 1.7717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.861914 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.452818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.174172
Printed all double excitations greater than 0.098305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1676 %
Double Excitation Contribution : 80.8324 %
||T1||/||T2|| : 0.4870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.090441 |
| 5 2 | 1 1 | 31 | | 0.417478 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.850381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.087562
Printed all double excitations greater than 0.179814
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183438 4.991611
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183427 4.991302
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.174385786256920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7645 %
Double Excitation Contribution : 23.2355 %
||T1||/||T2|| : 1.8176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.867227 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.442946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.175231
Printed all double excitations greater than 0.096406
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.680564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1684801937 4.5845792827
2 0.4885781239 13.2948870448
3 0.6787992382 18.4710668723
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.189332559625456
@@ 6 2 -198.869234629477262
@@ 6 3 -198.679013515127025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7739 %
Double Excitation Contribution (+/-): 0.1513 % / 5.0748 %
||T1||/||T2|| : 4.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.961297 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.203954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.5359 %
Double Excitation Contribution (+/-): 2.3471 % / 61.1170 %
||T1||/||T2|| : 0.7587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.149974 |
| 5 2 | 1 1 | 31 | | 0.565291 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.743300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.120890
Printed all double excitations greater than 0.159329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2343 %
Double Excitation Contribution (+/-): 0.6957 % / 2.0700 %
||T1||/||T2|| : 5.9294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.961515 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.088326 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.060079 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.038878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033261
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= 0.678799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168484 4.584684
2 0.488635 13.296431
3 0.678788 18.470765
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.679024613061529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7751 %
Double Excitation Contribution (+/-): 0.1513 % / 5.0735 %
||T1||/||T2|| : 4.2590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.961303 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.203923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194705
Printed all double excitations greater than 0.045716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.5340 %
Double Excitation Contribution (+/-): 2.3471 % / 61.1189 %
||T1||/||T2|| : 0.7587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.149975 |
| 5 2 | 1 1 | 31 | | 0.565274 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.743312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.120887
Printed all double excitations greater than 0.159331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2343 %
Double Excitation Contribution (+/-): 0.6957 % / 2.0700 %
||T1||/||T2|| : 5.9294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.961515 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.088326 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.060079 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.038878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033261
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= 0.488635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169339 4.607945
2 0.494676 13.460824
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= 0.494676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169320 4.607418
2 0.494495 13.455891
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= 0.494495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169320 4.607428
2 0.494500 13.456034
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.863312586494629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9182 %
Double Excitation Contribution (+/-): 0.1513 % / 4.9306 %
||T1||/||T2|| : 4.3218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.962081 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.200595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194852
Printed all double excitations greater than 0.045086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.2411 %
Double Excitation Contribution (+/-): 2.3485 % / 61.4104 %
||T1||/||T2|| : 0.7539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.153327 |
| 5 2 | 1 1 | 31 | | 0.561415 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.744725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.120401
Printed all double excitations greater than 0.159698
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170639 4.643328
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170639 4.643333
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.187173394704786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1254 %
Double Excitation Contribution (+/-): 0.1513 % / 4.7233 %
||T1||/||T2|| : 4.4175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.963201 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.195663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195065
Printed all double excitations greater than 0.044157
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.710969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1803443881 4.9074204359
2 0.5713457075 15.5471075624
3 0.6949484501 18.9105092823
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.177468365189071
@@ 7 2 -198.786467045874161
@@ 7 3 -198.662864303214064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4622 %
Double Excitation Contribution : 24.5378 %
||T1||/||T2|| : 1.7537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.859730 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.456792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.173738
Printed all double excitations greater than 0.099071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3264 %
Double Excitation Contribution : 80.6736 %
||T1||/||T2|| : 0.4895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.089107 |
| 5 3 | 1 1 | 39 | | 0.419778 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.849786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.087924
Printed all double excitations greater than 0.179637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6309 %
Double Excitation Contribution : 8.3691 %
||T1||/||T2|| : 3.3089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.942832 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.179316 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.058057 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.060347 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.058669 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.061155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191448
Printed all double excitations greater than 0.057859
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= 0.694948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180448 4.910250
2 0.571836 15.560441
3 0.694936 18.910179
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.662876443468633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5083 %
Double Excitation Contribution : 24.4917 %
||T1||/||T2|| : 1.7559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.859997 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.456306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.173791
Printed all double excitations greater than 0.098978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3065 %
Double Excitation Contribution : 80.6935 %
||T1||/||T2|| : 0.4891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.089229 |
| 5 3 | 1 1 | 39 | | 0.419505 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.849864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.087878
Printed all double excitations greater than 0.179659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6472 %
Double Excitation Contribution : 8.3528 %
||T1||/||T2|| : 3.3124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.942925 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.179083 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.057975 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.060315 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.058606 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.061054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.191465
Printed all double excitations greater than 0.057802
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= 0.571836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181224 4.931354
2 0.575475 15.659470
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= 0.575475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181202 4.930753
2 0.575372 15.656678
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= 0.575372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181202 4.930770
2 0.575375 15.656759
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.782437440593839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8401 %
Double Excitation Contribution : 24.1599 %
||T1||/||T2|| : 1.7717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.861914 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.452818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.174172
Printed all double excitations greater than 0.098305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1676 %
Double Excitation Contribution : 80.8324 %
||T1||/||T2|| : 0.4870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.090441 |
| 5 3 | 1 1 | 39 | | 0.417478 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.850381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.087562
Printed all double excitations greater than 0.179814
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183438 4.991611
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183427 4.991302
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.174385786256920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7645 %
Double Excitation Contribution : 23.2355 %
||T1||/||T2|| : 1.8176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.867227 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.442946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.175231
Printed all double excitations greater than 0.096406
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.680564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1684801937 4.5845792827
2 0.4885781239 13.2948870448
3 0.6787992382 18.4710668723
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.189332559625427
@@ 7 2 -198.869234629477262
@@ 7 3 -198.679013515127025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7739 %
Double Excitation Contribution (+/-): 0.1513 % / 5.0748 %
||T1||/||T2|| : 4.2585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.961297 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.203954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.5359 %
Double Excitation Contribution (+/-): 2.3471 % / 61.1170 %
||T1||/||T2|| : 0.7587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.149974 |
| 5 3 | 1 1 | 39 | | 0.565291 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.743300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.120890
Printed all double excitations greater than 0.159329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2343 %
Double Excitation Contribution (+/-): 0.6957 % / 2.0700 %
||T1||/||T2|| : 5.9294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.961515 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.088326 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.060079 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.038878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033261
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= 0.678799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168484 4.584684
2 0.488635 13.296431
3 0.678788 18.470765
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.679024613061529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7751 %
Double Excitation Contribution (+/-): 0.1513 % / 5.0735 %
||T1||/||T2|| : 4.2590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.961303 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.203923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194705
Printed all double excitations greater than 0.045716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.5340 %
Double Excitation Contribution (+/-): 2.3471 % / 61.1189 %
||T1||/||T2|| : 0.7587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.149975 |
| 5 3 | 1 1 | 39 | | 0.565274 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.743312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.120887
Printed all double excitations greater than 0.159331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2343 %
Double Excitation Contribution (+/-): 0.6957 % / 2.0700 %
||T1||/||T2|| : 5.9294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.961515 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.088326 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.060079 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.038878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033261
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= 0.488635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169339 4.607945
2 0.494676 13.460824
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= 0.494676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169320 4.607418
2 0.494495 13.455891
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= 0.494495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169320 4.607428
2 0.494500 13.456034
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.863312586494629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9182 %
Double Excitation Contribution (+/-): 0.1513 % / 4.9306 %
||T1||/||T2|| : 4.3218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.962081 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.200595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194852
Printed all double excitations greater than 0.045086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.2411 %
Double Excitation Contribution (+/-): 2.3485 % / 61.4104 %
||T1||/||T2|| : 0.7539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.153327 |
| 5 3 | 1 1 | 39 | | 0.561415 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.744725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.120401
Printed all double excitations greater than 0.159698
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170639 4.643328
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170639 4.643333
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.187173394704757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1254 %
Double Excitation Contribution (+/-): 0.1513 % / 4.7233 %
||T1||/||T2|| : 4.4175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.963201 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.195663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195065
Printed all double excitations greater than 0.044157
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.799643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2675080602 7.2792646046
2 0.6083765176 16.5547671652
3 0.7969579839 21.6863298982
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.090304693161784
@@ 8 2 -198.749436235715791
@@ 8 3 -198.560854769465436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0529 %
Double Excitation Contribution : 99.9471 %
||T1||/||T2|| : 0.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.012489 |
| 3 6 | 1 1 | 55 | | -0.012489 |
| 6 3 | 1 1 | 32 | | -0.007657 |
| 7 2 | 1 1 | 17 | | 0.007657 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694534 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.004601
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2167 %
Double Excitation Contribution : 99.7833 %
||T1||/||T2|| : 0.0466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.028359 |
| 3 6 | 1 1 | 55 | | -0.028359 |
| 6 3 | 1 1 | 32 | | -0.013447 |
| 7 2 | 1 1 | 17 | | -0.013447 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.687513 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.687513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.009310
Printed all double excitations greater than 0.199783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4370 %
Double Excitation Contribution : 8.5630 %
||T1||/||T2|| : 3.2677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.670240 |
| 3 6 | 1 1 | 55 | | 0.670240 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.131977 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.131977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.191245
Printed all double excitations greater than 0.058525
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= 0.796958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267583 7.281303
2 0.608588 16.560525
3 0.796958 21.686343
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.560854281161284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0529 %
Double Excitation Contribution : 99.9471 %
||T1||/||T2|| : 0.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.012489 |
| 3 6 | 1 1 | 55 | | -0.012489 |
| 6 3 | 1 1 | 32 | | -0.007657 |
| 7 2 | 1 1 | 17 | | 0.007657 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694534 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.004601
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2173 %
Double Excitation Contribution : 99.7827 %
||T1||/||T2|| : 0.0467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.028411 |
| 3 6 | 1 1 | 55 | | -0.028411 |
| 6 3 | 1 1 | 32 | | -0.013456 |
| 7 2 | 1 1 | 17 | | -0.013456 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.687499 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.687499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.009324
Printed all double excitations greater than 0.199783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4392 %
Double Excitation Contribution : 8.5608 %
||T1||/||T2|| : 3.2682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.670250 |
| 3 6 | 1 1 | 55 | | 0.670250 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.131955 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.131955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.191248
Printed all double excitations greater than 0.058518
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= 0.608588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272633 7.418719
2 0.622421 16.936949
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= 0.622421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272276 7.408993
2 0.621469 16.911025
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= 0.621469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272300 7.409665
2 0.621535 16.912817
Converged root to diff. -0.000066 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.736278140340318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0550 %
Double Excitation Contribution : 99.9450 %
||T1||/||T2|| : 0.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.012811 |
| 3 6 | 1 1 | 55 | | -0.012811 |
| 6 3 | 1 1 | 32 | | -0.007774 |
| 7 2 | 1 1 | 17 | | 0.007774 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694444 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.004689
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2633 %
Double Excitation Contribution : 99.7367 %
||T1||/||T2|| : 0.0514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.031696 |
| 3 6 | 1 1 | 55 | | -0.031696 |
| 6 3 | 1 1 | 32 | | -0.014417 |
| 7 2 | 1 1 | 17 | | -0.014417 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.686294 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.686294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.010262
Printed all double excitations greater than 0.199737
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280751 7.639626
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280560 7.634414
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280564 7.634532
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.077248838350926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0584 %
Double Excitation Contribution : 99.9416 %
||T1||/||T2|| : 0.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.013333 |
| 3 6 | 1 1 | 55 | | -0.013333 |
| 6 3 | 1 1 | 32 | | -0.007976 |
| 7 2 | 1 1 | 17 | | 0.007976 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.694310 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.694310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.004834
Printed all double excitations greater than 0.199942
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.784879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2703138165 7.3556131182
2 0.5199049267 14.1473327123
3 0.7813268802 21.2609859310
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.087498936826165
@@ 8 2 -198.837907826660512
@@ 8 3 -198.576485873121158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2159 %
Double Excitation Contribution (+/-): 0.0891 % / 99.6950 %
||T1||/||T2|| : 0.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.025445 |
| 3 6 | 1 1 | 55 | | -0.025445 |
| 6 3 | 1 1 | 32 | | 0.015164 |
| 7 2 | 1 1 | 17 | | 0.015164 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693681 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.009293
Printed all double excitations greater than 0.199784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4315 %
Double Excitation Contribution (+/-): 0.1043 % / 99.4642 %
||T1||/||T2|| : 0.0658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.037249 |
| 3 6 | 1 1 | 55 | | -0.037249 |
| 6 3 | 1 1 | 32 | | 0.020966 |
| 7 2 | 1 1 | 17 | | -0.020966 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687226 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.687226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.013137
Printed all double excitations greater than 0.199568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2759 %
Double Excitation Contribution (+/-): 0.6351 % / 2.0891 %
||T1||/||T2|| : 5.9757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.685486 |
| 3 6 | 1 1 | 55 | | 0.685486 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.065829 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.065829 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043438 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.043438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197257
Printed all double excitations greater than 0.033010
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= 0.781327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.270412 7.358275
2 0.520195 14.155227
3 0.781324 21.260895
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.576489210256341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2160 %
Double Excitation Contribution (+/-): 0.0891 % / 99.6948 %
||T1||/||T2|| : 0.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.025457 |
| 3 6 | 1 1 | 55 | | -0.025457 |
| 6 3 | 1 1 | 32 | | 0.015165 |
| 7 2 | 1 1 | 17 | | 0.015165 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693681 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.009296
Printed all double excitations greater than 0.199784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4325 %
Double Excitation Contribution (+/-): 0.1043 % / 99.4631 %
||T1||/||T2|| : 0.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.037302 |
| 3 6 | 1 1 | 55 | | -0.037302 |
| 6 3 | 1 1 | 32 | | 0.020993 |
| 7 2 | 1 1 | 17 | | -0.020993 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.687200 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.687200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.013154
Printed all double excitations greater than 0.199567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2769 %
Double Excitation Contribution (+/-): 0.6349 % / 2.0882 %
||T1||/||T2|| : 5.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.685493 |
| 3 6 | 1 1 | 55 | | 0.685493 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.065812 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.065812 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043432 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.043432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033004
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= 0.520195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277227 7.543720
2 0.539581 14.682755
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= 0.539581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276745 7.530614
2 0.538263 14.646892
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= 0.538263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276778 7.531504
2 0.538353 14.649337
Converged root to diff. -0.000090 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.819459509782661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2270 %
Double Excitation Contribution (+/-): 0.0882 % / 99.6848 %
||T1||/||T2|| : 0.0477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.026306 |
| 3 6 | 1 1 | 55 | | -0.026306 |
| 6 3 | 1 1 | 32 | | 0.015473 |
| 7 2 | 1 1 | 17 | | 0.015473 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693539 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.009529
Printed all double excitations greater than 0.199773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5321 %
Double Excitation Contribution (+/-): 0.1041 % / 99.3638 %
||T1||/||T2|| : 0.0731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.042288 |
| 3 6 | 1 1 | 55 | | -0.042288 |
| 6 3 | 1 1 | 32 | | 0.022824 |
| 7 2 | 1 1 | 17 | | -0.022824 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.685453 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.685453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.014589
Printed all double excitations greater than 0.199467
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282977 7.700201
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282838 7.696407
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282841 7.696492
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.074971852780919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2371 %
Double Excitation Contribution (+/-): 0.0875 % / 99.6754 %
||T1||/||T2|| : 0.0488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.027060 |
| 3 6 | 1 1 | 55 | | -0.027060 |
| 6 3 | 1 1 | 32 | | 0.015763 |
| 7 2 | 1 1 | 17 | | 0.015763 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.693421 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.693421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.009739
Printed all double excitations greater than 0.199763
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7450904292
Total MP2 energy: -199.3335654652
Total CC2 energy: -199.3447691757
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8593814 | 23.38496 | 188612.416 | 92.43 |
| ^1Ag | 2 | 0.8635968 | 23.49966 | 189537.591 | 92.50 |
| ^1Ag | 3 | 0.8799382 | 23.94434 | 193124.104 | 93.40 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8125047 | 22.10938 | 178324.178 | 98.28 |
| ^3Ag | 2 | 0.8441438 | 22.97032 | 185268.157 | 97.48 |
| ^3Ag | 3 | 0.8447455 | 22.98669 | 185400.196 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1269763 | 3.45520 | 27868.066 | 94.44 |
| ^1B3u | 2 | 0.7436540 | 20.23585 | 163213.185 | 91.45 |
| ^1B3u | 3 | 0.7620787 | 20.73722 | 167256.947 | 92.93 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0859070 | 2.33765 | 18854.400 | 98.52 |
| ^3B3u | 2 | 0.7285474 | 19.82478 | 159897.677 | 98.10 |
| ^3B3u | 3 | 0.7468120 | 20.32179 | 163906.279 | 95.53 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1269763 | 3.45520 | 27868.066 | 94.44 |
| ^1B2u | 2 | 0.7436540 | 20.23585 | 163213.185 | 91.45 |
| ^1B2u | 3 | 0.7620787 | 20.73722 | 167256.947 | 92.93 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0859070 | 2.33765 | 18854.400 | 98.52 |
| ^3B2u | 2 | 0.7285474 | 19.82478 | 159897.677 | 98.10 |
| ^3B2u | 3 | 0.7468120 | 20.32179 | 163906.279 | 95.53 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8593820 | 23.38497 | 188612.539 | 91.87 |
| ^1B1g | 2 | 0.8608329 | 23.42445 | 188930.977 | 92.25 |
| ^1B1g | 3 | 0.8978768 | 24.43247 | 197061.175 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8441461 | 22.97038 | 185268.647 | 97.48 |
| ^3B1g | 2 | 0.8606776 | 23.42023 | 188896.899 | 96.65 |
| ^3B1g | 3 | 0.8893568 | 24.20063 | 195191.260 | 96.47 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4987868 | 13.57268 | 109471.054 | 96.54 |
| ^1B1u | 2 | 0.7749324 | 21.08698 | 170078.010 | 93.36 |
| ^1B1u | 3 | 0.8285224 | 22.54524 | 181839.652 | 91.92 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1822783 | 4.96005 | 40005.467 | 99.51 |
| ^3B1u | 2 | 0.7417931 | 20.18522 | 162804.771 | 97.81 |
| ^3B1u | 3 | 0.7625013 | 20.74872 | 167349.690 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2184388 | 5.94402 | 47941.783 | 92.93 |
| ^1B2g | 2 | 0.6710290 | 18.25963 | 147273.845 | 93.09 |
| ^1B2g | 3 | 0.8294584 | 22.57071 | 182045.081 | 91.53 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1878598 | 5.11193 | 41230.468 | 98.30 |
| ^3B2g | 2 | 0.6587331 | 17.92504 | 144575.213 | 97.37 |
| ^3B2g | 3 | 0.8208458 | 22.33635 | 180154.822 | 96.57 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2184388 | 5.94402 | 47941.783 | 92.93 |
| ^1B3g | 2 | 0.6710290 | 18.25963 | 147273.845 | 93.09 |
| ^1B3g | 3 | 0.8294584 | 22.57071 | 182045.081 | 91.53 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1878598 | 5.11193 | 41230.468 | 98.30 |
| ^3B3g | 2 | 0.6587331 | 17.92504 | 144575.213 | 97.37 |
| ^3B3g | 3 | 0.8208458 | 22.33635 | 180154.822 | 96.57 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7749324 | 21.08698 | 170078.005 | 93.36 |
| ^1Au | 2 | 0.7764201 | 21.12746 | 170404.506 | 93.52 |
| ^1Au | 3 | 0.9811981 | 26.69976 | 215348.097 | 91.84 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7625021 | 20.74874 | 167349.868 | 97.48 |
| ^3Au | 2 | 0.7765446 | 21.13085 | 170431.844 | 97.25 |
| ^3Au | 3 | 0.9725189 | 26.46359 | 213443.232 | 96.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4853877670
2 ^1Ag -198.4811723598
3 ^1Ag -198.4648310049
1 ^3Ag -198.5322644279
2 ^3Ag -198.5006253333
3 ^3Ag -198.5000237170
1 ^1B3u -199.2177929234
2 ^1B3u -198.6011151797
3 ^1B3u -198.5826904436
1 ^3B3u -199.2588622070
2 ^3B3u -198.6162217469
3 ^3B3u -198.5979572120
1 ^1B2u -199.2177929234
2 ^1B2u -198.6011151797
3 ^1B2u -198.5826904436
1 ^3B2u -199.2588622070
2 ^3B2u -198.6162217469
3 ^3B2u -198.5979572120
1 ^1B1g -198.4853872086
2 ^1B1g -198.4839362985
3 ^1B1g -198.4468923885
1 ^3B1g -198.5006231003
2 ^3B1g -198.4840915659
3 ^3B1g -198.4554123479
1 ^1B1u -198.8459823498
2 ^1B1u -198.5698367349
3 ^1B1u -198.5162467524
1 ^3B1u -199.1624908524
2 ^3B1u -198.6029760530
3 ^3B1u -198.5822678764
1 ^1B2g -199.1263303397
2 ^1B2g -198.6737401579
3 ^1B2g -198.5153107488
1 ^3B2g -199.1569093399
2 ^3B2g -198.6860360312
3 ^3B2g -198.5239234005
1 ^1B3g -199.1263303397
2 ^1B3g -198.6737401579
3 ^1B3g -198.5153107488
1 ^3B3g -199.1569093399
2 ^3B3g -198.6860360312
3 ^3B3g -198.5239234005
1 ^1Au -198.5698367609
2 ^1Au -198.5683491111
3 ^1Au -198.3635710418
1 ^3Au -198.5822670641
2 ^3Au -198.5682245503
3 ^3Au -198.3722502446
Total SCF energy: -198.7450904292
Total RSTAR energy: -199.3447691757
Total CCSD energy: -199.3322847181
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4004254 | 10.89613 | 87883.218 | 0.17 |
| ^1Ag | 2 | 0.4050705 | 11.02253 | 88902.707 | 0.29 |
| ^1Ag | 3 | 0.7783674 | 21.18045 | 170831.889 | 35.05 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8143120 | 22.15856 | 178720.832 | 98.38 |
| ^3Ag | 2 | 0.8355804 | 22.73730 | 183388.695 | 98.17 |
| ^3Ag | 3 | 0.8548030 | 23.26037 | 187607.563 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1207634 | 3.28614 | 26504.511 | 91.29 |
| ^1B3u | 2 | 0.7657062 | 20.83593 | 168053.093 | 94.77 |
| ^1B3u | 3 | 0.7882365 | 21.44901 | 172997.917 | 23.36 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0818751 | 2.22793 | 17969.504 | 98.12 |
| ^3B3u | 2 | 0.7291811 | 19.84203 | 160036.749 | 27.13 |
| ^3B3u | 3 | 0.7361123 | 20.03063 | 161557.973 | 87.63 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1207634 | 3.28614 | 26504.511 | 91.29 |
| ^1B2u | 2 | 0.7657062 | 20.83593 | 168053.093 | 94.77 |
| ^1B2u | 3 | 0.7882365 | 21.44901 | 172997.917 | 23.36 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0818751 | 2.22793 | 17969.504 | 98.12 |
| ^3B2u | 2 | 0.7291811 | 19.84203 | 160036.749 | 27.13 |
| ^3B2u | 3 | 0.7361123 | 20.03063 | 161557.973 | 87.63 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4004269 | 10.89617 | 87883.545 | 0.09 |
| ^1B1g | 2 | 0.8748868 | 23.80688 | 192015.465 | 84.82 |
| ^1B1g | 3 | 0.8792725 | 23.92622 | 192978.015 | 94.28 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3926423 | 10.68434 | 86175.024 | 0.33 |
| ^3B1g | 2 | 0.8174151 | 22.24300 | 179401.869 | 16.39 |
| ^3B1g | 3 | 0.8548027 | 23.26036 | 187607.496 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4963484 | 13.50633 | 108935.891 | 94.50 |
| ^1B1u | 2 | 0.7971487 | 21.69152 | 174953.911 | 93.97 |
| ^1B1u | 3 | 0.8630273 | 23.48417 | 189412.603 | 88.93 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1645974 | 4.47892 | 36124.960 | 99.47 |
| ^3B1u | 2 | 0.4223583 | 11.49295 | 92696.939 | 0.49 |
| ^3B1u | 3 | 0.4239703 | 11.53682 | 93050.724 | 0.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1993190 | 5.42374 | 43745.453 | 85.70 |
| ^1B2g | 2 | 0.6967653 | 18.95995 | 152922.298 | 91.23 |
| ^1B2g | 3 | 0.7109685 | 19.34644 | 156039.558 | 14.55 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1787814 | 4.86489 | 39237.988 | 97.21 |
| ^3B2g | 2 | 0.6365645 | 17.32180 | 139709.757 | 29.72 |
| ^3B2g | 3 | 0.6805638 | 18.51908 | 149366.479 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1993190 | 5.42374 | 43745.453 | 85.70 |
| ^1B3g | 2 | 0.6967653 | 18.95995 | 152922.298 | 91.23 |
| ^1B3g | 3 | 0.7109685 | 19.34644 | 156039.558 | 14.55 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1787814 | 4.86489 | 39237.988 | 97.21 |
| ^3B3g | 2 | 0.6365645 | 17.32180 | 139709.757 | 29.72 |
| ^3B3g | 3 | 0.6805638 | 18.51908 | 149366.479 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4201984 | 11.43418 | 92222.889 | 0.12 |
| ^1Au | 2 | 0.7971483 | 21.69151 | 174953.836 | 93.97 |
| ^1Au | 3 | 0.7996427 | 21.75939 | 175501.291 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4223585 | 11.49296 | 92696.970 | 0.49 |
| ^3Au | 2 | 0.7820448 | 21.28052 | 171639.003 | 98.24 |
| ^3Au | 3 | 0.7848788 | 21.35764 | 172260.981 | 69.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9318593111
2 ^1Ag -198.9272141781
3 ^1Ag -198.5539173516
1 ^3Ag -198.5179726839
2 ^3Ag -198.4967043329
3 ^3Ag -198.4774817557
1 ^1B3u -199.2115212812
2 ^1B3u -198.5665784780
3 ^1B3u -198.5440482022
1 ^3B3u -199.2504096323
2 ^3B3u -198.6031036301
3 ^3B3u -198.5961724235
1 ^1B2u -199.2115212812
2 ^1B2u -198.5665784780
3 ^1B2u -198.5440482022
1 ^3B2u -199.2504096323
2 ^3B2u -198.6031036301
3 ^3B2u -198.5961724235
1 ^1B1g -198.9318578186
2 ^1B1g -198.4573978769
3 ^1B1g -198.4530121779
1 ^3B1g -198.9396424169
2 ^3B1g -198.5148696497
3 ^3B1g -198.4774820635
1 ^1B1u -198.8359362739
2 ^1B1u -198.5351360379
3 ^1B1u -198.4692573908
1 ^3B1u -199.1676872883
2 ^3B1u -198.9099263825
3 ^3B1u -198.9083144183
1 ^1B2g -199.1329657654
2 ^1B2g -198.6355194551
3 ^1B2g -198.6213161736
1 ^3B2g -199.1535032906
2 ^3B2g -198.6957202226
3 ^3B2g -198.6517209584
1 ^1B3g -199.1329657654
2 ^1B3g -198.6355194551
3 ^1B3g -198.6213161736
1 ^3B3g -199.1535032906
2 ^3B3g -198.6957202226
3 ^3B3g -198.6517209584
1 ^1Au -198.9120863135
2 ^1Au -198.5351363801
3 ^1Au -198.5326419916
1 ^3Au -198.9099262422
2 ^3Au -198.5502398719
3 ^3Au -198.5474059286
Total SCF energy: -198.7450904292
Total RSTAR energy: -199.3322847181
Total CC3 energy: -199.3578127533
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2555646 | 6.95427 | 56089.950 | 0.09 |
| ^1Ag | 2 | 0.2633893 | 7.16719 | 57807.280 | 0.17 |
| ^1Ag | 3 | 0.6445936 | 17.54028 | 141471.946 | 14.47 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8119801 | 22.09510 | 178209.022 | 96.65 |
| ^3Ag | 2 | 0.8285098 | 22.54490 | 181836.887 | 89.98 |
| ^3Ag | 3 | 0.8412804 | 22.89241 | 184639.711 | 64.53 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1162566 | 3.16350 | 25515.371 | 87.58 |
| ^1B3u | 2 | 0.6437231 | 17.51660 | 141280.881 | 9.08 |
| ^1B3u | 3 | 0.7633990 | 20.77314 | 167546.703 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0813738 | 2.21429 | 17859.474 | 97.41 |
| ^3B3u | 2 | 0.5809346 | 15.80804 | 127500.414 | 18.09 |
| ^3B3u | 3 | 0.7335968 | 19.96218 | 161005.881 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1162566 | 3.16350 | 25515.371 | 87.58 |
| ^1B2u | 2 | 0.6437231 | 17.51660 | 141280.881 | 9.08 |
| ^1B2u | 3 | 0.7633990 | 20.77314 | 167546.703 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0813738 | 2.21429 | 17859.474 | 97.41 |
| ^3B2u | 2 | 0.5809346 | 15.80804 | 127500.414 | 18.09 |
| ^3B2u | 3 | 0.7335968 | 19.96218 | 161005.881 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2555655 | 6.95429 | 56090.138 | 0.05 |
| ^1B1g | 2 | 0.6512278 | 17.72081 | 142927.983 | 0.23 |
| ^1B1g | 3 | 0.8750647 | 23.81172 | 192054.501 | 88.28 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2439560 | 6.63838 | 53542.155 | 0.18 |
| ^3B1g | 2 | 0.5769498 | 15.69960 | 126625.853 | 0.58 |
| ^3B1g | 3 | 0.8330519 | 22.66849 | 182833.748 | 0.57 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4809096 | 13.08622 | 105547.466 | 91.96 |
| ^1B1u | 2 | 0.6215317 | 16.91274 | 136410.450 | 0.26 |
| ^1B1u | 3 | 0.6850463 | 18.64106 | 150350.277 | 5.46 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1735847 | 4.72348 | 38097.434 | 99.40 |
| ^3B1u | 2 | 0.2828415 | 7.69651 | 62076.540 | 0.24 |
| ^3B1u | 3 | 0.2847522 | 7.74850 | 62495.876 | 0.70 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1834270 | 4.99130 | 40257.566 | 76.76 |
| ^1B2g | 2 | 0.5753753 | 15.65676 | 126280.283 | 19.17 |
| ^1B2g | 3 | 0.6949363 | 18.91018 | 152520.889 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1706394 | 4.64333 | 37451.010 | 95.13 |
| ^3B2g | 2 | 0.4945002 | 13.45603 | 108530.241 | 36.24 |
| ^3B2g | 3 | 0.6787881 | 18.47076 | 148976.775 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1834270 | 4.99130 | 40257.566 | 76.76 |
| ^1B3g | 2 | 0.5753753 | 15.65676 | 126280.283 | 19.17 |
| ^1B3g | 3 | 0.6949363 | 18.91018 | 152520.889 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1706394 | 4.64333 | 37451.010 | 95.13 |
| ^3B3g | 2 | 0.4945002 | 13.45603 | 108530.241 | 36.24 |
| ^3B3g | 3 | 0.6787881 | 18.47076 | 148976.775 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2805639 | 7.63453 | 61576.661 | 0.06 |
| ^1Au | 2 | 0.6215346 | 16.91282 | 136411.079 | 0.26 |
| ^1Au | 3 | 0.7969585 | 21.68634 | 174912.165 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2828409 | 7.69649 | 62076.402 | 0.24 |
| ^3Au | 2 | 0.5383532 | 14.64934 | 118154.879 | 0.53 |
| ^3Au | 3 | 0.7813235 | 21.26090 | 171480.695 | 97.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1022481348
2 ^1Ag -199.0944234053
3 ^1Ag -198.7132191324
1 ^3Ag -198.5458326956
2 ^3Ag -198.5293029281
3 ^3Ag -198.5165323233
1 ^1B3u -199.2415561658
2 ^1B3u -198.7140896907
3 ^1B3u -198.5944137978
1 ^3B3u -199.2764390031
2 ^3B3u -198.7768781149
3 ^3B3u -198.6242159748
1 ^1B2u -199.2415561658
2 ^1B2u -198.7140896907
3 ^1B2u -198.5944137978
1 ^3B2u -199.2764390031
2 ^3B2u -198.7768781149
3 ^3B2u -198.6242159748
1 ^1B1g -199.1022472785
2 ^1B1g -198.7065849383
3 ^1B1g -198.4827480524
1 ^3B1g -199.1138567430
2 ^3B1g -198.7808629091
3 ^3B1g -198.5247608925
1 ^1B1u -198.8769031087
2 ^1B1u -198.7362810053
3 ^1B1u -198.6727664799
1 ^3B1u -199.1842280702
2 ^3B1u -199.0749712238
3 ^3B1u -199.0730605870
1 ^1B2g -199.1743857863
2 ^1B2g -198.7824374406
3 ^1B2g -198.6628764435
1 ^3B2g -199.1871733947
2 ^3B2g -198.8633125865
3 ^3B2g -198.6790246131
1 ^1B3g -199.1743857863
2 ^1B3g -198.7824374406
3 ^1B3g -198.6628764435
1 ^3B3g -199.1871733947
2 ^3B3g -198.8633125865
3 ^3B3g -198.6790246131
1 ^1Au -199.0772488384
2 ^1Au -198.7362781403
3 ^1Au -198.5608542812
1 ^3Au -199.0749718528
2 ^3Au -198.8194595098
3 ^3Au -198.5764892103
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 113693.476 29329.009
Date and time (Linux) : Thu Jan 23 17:28:09 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 31 hours 34 minutes 57 seconds
Total wall time used in DALTON: 8 hours 8 minutes 50 seconds
Date and time (Linux) : Thu Jan 23 17:28:09 2020
Host name : nazare013.cluster
Reference in New Issue View Git Blame Copy Permalink