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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:17:46 2020
Host name : nazare049.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 3.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.65000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 28.967916 0.000000 1.000000 0.000000
IC 28.967916 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 17446.16 MHz ( 0.581941 cm-1)
@ Nuclear repulsion energy : 24.545454545455 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.43 seconds
Total CPU time used in HERMIT: 2.62 seconds
Total wall time used in HERMIT: 0.67 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.383973 -1.666115 -0.796557
Huckel EHT eigenvalues for symmetry : 2
-0.768033
Huckel EHT eigenvalues for symmetry : 3
-0.768033
Huckel EHT eigenvalues for symmetry : 5
-26.382709 -1.513979 -0.627066
Huckel EHT eigenvalues for symmetry : 6
-0.691967
Huckel EHT eigenvalues for symmetry : 7
-0.691967
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:17:47 2020
Host name : nazare049.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -198.627672942 1.64D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002275
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.686907381 2.72D-01 -5.92D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002279
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.689810618 5.21D-02 -2.90D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002547
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.690055763 1.66D-02 -2.45D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002296
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.690071438 3.38D-03 -1.57D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002380
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.690071989 8.57D-04 -5.52D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002345
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.690072028 1.04D-04 -3.93D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002352
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.690072029 9.17D-06 -5.04D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002352
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.690072029 1.07D-06 -7.33D-12 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002352
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 10 -198.690072029 3.04D-07 1.08D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -198.690072029008 3.04D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.44815026 -1.66340922 -0.64568583 0.44876528 0.67930473
1.50128017 1.59254574 1.99284696 2.14347107 4.08458071
4.33638733 5.06238514 5.17779062 5.20086277 5.87445741
10.94127866 11.82765540 11.83983830 11.91732813 14.15308725
14.87900724 14.91173681 15.04404425
2 B3u -0.76934508 0.54137465 1.36264981 2.07112435 4.17043222
4.48036837 5.12827593 5.21855974 11.79245942 11.87838808
14.29921468 14.82786502 14.94952904 15.14725960 31.14432611
33.80856918
3 B2u -0.76934508 0.54137465 1.36264981 2.07112435 4.17043222
4.48036837 5.12827593 5.21855974 11.79245942 11.87838808
14.29921468 14.82786502 14.94952904 15.14725960 31.14432611
33.80856918
4 B1g 1.50128017 4.33638733 5.20086277 11.83983830 11.91732813
14.87900724 15.04404425 31.21238734
5 B1u -26.44802263 -1.55930815 -0.08846513 0.51484688 0.86253909
1.64855152 2.01628077 2.28427828 2.95532380 4.59729291
5.05665621 5.11101060 5.30438888 5.50322943 6.81938178
11.29591745 11.86905523 11.91747882 12.10910621 14.40510641
14.86355174 14.90366179
6 B2g -0.71099041 0.65263069 1.96519517 2.21865140 4.50891266
4.80338408 5.22276205 5.72144705 11.88170770 11.93062044
14.30978490 14.87697804 15.16178128 15.54989886 31.49211775
34.04575722
7 B3g -0.71099041 0.65263069 1.96519517 2.21865140 4.50891266
4.80338408 5.22276205 5.72144705 11.88170770 11.93062044
14.30978490 14.87697804 15.16178128 15.54989886 31.49211775
34.04575722
8 Au 1.64855152 4.59729291 5.30438888 11.86905523 11.91747882
14.90366179 15.19418527 31.31794976
E(LUMO) : -0.08846513 au (symmetry 5)
- E(HOMO) : -0.64568583 au (symmetry 1)
------------------------------------------
gap : 0.55722070 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.623 0.316
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.690072029008
@ Nuclear repulsion: 24.545454545455
@ Electronic energy: -223.235526574463
@ Final gradient norm: 0.000000303610
Date and time (Linux) : Wed Jan 22 20:17:47 2020
Host name : nazare049.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0045 0.0011 0.0876 -0.0210 -0.0000 0.0648
2 F :s 0.0038 0.6743 0.1000 0.0490 -0.0242 -0.0000 0.5012
3 F :s -0.0002 0.0059 0.0004 -0.8703 0.2304 -0.0000 -0.5530
4 F :s -0.0013 -0.0009 0.0045 0.0554 -0.0466 0.0000 0.6514
5 F :s -0.0017 -0.0152 0.0332 3.1386 -0.5010 0.0000 0.7752
6 F :pz -0.0031 -0.0316 0.6234 -0.0495 -0.2964 0.0000 -0.3360
7 F :pz 0.0016 0.0032 -0.0129 0.1042 0.6099 0.0000 -0.0399
8 F :pz 0.0020 -0.0113 0.0366 -0.4727 -2.9126 -0.0000 0.1368
9 F :pz 0.0007 0.0038 0.0212 0.2923 1.2705 -0.0000 0.2307
10 F :dxx -0.0006 0.0016 0.0006 -0.0321 0.0074 -0.0033 -0.0167
11 F :dyy -0.0006 0.0016 0.0006 -0.0321 0.0074 0.0033 -0.0167
12 F :dzz -0.0001 0.0009 -0.0008 -0.0322 0.0092 -0.0000 -0.0259
13 F :dxx 0.0014 -0.0018 0.0005 -0.0591 0.0128 -0.0292 -0.0248
14 F :dyy 0.0014 -0.0018 0.0005 -0.0591 0.0128 0.0292 -0.0248
15 F :dzz -0.0008 0.0013 -0.0023 -0.0616 0.0231 0.0000 -0.0661
16 F :dxx 0.0001 0.0019 0.0014 -0.5693 0.1284 -0.3658 -0.1538
17 F :dyy 0.0001 0.0019 0.0014 -0.5693 0.1284 0.3658 -0.1538
18 F :dzz 0.0001 0.0053 -0.0160 -0.5814 0.1883 -0.0000 -0.6266
19 F :fxxz -0.0001 -0.0002 0.0002 0.0020 0.0159 -0.0010 -0.0030
20 F :fyyz -0.0001 -0.0002 0.0002 0.0020 0.0159 0.0010 -0.0030
21 F :fzzz -0.0001 -0.0001 0.0008 0.0028 0.0124 -0.0000 0.0011
22 F :fxxz -0.0001 0.0015 -0.0038 0.0528 0.2895 0.0074 -0.0024
23 F :fyyz -0.0001 0.0015 -0.0038 0.0528 0.2895 -0.0074 -0.0024
24 F :fzzz -0.0001 0.0000 -0.0002 0.0490 0.3027 0.0000 -0.0216
25 F :g500 -0.0002 0.0003 0.0001 -0.0106 0.0030 0.0079 -0.0089
26 F :g500 -0.0003 0.0007 0.0001 -0.0213 0.0061 0.0000 -0.0177
27 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 0.0072 -0.0122
28 F :g500 -0.0002 0.0003 0.0001 -0.0106 0.0030 -0.0079 -0.0089
29 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 -0.0072 -0.0122
30 F :g500 0.0000 0.0002 -0.0001 -0.0103 0.0017 -0.0000 -0.0027
Orbital 8 9 10 11 12 13
1 F :s -0.2270 0.0006 -0.1329 -0.0000 0.3880 0.0797
2 F :s -1.3073 -0.0138 -0.3992 -0.0000 0.8352 0.1977
3 F :s 2.2409 0.0546 1.4244 0.0000 -5.2976 -1.1967
4 F :s -2.3666 0.0128 -2.1277 -0.0000 8.5593 1.9030
5 F :s -3.5214 -0.0333 -0.9222 -0.0000 2.7706 0.6149
6 F :pz -0.0838 0.7274 0.0116 -0.0000 -0.2122 0.4240
7 F :pz -0.0565 1.6808 0.4649 0.0000 0.3941 -1.1901
8 F :pz 0.1537 -7.3054 -3.1322 0.0000 -2.0903 6.3770
9 F :pz 0.0982 0.8979 0.3688 0.0000 0.2250 -0.7072
10 F :dxx 0.0755 0.0009 0.0540 -0.0042 -0.1600 -0.0110
11 F :dyy 0.0755 0.0009 0.0540 0.0042 -0.1600 -0.0110
12 F :dzz 0.0733 -0.0001 0.0483 0.0000 -0.1724 -0.0824
13 F :dxx 0.1691 0.0086 0.1003 -0.0047 -0.3892 -0.0793
14 F :dyy 0.1691 0.0086 0.1003 0.0047 -0.3892 -0.0793
15 F :dzz 0.1432 -0.0038 0.0937 0.0000 -0.4081 -0.1157
16 F :dxx 1.3342 0.1275 0.4119 -0.0015 -1.4060 -0.4258
17 F :dyy 1.3342 0.1275 0.4119 0.0015 -1.4060 -0.4258
18 F :dzz 1.0511 -0.1499 0.4586 0.0000 -1.3380 -0.1247
19 F :fxxz 0.0002 0.0340 0.0598 0.0349 0.0235 -0.0592
20 F :fyyz 0.0002 0.0340 0.0598 -0.0349 0.0235 -0.0592
21 F :fzzz -0.0012 0.0310 0.0169 -0.0000 0.0209 -0.0628
22 F :fxxz -0.0248 0.7721 0.1598 -0.3644 0.2879 -0.9816
23 F :fyyz -0.0248 0.7721 0.1598 0.3644 0.2879 -0.9816
24 F :fzzz -0.0171 0.7943 0.5957 -0.0000 0.3296 -0.8944
25 F :g500 0.0246 -0.0011 0.0216 -0.0031 -0.0565 0.0018
26 F :g500 0.0492 -0.0023 0.0431 0.0000 -0.1129 0.0036
27 F :g500 0.0554 0.0055 0.0396 -0.0013 -0.1220 -0.0458
28 F :g500 0.0246 -0.0011 0.0216 0.0031 -0.0565 0.0018
29 F :g500 0.0554 0.0055 0.0396 0.0013 -0.1220 -0.0458
30 F :g500 0.0288 0.0027 0.0091 0.0000 -0.0628 -0.0408
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7017 -0.3504 0.0913 -0.6985 0.0704 0.0000 0.5673
2 F :px -0.0047 0.4886 0.1850 -1.6239 0.1359 -0.0000 -1.2407
3 F :px -0.0028 -2.3208 -0.7998 7.0209 -0.5638 0.0000 6.7408
4 F :px -0.0111 1.1129 0.1647 -0.6956 0.0628 -0.0000 -0.6657
5 F :dxz -0.0006 -0.0003 0.0062 0.0008 0.0146 -0.0000 -0.0487
6 F :dxz -0.0018 -0.0015 0.0540 0.0134 -0.0159 -0.0000 -0.0052
7 F :dxz -0.0054 0.0128 0.6669 0.1032 0.0586 0.0000 0.1608
8 F :fxxx 0.0001 0.0120 0.0032 -0.0315 0.0126 0.0138 -0.0713
9 F :fxyy 0.0001 0.0120 0.0032 -0.0315 0.0126 -0.0413 -0.0713
10 F :fxzz 0.0007 0.0117 0.0043 -0.0339 -0.0430 -0.0000 -0.0677
11 F :fxxx -0.0007 0.2423 0.0872 -0.7626 -0.0593 -0.1506 -1.0018
12 F :fxyy -0.0007 0.2423 0.0872 -0.7626 -0.0593 0.4519 -1.0018
13 F :fxzz 0.0024 0.2404 0.0731 -0.7463 0.5025 -0.0000 -1.0221
14 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 0.0003 -0.0316
15 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 -0.0009 -0.0316
16 F :g500 -0.0001 -0.0005 -0.0129 -0.0025 0.0036 0.0000 -0.0312
Orbital 8 9 10 11
1 F :px -0.2087 -0.0006 0.0000 5.3371
2 F :px 0.3930 0.0438 -0.0000 -2.5358
3 F :px -2.0876 -0.2279 -0.0000 -5.8889
4 F :px 0.2419 0.0305 -0.0000 -1.0786
5 F :dxz -0.1405 0.0132 0.0000 0.0054
6 F :dxz -0.0440 -0.1103 -0.0000 -0.1800
7 F :dxz 0.4230 0.0191 -0.0000 -0.0096
8 F :fxxx 0.0231 0.0058 0.0003 0.0501
9 F :fxyy 0.0231 0.0058 -0.0009 0.0501
10 F :fxzz 0.0173 -0.0098 0.0000 0.0297
11 F :fxxx 0.3023 0.0301 -0.0005 0.5708
12 F :fxyy 0.3023 0.0301 0.0015 0.5708
13 F :fxzz 0.3726 0.0201 0.0000 0.5856
14 F :g500 -0.0895 0.1753 -0.1443 0.0233
15 F :g500 -0.0895 0.1753 0.4330 0.0233
16 F :g500 -0.0910 -0.2060 0.0000 0.0216
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7017 -0.3504 0.0913 -0.6985 0.0704 0.0000 0.5673
2 F :py -0.0047 0.4886 0.1850 -1.6239 0.1359 -0.0000 -1.2407
3 F :py -0.0028 -2.3208 -0.7998 7.0209 -0.5638 -0.0000 6.7408
4 F :py -0.0111 1.1129 0.1647 -0.6956 0.0628 0.0000 -0.6657
5 F :dyz -0.0006 -0.0003 0.0062 0.0008 0.0146 0.0000 -0.0487
6 F :dyz -0.0018 -0.0015 0.0540 0.0134 -0.0159 -0.0000 -0.0052
7 F :dyz -0.0054 0.0128 0.6669 0.1032 0.0586 0.0000 0.1608
8 F :fxxy 0.0001 0.0120 0.0032 -0.0315 0.0126 -0.0413 -0.0713
9 F :fyyy 0.0001 0.0120 0.0032 -0.0315 0.0126 0.0138 -0.0713
10 F :fyzz 0.0007 0.0117 0.0043 -0.0339 -0.0430 0.0000 -0.0677
11 F :fxxy -0.0007 0.2423 0.0872 -0.7626 -0.0593 0.4519 -1.0018
12 F :fyyy -0.0007 0.2423 0.0872 -0.7626 -0.0593 -0.1506 -1.0018
13 F :fyzz 0.0024 0.2404 0.0731 -0.7463 0.5025 0.0000 -1.0221
14 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 -0.0009 -0.0316
15 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 0.0003 -0.0316
16 F :g500 -0.0001 -0.0005 -0.0129 -0.0025 0.0036 0.0000 -0.0312
Orbital 8 9 10 11
1 F :py -0.2087 -0.0006 0.0000 5.3371
2 F :py 0.3930 0.0438 -0.0000 -2.5358
3 F :py -2.0876 -0.2279 -0.0000 -5.8889
4 F :py 0.2419 0.0305 -0.0000 -1.0786
5 F :dyz -0.1405 0.0132 0.0000 0.0054
6 F :dyz -0.0440 -0.1103 -0.0000 -0.1800
7 F :dyz 0.4230 0.0191 -0.0000 -0.0096
8 F :fxxy 0.0231 0.0058 -0.0009 0.0501
9 F :fyyy 0.0231 0.0058 0.0003 0.0501
10 F :fyzz 0.0173 -0.0098 0.0000 0.0297
11 F :fxxy 0.3023 0.0301 0.0015 0.5708
12 F :fyyy 0.3023 0.0301 -0.0005 0.5708
13 F :fyzz 0.3726 0.0201 0.0000 0.5856
14 F :g500 -0.0895 0.1753 0.4330 0.0233
15 F :g500 -0.0895 0.1753 -0.1443 0.0233
16 F :g500 -0.0910 -0.2060 0.0000 0.0216
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0066 -0.0083 -0.1488 0.0022 -0.0000 -0.1806 0.0283
2 F :dxy 0.0585 -0.0095 -0.0398 0.0084 0.0000 3.9940 -0.4532
3 F :dxy 0.7315 -0.0030 0.4836 -0.0081 0.0000 0.1092 -0.0251
4 F :fxyz 0.0021 0.0697 -0.0028 0.0052 0.0000 0.0831 0.8088
5 F :fxyz -0.0147 -0.7289 0.0621 0.0063 -0.0000 -0.0299 -0.3406
6 F :g500 -0.0159 -0.0062 -0.0966 -0.0780 -0.2041 -0.5051 0.0587
7 F :g500 -0.0159 -0.0062 -0.0966 -0.0780 0.2041 -0.5051 0.0587
8 F :g500 -0.0144 -0.0025 -0.0974 0.4619 -0.0000 -0.5091 0.0537
Orbital 8
1 F :dxy -3.7866
2 F :dxy 15.3345
3 F :dxy -0.4381
6 F :g500 -1.6361
7 F :g500 -1.6361
8 F :g500 -1.6344
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0043 0.0017 0.0532 0.0777 -0.0000 0.1484
2 F :s 0.0038 0.7046 -0.1213 0.0259 0.1142 -0.0000 0.8877
3 F :s -0.0001 0.0106 -0.0188 -0.5264 -0.9206 -0.0000 -1.4506
4 F :s -0.0014 -0.0036 0.0133 0.1169 -0.6948 0.0000 1.8084
5 F :s -0.0016 -0.0068 -0.0607 1.5615 5.8540 0.0000 1.6312
6 F :pz -0.0030 0.0499 0.7003 -0.3128 0.1636 0.0000 0.4745
7 F :pz 0.0016 -0.0007 0.0266 0.4016 -0.4679 0.0000 1.0721
8 F :pz 0.0017 -0.0044 -0.1284 -1.8706 1.9991 -0.0000 -4.6241
9 F :pz 0.0006 -0.0049 0.2062 1.1676 -2.1993 0.0000 0.8041
10 F :dxx -0.0006 0.0021 -0.0013 -0.0199 -0.0278 -0.0033 -0.0483
11 F :dyy -0.0006 0.0021 -0.0013 -0.0199 -0.0278 0.0033 -0.0483
12 F :dzz -0.0001 0.0007 -0.0003 -0.0190 -0.0319 -0.0000 -0.0478
13 F :dxx 0.0014 -0.0013 -0.0013 -0.0347 -0.0660 -0.0339 -0.0918
14 F :dyy 0.0014 -0.0013 -0.0013 -0.0347 -0.0660 0.0339 -0.0918
15 F :dzz -0.0008 0.0008 -0.0015 -0.0394 -0.0667 -0.0000 -0.1304
16 F :dxx 0.0001 0.0042 -0.0089 -0.3174 -0.7717 -0.3786 -0.6600
17 F :dyy 0.0001 0.0042 -0.0089 -0.3174 -0.7717 0.3786 -0.6600
18 F :dzz 0.0002 0.0009 -0.0018 -0.3542 -0.7466 -0.0000 -0.9749
19 F :fxxz -0.0001 -0.0000 0.0009 0.0091 -0.0064 0.0011 0.0202
20 F :fyyz -0.0001 -0.0000 0.0009 0.0091 -0.0064 -0.0011 0.0202
21 F :fzzz -0.0001 0.0001 0.0015 0.0089 -0.0071 -0.0000 0.0219
22 F :fxxz -0.0001 0.0002 0.0151 0.1937 -0.2040 -0.0063 0.5046
23 F :fyyz -0.0001 0.0002 0.0151 0.1937 -0.2040 0.0063 0.5046
24 F :fzzz -0.0001 0.0006 0.0154 0.1922 -0.1995 0.0000 0.4942
25 F :g500 -0.0002 0.0004 -0.0004 -0.0069 -0.0094 0.0078 -0.0194
26 F :g500 -0.0003 0.0009 -0.0007 -0.0138 -0.0188 0.0000 -0.0389
27 F :g500 -0.0001 0.0006 -0.0005 -0.0127 -0.0194 0.0077 -0.0316
28 F :g500 -0.0002 0.0004 -0.0004 -0.0069 -0.0094 -0.0078 -0.0194
29 F :g500 -0.0001 0.0006 -0.0005 -0.0127 -0.0194 -0.0077 -0.0316
30 F :g500 0.0000 0.0001 0.0001 -0.0054 -0.0117 -0.0000 -0.0117
Orbital 8 9 10 11 12
1 F :s 0.1747 -0.0646 0.0000 0.1765 0.2458
2 F :s 0.9917 -0.4172 -0.0000 0.2371 0.5835
3 F :s -1.9576 0.8816 -0.0000 -2.9106 -3.2138
4 F :s 0.8453 -1.3951 0.0000 4.9218 4.9910
5 F :s 6.6507 -0.5799 -0.0000 1.1953 2.1272
6 F :pz -0.1493 0.3508 0.0000 0.3148 -0.5919
7 F :pz -0.7152 1.8979 0.0000 -0.3567 1.1441
8 F :pz 2.8674 -7.3366 -0.0000 1.1087 -5.7429
9 F :pz -1.7804 0.2378 0.0000 0.0239 0.4577
10 F :dxx -0.0588 0.0235 -0.0081 -0.1123 -0.0962
11 F :dyy -0.0588 0.0235 0.0081 -0.1123 -0.0962
12 F :dzz -0.0573 0.0159 -0.0000 -0.0157 -0.1143
13 F :dxx -0.1708 0.0371 -0.0052 -0.2069 -0.2438
14 F :dyy -0.1708 0.0371 0.0052 -0.2069 -0.2438
15 F :dzz -0.0892 0.1305 -0.0000 -0.2602 -0.2258
16 F :dxx -1.5545 0.2084 0.0150 -0.6067 -0.9263
17 F :dyy -1.5545 0.2084 -0.0150 -0.6067 -0.9263
18 F :dzz -0.9480 1.0744 -0.0000 -0.9653 -0.8065
19 F :fxxz -0.0069 0.0232 -0.0314 -0.0103 0.0569
20 F :fyyz -0.0069 0.0232 0.0314 -0.0103 0.0569
21 F :fzzz -0.0105 0.0219 0.0000 0.0013 0.0540
22 F :fxxz -0.3098 0.7607 0.3692 -0.0438 0.8186
23 F :fyyz -0.3098 0.7607 -0.3692 -0.0438 0.8186
24 F :fzzz -0.2881 0.8146 0.0000 -0.2628 0.8835
25 F :g500 -0.0172 0.0149 -0.0058 -0.0501 -0.0328
26 F :g500 -0.0344 0.0298 -0.0000 -0.1003 -0.0655
27 F :g500 -0.0443 0.0060 -0.0048 -0.0332 -0.0799
28 F :g500 -0.0172 0.0149 0.0058 -0.0501 -0.0328
29 F :g500 -0.0443 0.0060 0.0048 -0.0332 -0.0799
30 F :g500 -0.0290 -0.0038 -0.0000 0.0100 -0.0427
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7352 -0.3094 -0.0765 -0.6840 0.0000 -0.2223 0.5845
2 F :px -0.0028 0.5648 -0.3503 -1.7463 -0.0000 0.3162 -1.4528
3 F :px -0.0075 -2.6266 1.5140 7.4118 -0.0000 -1.8633 7.3941
4 F :px -0.0022 1.5074 -0.5088 -0.9196 -0.0000 0.2200 -0.8823
5 F :dxz -0.0001 0.0015 0.0055 0.0001 0.0000 -0.0674 -0.0436
6 F :dxz -0.0006 0.0038 0.0867 -0.0135 0.0000 -0.0024 -0.0107
7 F :dxz 0.0020 0.0086 0.8496 -0.1178 -0.0000 0.1407 0.1169
8 F :fxxx 0.0001 0.0127 -0.0052 -0.0316 0.0136 0.0295 -0.0676
9 F :fxyy 0.0001 0.0127 -0.0052 -0.0316 -0.0408 0.0295 -0.0676
10 F :fxzz 0.0008 0.0117 -0.0097 -0.0305 0.0000 -0.0069 -0.0775
11 F :fxxx 0.0002 0.2711 -0.1651 -0.7941 -0.1509 0.1957 -1.1045
12 F :fxyy 0.0002 0.2711 -0.1651 -0.7941 0.4526 0.1957 -1.1045
13 F :fxzz 0.0012 0.2736 -0.1313 -0.8144 0.0000 0.6826 -0.9595
14 F :g500 0.0000 -0.0000 -0.0166 0.0031 0.0001 -0.0461 -0.0270
15 F :g500 0.0000 -0.0000 -0.0166 0.0031 -0.0002 -0.0461 -0.0270
16 F :g500 0.0001 0.0003 -0.0164 0.0030 0.0000 -0.0420 -0.0261
Orbital 8 9 10 11
1 F :px 0.0641 -0.0000 -0.0663 5.2989
2 F :px -0.2766 0.0000 0.1123 -2.4498
3 F :px 1.3203 0.0000 -0.2761 -6.0433
4 F :px 0.0384 0.0000 0.0417 -1.0133
5 F :dxz 0.1481 0.0000 0.0008 -0.0091
6 F :dxz 0.0007 -0.0000 -0.1507 0.1492
7 F :dxz -0.7140 -0.0000 0.0577 0.0112
8 F :fxxx -0.0079 0.0007 0.0083 0.0507
9 F :fxyy -0.0079 -0.0022 0.0083 0.0507
10 F :fxzz -0.0256 0.0000 -0.0287 0.0125
11 F :fxxx -0.2598 -0.0003 0.0405 0.5903
12 F :fxyy -0.2598 0.0009 0.0405 0.5903
13 F :fxzz 0.0937 -0.0000 0.0242 0.5966
14 F :g500 0.0886 -0.1443 -0.1495 -0.0208
15 F :g500 0.0886 0.4330 -0.1495 -0.0208
16 F :g500 0.1012 0.0000 0.2319 -0.0156
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7352 -0.3094 -0.0765 -0.6840 0.0000 -0.2223 0.5845
2 F :py -0.0028 0.5648 -0.3503 -1.7463 -0.0000 0.3162 -1.4528
3 F :py -0.0075 -2.6266 1.5140 7.4118 0.0000 -1.8633 7.3941
4 F :py -0.0022 1.5074 -0.5088 -0.9196 -0.0000 0.2200 -0.8823
5 F :dyz -0.0001 0.0015 0.0055 0.0001 0.0000 -0.0674 -0.0436
6 F :dyz -0.0006 0.0038 0.0867 -0.0135 0.0000 -0.0024 -0.0107
7 F :dyz 0.0020 0.0086 0.8496 -0.1178 -0.0000 0.1407 0.1169
8 F :fxxy 0.0001 0.0127 -0.0052 -0.0316 -0.0408 0.0295 -0.0676
9 F :fyyy 0.0001 0.0127 -0.0052 -0.0316 0.0136 0.0295 -0.0676
10 F :fyzz 0.0008 0.0117 -0.0097 -0.0305 0.0000 -0.0069 -0.0775
11 F :fxxy 0.0002 0.2711 -0.1651 -0.7941 0.4526 0.1957 -1.1045
12 F :fyyy 0.0002 0.2711 -0.1651 -0.7941 -0.1509 0.1957 -1.1045
13 F :fyzz 0.0012 0.2736 -0.1313 -0.8144 -0.0000 0.6826 -0.9595
14 F :g500 0.0000 -0.0000 -0.0166 0.0031 -0.0002 -0.0461 -0.0270
15 F :g500 0.0000 -0.0000 -0.0166 0.0031 0.0001 -0.0461 -0.0270
16 F :g500 0.0001 0.0003 -0.0164 0.0030 0.0000 -0.0420 -0.0261
Orbital 8 9 10 11
1 F :py 0.0641 0.0000 -0.0663 5.2989
2 F :py -0.2766 -0.0000 0.1123 -2.4498
3 F :py 1.3203 -0.0000 -0.2761 -6.0433
4 F :py 0.0384 -0.0000 0.0417 -1.0133
5 F :dyz 0.1481 0.0000 0.0008 -0.0091
6 F :dyz 0.0007 -0.0000 -0.1507 0.1492
7 F :dyz -0.7140 -0.0000 0.0577 0.0112
8 F :fxxy -0.0079 -0.0022 0.0083 0.0507
9 F :fyyy -0.0079 0.0007 0.0083 0.0507
10 F :fyzz -0.0256 0.0000 -0.0287 0.0125
11 F :fxxy -0.2598 0.0009 0.0405 0.5903
12 F :fyyy -0.2598 -0.0003 0.0405 0.5903
13 F :fyzz 0.0937 0.0000 0.0242 0.5966
14 F :g500 0.0886 0.4330 -0.1495 -0.0208
15 F :g500 0.0886 -0.1443 -0.1495 -0.0208
16 F :g500 0.1012 0.0000 0.2319 -0.0156
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0066 -0.0162 -0.1542 -0.0055 -0.0000 -0.1873 0.0438
2 F :dxy 0.0678 -0.0104 -0.0270 -0.0128 0.0000 3.9869 -0.7494
3 F :dxy 0.7573 0.0300 0.5348 0.0113 0.0000 0.1227 -0.0380
4 F :fxyz -0.0021 -0.0627 0.0074 -0.0127 -0.0000 -0.1416 -0.8066
5 F :fxyz 0.0125 0.7383 -0.1056 -0.0020 0.0000 0.0569 0.3625
6 F :g500 -0.0155 -0.0116 -0.0984 -0.0766 -0.2041 -0.5058 0.0971
7 F :g500 -0.0155 -0.0116 -0.0984 -0.0766 0.2041 -0.5058 0.0971
8 F :g500 -0.0154 -0.0096 -0.1032 0.4635 -0.0000 -0.5024 0.0859
Orbital 8
1 F :dxy -3.7905
2 F :dxy 15.3406
3 F :dxy -0.4623
6 F :g500 -1.6345
7 F :g500 -1.6345
8 F :g500 -1.6367
Total CPU time used in SIRIUS : 0.67 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Wed Jan 22 20:17:47 2020
Host name : nazare049.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4482
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4480
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 : -199.3042776955923046
Iter. 1: Coupled cluster CC2 energy : -199.3042514146098370
Iter. 2: Coupled cluster CC2 energy : -199.3170223738057985
Iter. 3: Coupled cluster CC2 energy : -199.3211149311842121
Iter. 4: Coupled cluster CC2 energy : -199.3210608904366836
Iter. 5: Coupled cluster CC2 energy : -199.3210409582101192
Iter. 6: Coupled cluster CC2 energy : -199.3210569745072860
Iter. 7: Coupled cluster CC2 energy : -199.3210578627398206
Iter. 8: Coupled cluster CC2 energy : -199.3210575617199538
Iter. 9: Coupled cluster CC2 energy : -199.3210575408375291
Iter. 10: Coupled cluster CC2 energy : -199.3210575505786721
CC2 energy converged to within 0.10D-07 is -199.321057550579
Final 2-norm of the CC vector function: 6.14708688D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6900720290
Total MP2 energy: -199.3042776956
Total CC2 energy: -199.3210575506
+--------------------------------------------+
! 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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8108807158 22.0651867057
2 0.8225122456 22.3816967317
3 0.8509789809 23.1563160046
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.510176834791963
@@ 1 2 -198.498545305004200
@@ 1 3 -198.470078569650752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8732 %
Double Excitation Contribution : 10.1268 %
||T1||/||T2|| : 2.9791
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 | | 0.663267 |
| 3 3 | 1 1 | 70 | | -0.663368 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.068188 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.068213 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.178220 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.178249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.189603
Printed all double excitations greater than 0.063645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0112 %
Double Excitation Contribution : 12.9888 %
||T1||/||T2|| : 2.5882
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 | | -0.574030 |
| 3 3 | 1 1 | 70 | | -0.573970 |
| 6 6 | 1 1 | 113 | | 0.262303 |
| 7 7 | 1 1 | 128 | | 0.262300 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.089327 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.094386 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.094380 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.183491 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.183477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.186560
Printed all double excitations greater than 0.072080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9357 %
Double Excitation Contribution : 5.0643 %
||T1||/||T2|| : 4.3297
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 | | 0.949458 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 55 28 | 1513 | -0.045135 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | 2443 | -0.045135 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.105244 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.085930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194870
Printed all double excitations greater than 0.045008
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7777574832 21.1638576964
2 0.7998021636 21.7637239645
3 0.8177084261 22.2509781550
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.543300067420802
@@ 1 2 -198.521255387022705
@@ 1 3 -198.503349124454360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9053 %
Double Excitation Contribution (+/-): 1.3135 % / 1.7812 %
||T1||/||T2|| : 5.5958
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 | | 0.664218 |
| 3 3 | 1 1 | 70 | | 0.664218 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.067189 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.067189 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.079677 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.079677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9206 %
Double Excitation Contribution (+/-): 1.6802 % / 2.3992 %
||T1||/||T2|| : 4.8491
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 | | 0.690629 |
| 3 3 | 1 1 | 70 | | -0.690629 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.079479 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.079479 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.087055 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.087055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195878
Printed all double excitations greater than 0.040395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3135 %
Double Excitation Contribution (+/-): 0.3798 % / 1.3067 %
||T1||/||T2|| : 7.6351
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 | | 0.609389 |
| 5 5 | 1 1 | 85 | | -0.747118 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.059877 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.036601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025973
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0777189111 2.1148391507
2 0.7100921025 19.3225890257
3 0.7460312814 20.3005438300
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.243338639464696
@@ 2 2 -198.610965448075234
@@ 2 3 -198.575026269210497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2033 %
Double Excitation Contribution : 7.7967 %
||T1||/||T2|| : 3.4389
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 | | 0.954609 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.224754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.192045
Printed all double excitations greater than 0.055845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1994 %
Double Excitation Contribution : 12.8006 %
||T1||/||T2|| : 2.6100
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 | | 0.828576 |
| 5 6 | 2 1 | 82 | | -0.419315 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.157443 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.252085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.186761
Printed all double excitations greater than 0.071556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3356 %
Double Excitation Contribution : 6.6644 %
||T1||/||T2|| : 3.7423
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 | | 0.462652 |
| 5 6 | 2 1 | 82 | | 0.842853 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.158555 |
| 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | -0.062559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.193221
Printed all double excitations greater than 0.051631
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0441824046 1.2022643861
2 0.6989372799 19.0190508629
3 0.7274363105 19.7945489328
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.276875146007029
@@ 2 2 -198.622120270646207
@@ 2 3 -198.593621240095331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0537 %
Double Excitation Contribution (+/-): 0.3528 % / 1.5935 %
||T1||/||T2|| : 7.0978
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 | | 0.982471 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.094633 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5239 %
Double Excitation Contribution (+/-): 1.8446 % / 2.6316 %
||T1||/||T2|| : 4.6196
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 | | 0.964574 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.112924 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.123915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195473
Printed all double excitations greater than 0.042314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3209 %
Double Excitation Contribution (+/-): 1.4566 % / 2.2224 %
||T1||/||T2|| : 5.1167
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 | | 0.966368 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.099249 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.105146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196286
Printed all double excitations greater than 0.038362
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0777189111 2.1148391507
2 0.7100921025 19.3225890257
3 0.7460312814 20.3005438300
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.243338639464696
@@ 3 2 -198.610965448075234
@@ 3 3 -198.575026269210497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2033 %
Double Excitation Contribution : 7.7967 %
||T1||/||T2|| : 3.4389
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 | | 0.954609 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.224754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.192045
Printed all double excitations greater than 0.055845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1994 %
Double Excitation Contribution : 12.8006 %
||T1||/||T2|| : 2.6100
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 | | 0.828576 |
| 5 7 | 2 1 | 90 | | -0.419315 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.157443 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.252085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.186761
Printed all double excitations greater than 0.071556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3356 %
Double Excitation Contribution : 6.6644 %
||T1||/||T2|| : 3.7423
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 | | 0.462652 |
| 5 7 | 2 1 | 90 | | 0.842853 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.158555 |
| 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | -0.062559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.193221
Printed all double excitations greater than 0.051631
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0441824046 1.2022643861
2 0.6989372799 19.0190508629
3 0.7274363105 19.7945489328
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.276875146007058
@@ 3 2 -198.622120270646207
@@ 3 3 -198.593621240095331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0537 %
Double Excitation Contribution (+/-): 0.3528 % / 1.5935 %
||T1||/||T2|| : 7.0978
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 | | 0.982471 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.094633 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5239 %
Double Excitation Contribution (+/-): 1.8446 % / 2.6316 %
||T1||/||T2|| : 4.6196
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 | | 0.964574 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.112924 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.123915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195473
Printed all double excitations greater than 0.042314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3209 %
Double Excitation Contribution (+/-): 1.4566 % / 2.2224 %
||T1||/||T2|| : 5.1167
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 | | 0.966368 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.099249 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.105146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196286
Printed all double excitations greater than 0.038362
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8108816601 22.0652124009
2 0.8118066868 22.0903836580
3 0.8918247907 24.2677870271
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.510175890513295
@@ 4 2 -198.509250863805619
@@ 4 3 -198.429232759902192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3225 %
Double Excitation Contribution : 10.6775 %
||T1||/||T2|| : 2.8923
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 | | 0.661281 |
| 3 2 | 1 1 | 17 | | 0.661281 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.067990 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.067990 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.177684 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.177684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.189021
Printed all double excitations greater than 0.065353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5820 %
Double Excitation Contribution : 10.4180 %
||T1||/||T2|| : 2.9324
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 | | 0.663256 |
| 3 2 | 1 1 | 17 | | -0.663256 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.066334 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.066334 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.177385 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.177385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.189296
Printed all double excitations greater than 0.064554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2976 %
Double Excitation Contribution : 7.7024 %
||T1||/||T2|| : 3.4616
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 | | -0.664567 |
| 7 6 | 1 1 | 55 | | -0.664567 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.144692 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.144692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.192143
Printed all double excitations greater than 0.055506
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7998028346 21.7637422246
2 0.8116599036 22.0863894855
3 0.8791918023 23.9240259262
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.521254715973896
@@ 4 2 -198.509397646949481
@@ 4 3 -198.441865748295498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9206 %
Double Excitation Contribution (+/-): 1.6802 % / 2.3992 %
||T1||/||T2|| : 4.8491
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 | | 0.690629 |
| 3 2 | 1 1 | 17 | | 0.690629 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.079479 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.079479 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.087054 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.087054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195878
Printed all double excitations greater than 0.040395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2597 %
Double Excitation Contribution (+/-): 1.9586 % / 2.7816 %
||T1||/||T2|| : 4.4828
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 | | 0.684089 |
| 3 2 | 1 1 | 17 | | -0.684089 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.083700 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.083700 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.091419 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.091419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2849 %
Double Excitation Contribution (+/-): 1.5302 % / 2.1849 %
||T1||/||T2|| : 5.0909
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 | | 0.690892 |
| 7 6 | 1 1 | 55 | | 0.690892 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.071810 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.078045 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.071810 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.078045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196250
Printed all double excitations greater than 0.038549
*******************************************************************************
--------------------------
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 0.4490459718 12.2191624667
2 0.7671623549 20.8755495896
3 0.8099502683 22.0398679421
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.872011578773254
@@ 5 2 -198.553895195717075
@@ 5 3 -198.511107282264305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3386 %
Double Excitation Contribution : 3.6614 %
||T1||/||T2|| : 5.1295
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 | | 0.224623 |
| 3 7 | 1 1 | 129 | | 0.224623 |
| 5 1 | 1 2 | 29 | | 0.910050 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.040632 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.044348 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.058417 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.056714 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.045496 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.045496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196304
Printed all double excitations greater than 0.038270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0577 %
Double Excitation Contribution : 8.9423 %
||T1||/||T2|| : 3.1911
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 | | -0.673023 |
| 3 7 | 1 1 | 129 | | 0.673022 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.157603 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.157602 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.074145 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.074145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0452 %
Double Excitation Contribution : 10.9548 %
||T1||/||T2|| : 2.8510
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 | | 0.582471 |
| 3 7 | 1 1 | 129 | | 0.582469 |
| 5 1 | 1 2 | 29 | | -0.200177 |
| 5 1 | 2 2 | 30 | | -0.282000 |
| 6 2 | 1 1 | 57 | | -0.198968 |
| 7 3 | 1 1 | 72 | | -0.198969 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.166194 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.166194 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.083254 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.083254 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068861 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.188728
Printed all double excitations greater than 0.066196
*******************************************************************************
--------------------------
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 0.0842727418 2.2931779553
2 0.7378317504 20.0774232426
3 0.7563526626 20.5814029006
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.236784808788485
@@ 5 2 -198.583225800173295
@@ 5 3 -198.564704887966570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5156 %
Double Excitation Contribution (+/-): 0.1166 % / 0.3678 %
||T1||/||T2|| : 14.3330
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 | | 0.987037 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.017598 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.017242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199515
Printed all double excitations greater than 0.013920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9397 %
Double Excitation Contribution (+/-): 1.3482 % / 1.7121 %
||T1||/||T2|| : 5.6282
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 | | 0.684419 |
| 3 7 | 1 1 | 129 | | 0.684480 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.074760 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.074765 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.066990 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.066995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4392 %
Double Excitation Contribution (+/-): 1.4555 % / 2.1053 %
||T1||/||T2|| : 5.2042
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 | | -0.692254 |
| 3 7 | 1 1 | 129 | | 0.692247 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.078325 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.078327 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.072092 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.072090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037740
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1284714916 3.4958871190
2 0.6670265303 18.1507151934
3 0.7838018806 21.3283341177
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.192586058939952
@@ 6 2 -198.654031020307855
@@ 6 3 -198.537255669972808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7456 %
Double Excitation Contribution : 9.2544 %
||T1||/||T2|| : 3.1314
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 | | 0.947380 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.251015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.190521
Printed all double excitations greater than 0.060842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5334 %
Double Excitation Contribution : 9.4666 %
||T1||/||T2|| : 3.0925
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 | | 0.941648 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.087850 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.222096 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.064158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190298
Printed all double excitations greater than 0.061536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8738 %
Double Excitation Contribution : 10.1262 %
||T1||/||T2|| : 2.9792
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 | | 0.932983 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.232679 |
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | -0.071476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.189604
Printed all double excitations greater than 0.063643
*******************************************************************************
--------------------------
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.***
3 8.72557041D-01 8.72693278D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.10390326
2 0.65690127
3 0.87255704
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00872693
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1038127091 2.8248875123
2 0.6559093402 17.8482010630
3 0.7739929410 21.0614192924
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.217244841512269
@@ 6 2 -198.665148210382881
@@ 6 3 -198.547064609615262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8372 %
Double Excitation Contribution (+/-): 0.3333 % / 1.8295 %
||T1||/||T2|| : 6.7258
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 | | 0.981871 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.104832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2541 %
Double Excitation Contribution (+/-): 1.5270 % / 2.2189 %
||T1||/||T2|| : 5.0691
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 | | 0.971925 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.109555 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.100865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5574 %
Double Excitation Contribution (+/-): 1.7835 % / 2.6591 %
||T1||/||T2|| : 4.6378
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 | | 0.969398 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.112389 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.120388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042155
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1284714916 3.4958871190
2 0.6670265303 18.1507151934
3 0.7838018806 21.3283341177
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.192586058939952
@@ 7 2 -198.654031020307826
@@ 7 3 -198.537255669972808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7456 %
Double Excitation Contribution : 9.2544 %
||T1||/||T2|| : 3.1314
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 | | 0.947380 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.251015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.190521
Printed all double excitations greater than 0.060842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5334 %
Double Excitation Contribution : 9.4666 %
||T1||/||T2|| : 3.0925
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 | | 0.941648 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.087850 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.222096 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.064158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.190298
Printed all double excitations greater than 0.061536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8738 %
Double Excitation Contribution : 10.1262 %
||T1||/||T2|| : 2.9792
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 | | 0.932983 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.232679 |
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | -0.071476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.189604
Printed all double excitations greater than 0.063643
*******************************************************************************
--------------------------
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.***
3 8.72557041D-01 8.72693278D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.10390326
2 0.65690127
3 0.87255704
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00872693
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1038127125 2.8248876066
2 0.6559093434 17.8482011501
3 0.7739928546 21.0614169434
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.217244838044735
@@ 7 2 -198.665148207182483
@@ 7 3 -198.547064695939184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8372 %
Double Excitation Contribution (+/-): 0.3333 % / 1.8295 %
||T1||/||T2|| : 6.7258
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 | | 0.981871 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.104832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197825
Printed all double excitations greater than 0.029413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2541 %
Double Excitation Contribution (+/-): 1.5270 % / 2.2189 %
||T1||/||T2|| : 5.0691
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 | | 0.971925 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.109555 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.100865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5573 %
Double Excitation Contribution (+/-): 1.7835 % / 2.6591 %
||T1||/||T2|| : 4.6378
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 | | 0.969398 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.112389 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.120388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042155
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7671622035 20.8755454700
2 0.7684055302 20.9093781117
3 0.9342300467 25.4216927414
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.553895347106760
@@ 8 2 -198.552652020364718
@@ 8 3 -198.386827503871842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0576 %
Double Excitation Contribution : 8.9424 %
||T1||/||T2|| : 3.1910
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 | | 0.673223 |
| 3 6 | 1 1 | 55 | | 0.672821 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.157555 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.157650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.190848
Printed all double excitations greater than 0.059808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2072 %
Double Excitation Contribution : 8.7928 %
||T1||/||T2|| : 3.2207
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 | | -0.673434 |
| 3 6 | 1 1 | 55 | | 0.673562 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.157718 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.157687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.191005
Printed all double excitations greater than 0.059305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6573 %
Double Excitation Contribution : 9.3427 %
||T1||/||T2|| : 3.1151
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 | | -0.667763 |
| 7 2 | 1 1 | 17 | | -0.668220 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.167129 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.167010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.190428
Printed all double excitations greater than 0.061132
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7563518311 20.5813802744
2 0.7685364980 20.9129419261
3 0.9238089135 25.1381192823
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.564705719462268
@@ 8 2 -198.552521052591544
@@ 8 3 -198.397248637062404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4393 %
Double Excitation Contribution (+/-): 1.4555 % / 2.1053 %
||T1||/||T2|| : 5.2042
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 | | 0.692260 |
| 3 6 | 1 1 | 55 | | 0.692241 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.078323 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.078326 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.072089 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.072091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0819 %
Double Excitation Contribution (+/-): 1.5994 % / 2.3187 %
||T1||/||T2|| : 4.9520
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 | | 0.691319 |
| 3 6 | 1 1 | 55 | | -0.691293 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.080922 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.080924 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.074571 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.074573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7445 %
Double Excitation Contribution (+/-): 1.7593 % / 2.4961 %
||T1||/||T2|| : 4.7433
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 | | 0.689410 |
| 7 2 | 1 1 | 17 | | 0.689409 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.079303 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.086909 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.079303 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.086909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.195698
Printed all double excitations greater than 0.041258
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 : -199.3210575505786721
Iter. 1: Coupled cluster CCSD energy : -199.2776547881072418
Iter. 2: Coupled cluster CCSD energy : -199.2907314650834110
Iter. 3: Coupled cluster CCSD energy : -199.3011860274411617
Iter. 4: Coupled cluster CCSD energy : -199.3022753217392449
Iter. 5: Coupled cluster CCSD energy : -199.3025081135824337
Iter. 6: Coupled cluster CCSD energy : -199.3025675086223316
Iter. 7: Coupled cluster CCSD energy : -199.3025585097652197
Iter. 8: Coupled cluster CCSD energy : -199.3025315805151081
Iter. 9: Coupled cluster CCSD energy : -199.3025256895602979
Iter. 10: Coupled cluster CCSD energy : -199.3025245297195340
Iter. 11: Coupled cluster CCSD energy : -199.3025232580752686
Iter. 12: Coupled cluster CCSD energy : -199.3025236452270406
Iter. 13: Coupled cluster CCSD energy : -199.3025234084586543
Iter. 14: Coupled cluster CCSD energy : -199.3025235071211796
Iter. 15: Coupled cluster CCSD energy : -199.3025235091709249
CCSD energy converged to within 0.10D-07 is -199.302523509171
Final 2-norm of the CC vector function: 3.90770292D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6900720290
Total RSTAR energy: -199.3210575506
Total CCSD energy: -199.3025235092
+--------------------------------------------+
! 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 0.2715301313 7.3887107269
2 0.2738462402 7.4517352553
3 0.6248390771 17.0027361953
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.030993377890070
@@ 1 2 -199.028677269015049
@@ 1 3 -198.677684432111761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1074 %
Double Excitation Contribution : 99.8926 %
||T1||/||T2|| : 0.0328
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 | | -0.015370 |
| 3 3 | 1 1 | 70 | | 0.015370 |
| 6 6 | 1 1 | 113 | | 0.014833 |
| 7 7 | 1 1 | 128 | | -0.014833 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.546594 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.546596 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.421962 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.421964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.006556
Printed all double excitations greater than 0.199893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1323 %
Double Excitation Contribution : 99.8677 %
||T1||/||T2|| : 0.0364
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 | | 0.015406 |
| 3 3 | 1 1 | 70 | | 0.015406 |
| 5 5 | 1 1 | 85 | | 0.014698 |
| 6 6 | 1 1 | 113 | | -0.015164 |
| 7 7 | 1 1 | 128 | | -0.015164 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.541036 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.541036 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.428744 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.428744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.007276
Printed all double excitations greater than 0.199868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9481 %
Double Excitation Contribution : 85.0519 %
||T1||/||T2|| : 0.4192
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 | | 0.182996 |
| 1 1 | 4 2 | 31 | | 0.127354 |
| 5 5 | 1 1 | 85 | | 0.287995 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.856523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.077326
Printed all double excitations greater than 0.184447
--------------------------
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 0.7932912502 21.5865529993
2 0.8074095033 21.9707302101
3 0.8315428976 22.6274332726
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.509232258982763
@@ 1 2 -198.495114005831311
@@ 1 3 -198.470980611609832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7643 %
Double Excitation Contribution (+/-): 0.3289 % / 1.9068 %
||T1||/||T2|| : 6.6128
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 | | 0.507203 |
| 3 3 | 1 1 | 70 | | 0.507203 |
| 5 5 | 1 1 | 85 | | 0.526893 |
| 6 6 | 1 1 | 113 | | 0.261157 |
| 7 7 | 1 1 | 128 | | 0.261157 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.033826 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.033826 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.062150 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.052588 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.052588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197752
Printed all double excitations greater than 0.029904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6436 %
Double Excitation Contribution (+/-): 0.3428 % / 2.0136 %
||T1||/||T2|| : 6.4372
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 | | 0.577928 |
| 2 2 | 1 1 | 55 | | 0.360953 |
| 3 3 | 1 1 | 70 | | 0.360953 |
| 5 5 | 1 1 | 85 | | -0.543518 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.079468 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.055458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.197630
Printed all double excitations greater than 0.030701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8619 %
Double Excitation Contribution (+/-): 0.3367 % / 1.8014 %
||T1||/||T2|| : 6.7653
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 | | 0.647543 |
| 3 3 | 1 1 | 70 | | -0.647543 |
| 6 6 | 1 1 | 113 | | 0.257577 |
| 7 7 | 1 1 | 128 | | -0.257577 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.029704 |
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.038683 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.029704 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.038683 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.063438 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.063438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029245
*******************************************************************************
--------------------------
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 0.0665778836 1.8116763693
2 0.6290452204 17.1171911774
3 0.7595258576 20.6677499279
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.235945625615443
@@ 2 2 -198.673478288783258
@@ 2 3 -198.542997651593708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2136 %
Double Excitation Contribution : 13.7864 %
||T1||/||T2|| : 2.5007
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 | | 0.922528 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.336893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.185703
Printed all double excitations greater than 0.074260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3518 %
Double Excitation Contribution : 86.6482 %
||T1||/||T2|| : 0.3925
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 | | -0.122200 |
| 5 6 | 1 1 | 81 | | 0.320683 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.887111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.073080
Printed all double excitations greater than 0.186170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4810 %
Double Excitation Contribution : 6.5190 %
||T1||/||T2|| : 3.7868
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 | | 0.817294 |
| 5 6 | 2 1 | 82 | | 0.510057 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.075530 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.138337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.193371
Printed all double excitations greater than 0.051065
*******************************************************************************
--------------------------
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 0.0382719002 1.0414313800
2 0.5590220057 15.2117625777
3 0.7266434587 19.7729743384
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.264251609001008
@@ 2 2 -198.743501503516740
@@ 2 3 -198.575880050468925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1327 %
Double Excitation Contribution (+/-): 0.1579 % / 2.7094 %
||T1||/||T2|| : 5.8203
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 | | 0.976931 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.141660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197112
Printed all double excitations greater than 0.033866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3807 %
Double Excitation Contribution (+/-): 2.8767 % / 69.7426 %
||T1||/||T2|| : 0.6140
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 | | -0.212605 |
| 1 2 | 4 1 | 34 | | -0.123270 |
| 5 6 | 1 1 | 81 | | 0.434372 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.798753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.104653
Printed all double excitations greater than 0.170434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7747 %
Double Excitation Contribution (+/-): 0.3319 % / 1.8934 %
||T1||/||T2|| : 6.6286
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 | | 0.804665 |
| 5 6 | 2 1 | 82 | | 0.560217 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.032001 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.057548 |
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.030259 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.039083 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.063956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197762
Printed all double excitations greater than 0.029835
*******************************************************************************
--------------------------
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 0.0665778836 1.8116763693
2 0.6290452204 17.1171911774
3 0.7595258576 20.6677499279
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.235945625615443
@@ 3 2 -198.673478288783258
@@ 3 3 -198.542997651593708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2136 %
Double Excitation Contribution : 13.7864 %
||T1||/||T2|| : 2.5007
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 | | 0.922528 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.336893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.185703
Printed all double excitations greater than 0.074260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3518 %
Double Excitation Contribution : 86.6482 %
||T1||/||T2|| : 0.3925
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 | | -0.122200 |
| 5 7 | 1 1 | 89 | | 0.320683 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.887111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.073080
Printed all double excitations greater than 0.186170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4810 %
Double Excitation Contribution : 6.5190 %
||T1||/||T2|| : 3.7868
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 | | 0.817294 |
| 5 7 | 2 1 | 90 | | 0.510057 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.075530 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.138337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.193371
Printed all double excitations greater than 0.051065
*******************************************************************************
--------------------------
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 0.0382719002 1.0414313800
2 0.5590220057 15.2117625777
3 0.7266434587 19.7729743384
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.264251609001008
@@ 3 2 -198.743501503516740
@@ 3 3 -198.575880050468925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1327 %
Double Excitation Contribution (+/-): 0.1579 % / 2.7094 %
||T1||/||T2|| : 5.8203
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 | | 0.976931 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.141660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197112
Printed all double excitations greater than 0.033866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3807 %
Double Excitation Contribution (+/-): 2.8767 % / 69.7426 %
||T1||/||T2|| : 0.6140
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 | | -0.212605 |
| 1 3 | 4 1 | 42 | | -0.123270 |
| 5 7 | 1 1 | 89 | | 0.434372 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.798753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.104653
Printed all double excitations greater than 0.170434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7747 %
Double Excitation Contribution (+/-): 0.3319 % / 1.8934 %
||T1||/||T2|| : 6.6286
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 | | 0.804665 |
| 5 7 | 2 1 | 90 | | 0.560217 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.032001 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.057548 |
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.030259 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.039083 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.063956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197762
Printed all double excitations greater than 0.029835
*******************************************************************************
--------------------------
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 0.2715294335 7.3886917390
2 0.7567180499 20.5913455936
3 0.8540032461 23.2386104455
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.030994075681633
@@ 4 2 -198.545805459302727
@@ 4 3 -198.448520263096157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0550 %
Double Excitation Contribution : 99.9450 %
||T1||/||T2|| : 0.0234
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 | | -0.010993 |
| 3 2 | 1 1 | 17 | | -0.010993 |
| 6 7 | 1 1 | 70 | | 0.010605 |
| 7 6 | 1 1 | 55 | | 0.010605 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.781936 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.603586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.004688
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2220 %
Double Excitation Contribution : 98.7780 %
||T1||/||T2|| : 0.1112
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 | | -0.067307 |
| 3 2 | 1 1 | 17 | | -0.067307 |
| 6 7 | 1 1 | 70 | | -0.037593 |
| 7 6 | 1 1 | 55 | | -0.037593 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.574139 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.752265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.022109
Printed all double excitations greater than 0.198774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7856 %
Double Excitation Contribution : 7.2144 %
||T1||/||T2|| : 3.5863
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 | | 0.649338 |
| 3 2 | 1 1 | 17 | | -0.649338 |
| 6 7 | 1 1 | 70 | | 0.199897 |
| 7 6 | 1 1 | 55 | | -0.199897 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.070103 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.070103 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.130942 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.130942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.192651
Printed all double excitations greater than 0.053719
*******************************************************************************
--------------------------
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 0.2682640919 7.2998372743
2 0.6747942176 18.3620847178
3 0.8315402819 22.6273620958
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.034259417276672
@@ 4 2 -198.627729291571001
@@ 4 3 -198.470983227308068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2095 %
Double Excitation Contribution (+/-): 0.0742 % / 99.7163 %
||T1||/||T2|| : 0.0458
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 | | -0.020478 |
| 3 2 | 1 1 | 17 | | 0.020478 |
| 6 7 | 1 1 | 70 | | 0.021497 |
| 7 6 | 1 1 | 55 | | -0.021497 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.798279 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.579538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.009155
Printed all double excitations greater than 0.199790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8394 %
Double Excitation Contribution (+/-): 0.1005 % / 98.0601 %
||T1||/||T2|| : 0.1369
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 | | -0.080602 |
| 3 2 | 1 1 | 17 | | 0.080602 |
| 6 7 | 1 1 | 70 | | -0.046915 |
| 7 6 | 1 1 | 55 | | 0.046915 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.548405 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.767721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.027125
Printed all double excitations greater than 0.198152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8615 %
Double Excitation Contribution (+/-): 0.3368 % / 1.8016 %
||T1||/||T2|| : 6.7648
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 | | 0.647545 |
| 3 2 | 1 1 | 17 | | 0.647545 |
| 6 7 | 1 1 | 70 | | 0.257568 |
| 7 6 | 1 1 | 55 | | 0.257568 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.029727 |
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.038711 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.029727 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.038711 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.063426 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.063426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029247
*******************************************************************************
--------------------------
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 0.4475048586 12.1772266440
2 0.7479867639 20.3537552156
3 0.7861424381 21.3920239260
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.855018650541808
@@ 5 2 -198.554536745300794
@@ 5 3 -198.516381071105485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9998 %
Double Excitation Contribution : 7.0002 %
||T1||/||T2|| : 3.6449
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 | | 0.214580 |
| 3 7 | 1 1 | 129 | | 0.214580 |
| 5 1 | 1 2 | 29 | | 0.893678 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.079750 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.071308 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.095820 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.104290 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.104290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192873
Printed all double excitations greater than 0.052916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4509 %
Double Excitation Contribution : 97.5491 %
||T1||/||T2|| : 0.1585
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 | | 0.103962 |
| 3 7 | 1 1 | 129 | | -0.103962 |
| 6 2 | 1 1 | 57 | | 0.035164 |
| 7 3 | 1 1 | 72 | | -0.035164 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.664274 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.664274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.031311
Printed all double excitations greater than 0.197534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1707 %
Double Excitation Contribution : 91.8293 %
||T1||/||T2|| : 0.2983
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 | | 0.257208 |
| 5 1 | 1 2 | 29 | | 0.103637 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.629899 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.629899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.057169
Printed all double excitations greater than 0.191655
*******************************************************************************
--------------------------
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 0.0622260616 1.6932572704
2 0.2791618592 7.5963806068
3 0.2801658321 7.6237001008
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.240297447557680
@@ 5 2 -199.023361649994627
@@ 5 3 -199.022357677034563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5103 %
Double Excitation Contribution (+/-): 0.1053 % / 0.3844 %
||T1||/||T2|| : 14.2554
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 | | 0.986919 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003089 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008073 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007636 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009329 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008294 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004425 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005366 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005662 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007698 |
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.002838 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009553 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010562 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005160 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003425 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004180 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004180 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006528 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009422 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011156 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004925 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004874 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004920 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003223 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003735 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007698 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007159 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003151 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003506 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003735 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003686 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003197 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002884 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.002922 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003287 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004146 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.002922 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003287 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004146 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003780 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006446 |
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.002830 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004304 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.002811 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003780 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006446 |
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.002830 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005162 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003136 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004224 |
| 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003082 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003128 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004049 |
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.002869 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003356 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005162 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003136 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004224 |
| 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003082 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003128 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004049 |
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.002869 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003356 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003463 |
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.002929 |
| 1 5 5 5 | 2 2 1 1 | 88 86 | (-) 12243 | -0.002998 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003496 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003848 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005345 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003717 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004923 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003792 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005042 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003421 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003448 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003153 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003983 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003812 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003758 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006670 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003848 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005345 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003717 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004923 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003792 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005042 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003421 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003448 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003153 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003983 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003758 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006670 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003812 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006720 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003347 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004323 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003445 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008070 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003909 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003210 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.002987 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.003948 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003867 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006720 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003347 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004323 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003445 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008070 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003909 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003210 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.002987 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.003948 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.002799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2465 %
Double Excitation Contribution (+/-): 0.0718 % / 99.6816 %
||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 | | 0.027874 |
| 3 7 | 1 1 | 129 | | -0.027874 |
| 6 2 | 1 1 | 57 | | -0.017044 |
| 7 3 | 1 1 | 72 | | 0.017044 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.698003 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.009931
Printed all double excitations greater than 0.199753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3242 %
Double Excitation Contribution (+/-): 0.0710 % / 99.6049 %
||T1||/||T2|| : 0.0570
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 | | -0.028064 |
| 3 7 | 1 1 | 129 | | -0.028064 |
| 5 1 | 1 2 | 29 | | -0.024884 |
| 6 2 | 1 1 | 57 | | 0.017044 |
| 7 3 | 1 1 | 72 | | 0.017044 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.697696 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.011387
Printed all double excitations greater than 0.199676
*******************************************************************************
--------------------------
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 0.1051038208 2.8600204485
2 0.5889909536 16.0272591333
3 0.7123510831 19.3840590141
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.197419688416517
@@ 6 2 -198.713532555617718
@@ 6 3 -198.590172426091726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7299 %
Double Excitation Contribution : 19.2701 %
||T1||/||T2|| : 2.0468
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 | | 0.892955 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.408361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.179700
Printed all double excitations greater than 0.087795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1084 %
Double Excitation Contribution : 80.8916 %
||T1||/||T2|| : 0.4860
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 | | -0.128463 |
| 5 2 | 1 1 | 31 | | 0.400884 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.853408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.087426
Printed all double excitations greater than 0.179879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1313 %
Double Excitation Contribution : 6.8687 %
||T1||/||T2|| : 3.6822
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 | | 0.942282 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.159951 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.070056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.193009
Printed all double excitations greater than 0.052416
*******************************************************************************
--------------------------
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 0.0915214119 2.4904243013
2 0.5104168925 13.8891501681
3 0.6931642092 18.8619576164
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.211002097320659
@@ 6 2 -198.792106616706945
@@ 6 3 -198.609359299998346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9585 %
Double Excitation Contribution (+/-): 0.1288 % / 3.9127 %
||T1||/||T2|| : 4.8727
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 | | 0.971554 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.179566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7186 %
Double Excitation Contribution (+/-): 1.9692 % / 60.3123 %
||T1||/||T2|| : 0.7782
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 | | -0.217717 |
| 1 6 | 4 1 | 85 | | -0.125470 |
| 5 2 | 1 1 | 31 | | 0.541002 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.738993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.122831
Printed all double excitations greater than 0.157837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8232 %
Double Excitation Contribution (+/-): 0.4447 % / 1.7321 %
||T1||/||T2|| : 6.7037
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 | | 0.948122 |
| 5 2 | 2 1 | 32 | | 0.248698 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.078018 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045735 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.041913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029508
*******************************************************************************
--------------------------
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 0.1051038208 2.8600204485
2 0.5889909536 16.0272591333
3 0.7123510831 19.3840590141
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.197419688416517
@@ 7 2 -198.713532555617718
@@ 7 3 -198.590172426091726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.7299 %
Double Excitation Contribution : 19.2701 %
||T1||/||T2|| : 2.0468
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 | | 0.892955 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.408361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.179700
Printed all double excitations greater than 0.087795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1084 %
Double Excitation Contribution : 80.8916 %
||T1||/||T2|| : 0.4860
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 | | -0.128463 |
| 5 3 | 1 1 | 39 | | 0.400884 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.853408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.087426
Printed all double excitations greater than 0.179879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1313 %
Double Excitation Contribution : 6.8687 %
||T1||/||T2|| : 3.6822
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 | | 0.942282 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.159951 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.070056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.193009
Printed all double excitations greater than 0.052416
*******************************************************************************
--------------------------
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 0.0915214119 2.4904243014
2 0.5104168925 13.8891501683
3 0.6931642092 18.8619576167
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.211002097317134
@@ 7 2 -198.792106616699243
@@ 7 3 -198.609359299988483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9585 %
Double Excitation Contribution (+/-): 0.1288 % / 3.9127 %
||T1||/||T2|| : 4.8727
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 | | 0.971554 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.179566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.7186 %
Double Excitation Contribution (+/-): 1.9692 % / 60.3123 %
||T1||/||T2|| : 0.7782
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 | | -0.217717 |
| 1 7 | 4 1 | 93 | | -0.125470 |
| 5 3 | 1 1 | 39 | | 0.541002 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.738993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.122831
Printed all double excitations greater than 0.157837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8232 %
Double Excitation Contribution (+/-): 0.4447 % / 1.7321 %
||T1||/||T2|| : 6.7037
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 | | 0.948122 |
| 5 3 | 2 1 | 40 | | 0.248698 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.078018 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045735 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.041913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029508
*******************************************************************************
--------------------------
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 0.2776699196 7.5557828667
2 0.7479867211 20.3537540530
3 0.8084211545 21.9982586396
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.024853589537059
@@ 8 2 -198.554536788027093
@@ 8 3 -198.494102354634123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0620 %
Double Excitation Contribution : 99.9380 %
||T1||/||T2|| : 0.0249
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 | | 0.013952 |
| 3 6 | 1 1 | 55 | | -0.013952 |
| 6 3 | 1 1 | 32 | | -0.008628 |
| 7 2 | 1 1 | 17 | | 0.008628 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698859 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.004982
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4512 %
Double Excitation Contribution : 97.5488 %
||T1||/||T2|| : 0.1585
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 | | 0.103968 |
| 3 6 | 1 1 | 55 | | 0.103968 |
| 6 3 | 1 1 | 32 | | 0.035166 |
| 7 2 | 1 1 | 17 | | 0.035166 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.664273 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.664273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.031312
Printed all double excitations greater than 0.197534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9011 %
Double Excitation Contribution : 7.0989 %
||T1||/||T2|| : 3.6176
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 | | 0.672449 |
| 3 6 | 1 1 | 55 | | 0.672449 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.121187 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.121187 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | 15508 | 0.055574 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | 29892 | 0.055574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192770
Printed all double excitations greater than 0.053287
*******************************************************************************
--------------------------
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 0.2791619702 7.5963836285
2 0.6641050234 18.0712169467
3 0.7908832659 21.5210284126
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.023361538950553
@@ 8 2 -198.638418485798951
@@ 8 3 -198.511640243309671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2465 %
Double Excitation Contribution (+/-): 0.0718 % / 99.6817 %
||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 7 | 1 1 | 70 | | -0.027873 |
| 3 6 | 1 1 | 55 | | -0.027873 |
| 6 3 | 1 1 | 32 | | 0.017043 |
| 7 2 | 1 1 | 17 | | 0.017043 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698002 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.009931
Printed all double excitations greater than 0.199753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1678 %
Double Excitation Contribution (+/-): 0.1031 % / 97.7291 %
||T1||/||T2|| : 0.1489
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 | | -0.091519 |
| 3 6 | 1 1 | 55 | | 0.091519 |
| 6 3 | 1 1 | 32 | | -0.044084 |
| 7 2 | 1 1 | 17 | | 0.044084 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.665424 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.665424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.029447
Printed all double excitations greater than 0.197820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0364 %
Double Excitation Contribution (+/-): 0.4041 % / 1.5595 %
||T1||/||T2|| : 7.0659
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 | | 0.682298 |
| 3 6 | 1 1 | 55 | | 0.682298 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.059827 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.059827 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.033919 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (-) 15508 | 0.028041 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.033919 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (-) 29892 | 0.028041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028026
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 : -199.3025235091709249
Iter. 1: Coupled cluster CC3 energy : -199.3353346051392521
Iter. 2: Coupled cluster CC3 energy : -199.3312849049705449
Iter. 3: Coupled cluster CC3 energy : -199.3356662253170555
Iter. 4: Coupled cluster CC3 energy : -199.3361673096491984
Iter. 5: Coupled cluster CC3 energy : -199.3361139742522710
Iter. 6: Coupled cluster CC3 energy : -199.3361628705265218
Iter. 7: Coupled cluster CC3 energy : -199.3361483068423183
Iter. 8: Coupled cluster CC3 energy : -199.3361395481425120
Iter. 9: Coupled cluster CC3 energy : -199.3361453250817874
Iter. 10: Coupled cluster CC3 energy : -199.3361431527014531
Iter. 11: Coupled cluster CC3 energy : -199.3361456709345134
Iter. 12: Coupled cluster CC3 energy : -199.3361457663765748
Iter. 13: Coupled cluster CC3 energy : -199.3361462428837285
Iter. 14: Coupled cluster CC3 energy : -199.3361454565637985
Iter. 15: Coupled cluster CC3 energy : -199.3361456358684052
Iter. 16: Coupled cluster CC3 energy : -199.3361457696545926
Iter. 17: Coupled cluster CC3 energy : -199.3361458359120206
Iter. 18: Coupled cluster CC3 energy : -199.3361458324272064
CC3 energy converged to within 0.10D-07 is -199.336145832427
Final 2-norm of the CC vector function: 1.16940027D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6900720290
Total RSTAR energy: -199.3025235092
Total CC3 energy: -199.3361458324
+--------------------------------------------+
! 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= 0.624839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1258222916 3.4237987181
2 0.1298920492 3.5345424579
3 0.4973950344 13.5348073847
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.210323540856052
@@ 1 2 -199.206253783179335
@@ 1 3 -198.838750798044003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0561 %
Double Excitation Contribution : 99.9439 %
||T1||/||T2|| : 0.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.009942 |
| 3 3 | 1 1 | 70 | | 0.009942 |
| 6 6 | 1 1 | 113 | | 0.010542 |
| 6 6 | 5 1 | 117 | | -0.004894 |
| 7 7 | 1 1 | 128 | | -0.010542 |
| 7 7 | 5 1 | 132 | | 0.004894 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.561957 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.561957 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.401405 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.401405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.004737
Printed all double excitations greater than 0.199944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0724 %
Double Excitation Contribution : 99.9276 %
||T1||/||T2|| : 0.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.010198 |
| 3 3 | 1 1 | 70 | | 0.010198 |
| 5 5 | 1 1 | 85 | | 0.011471 |
| 6 6 | 1 1 | 113 | | -0.010803 |
| 7 7 | 1 1 | 128 | | -0.010803 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.548690 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.548690 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.418886 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.418886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.005382
Printed all double excitations greater than 0.199928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3981 %
Double Excitation Contribution : 92.6019 %
||T1||/||T2|| : 0.2826
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 | | 0.122144 |
| 1 1 | 4 2 | 31 | | 0.097881 |
| 5 5 | 1 1 | 85 | | 0.205125 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.192745 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.192745 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.780439 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.282799 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.282799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.054399
Printed all double excitations greater than 0.192460
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= 0.497395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129527 3.524616
2 0.133495 3.632591
3 0.502512 13.674044
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= 0.502512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129383 3.520683
2 0.133357 3.628823
3 0.502315 13.668678
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= 0.502315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129388 3.520831
2 0.133362 3.628968
3 0.502321 13.668850
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.833824806863618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0575 %
Double Excitation Contribution : 99.9425 %
||T1||/||T2|| : 0.0240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.010118 |
| 3 3 | 1 1 | 70 | | 0.010118 |
| 6 6 | 1 1 | 113 | | 0.010688 |
| 6 6 | 5 1 | 117 | | -0.004891 |
| 7 7 | 1 1 | 128 | | -0.010688 |
| 7 7 | 5 1 | 132 | | 0.004891 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.560860 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.560860 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.402744 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.402744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.004794
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0738 %
Double Excitation Contribution : 99.9262 %
||T1||/||T2|| : 0.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.010376 |
| 3 3 | 1 1 | 70 | | 0.010376 |
| 5 5 | 1 1 | 85 | | 0.011481 |
| 6 6 | 1 1 | 113 | | -0.010950 |
| 7 7 | 1 1 | 128 | | -0.010950 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.548065 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.548065 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.419537 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.419537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.005435
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6175 %
Double Excitation Contribution : 92.3825 %
||T1||/||T2|| : 0.2872
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 | | 0.124951 |
| 1 1 | 4 2 | 31 | | 0.099499 |
| 5 5 | 1 1 | 85 | | 0.207492 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.789217 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.272936 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.272936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9167
Printed all single excitations greater than 0.055200
Printed all double excitations greater than 0.192232
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= 0.133362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139012 3.782711
2 0.142759 3.884660
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= 0.142759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138785 3.776532
2 0.142537 3.878635
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= 0.142537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138790 3.776676
2 0.142542 3.878775
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.193603457030179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0609 %
Double Excitation Contribution : 99.9391 %
||T1||/||T2|| : 0.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.010546 |
| 3 3 | 1 1 | 70 | | 0.010546 |
| 6 6 | 1 1 | 113 | | 0.011048 |
| 7 7 | 1 1 | 128 | | -0.011048 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.558366 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.558366 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.405753 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.405753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.004935
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0774 %
Double Excitation Contribution : 99.9226 %
||T1||/||T2|| : 0.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.010809 |
| 3 3 | 1 1 | 70 | | 0.010809 |
| 5 5 | 1 1 | 85 | | 0.011558 |
| 6 6 | 1 1 | 113 | | -0.011283 |
| 7 7 | 1 1 | 128 | | -0.011283 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.546623 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.546623 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.421031 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.421031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.005565
Printed all double excitations greater than 0.199923
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138879 3.779100
Converged root to diff. -0.000089 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.197266451653093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0609 %
Double Excitation Contribution : 99.9391 %
||T1||/||T2|| : 0.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.010546 |
| 3 3 | 1 1 | 70 | | 0.010546 |
| 6 6 | 1 1 | 113 | | 0.011048 |
| 7 7 | 1 1 | 128 | | -0.011048 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.558366 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.558366 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.405753 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.405753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.004935
Printed all double excitations greater than 0.199939
--------------------------
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= 0.831543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7833151029 21.3150882223
2 0.7922739843 21.5588717876
3 0.8052027318 21.9106809030
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.552830729532957
@@ 1 2 -198.543871848080727
@@ 1 3 -198.530943100588019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3027 %
Double Excitation Contribution (+/-): 12.9308 % / 25.7666 %
||T1||/||T2|| : 1.2586
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 | | -0.174119 |
| 2 2 | 1 1 | 55 | | 0.264965 |
| 3 3 | 1 1 | 70 | | 0.264965 |
| 5 5 | 1 1 | 85 | | 0.624101 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.245700 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.217299 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.245700 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.217299 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.238110 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.238110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.156592
Printed all double excitations greater than 0.124414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6280 %
Double Excitation Contribution (+/-): 2.2384 % / 10.1337 %
||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 | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.536612 |
| 3 3 | 1 1 | 70 | | 0.536612 |
| 5 5 | 1 1 | 85 | | 0.361295 |
| 6 6 | 1 1 | 113 | | 0.266884 |
| 7 7 | 1 1 | 128 | | 0.266884 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.073581 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.093312 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.129091 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.073581 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.093312 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.129091 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.124819 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.124819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.187220
Printed all double excitations greater than 0.070348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3399 %
Double Excitation Contribution (+/-): 1.1424 % / 4.5178 %
||T1||/||T2|| : 4.0826
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 | | 0.605625 |
| 2 2 | 1 1 | 55 | | 0.309787 |
| 3 3 | 1 1 | 70 | | 0.309787 |
| 5 5 | 1 1 | 85 | | -0.563064 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.060062 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.060062 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.109538 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.072941 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.065452 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.065452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.194257
Printed all double excitations greater than 0.047582
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= 0.805203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.783997 21.333650
2 0.792580 21.567200
3 0.805400 21.916047
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= 0.805400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.783993 21.333528
2 0.792579 21.567159
3 0.805399 21.916024
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.530746747215858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.0558 %
Double Excitation Contribution (+/-): 11.6636 % / 23.2806 %
||T1||/||T2|| : 1.3644
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 | | -0.178122 |
| 2 2 | 1 1 | 55 | | 0.283322 |
| 3 3 | 1 1 | 70 | | 0.283322 |
| 5 5 | 1 1 | 85 | | 0.631975 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.232998 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.204246 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.232998 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.204246 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.224398 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.224398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.161314
Printed all double excitations greater than 0.118227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4141 %
Double Excitation Contribution (+/-): 2.6009 % / 10.9850 %
||T1||/||T2|| : 2.5220
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 | | 0.539550 |
| 3 3 | 1 1 | 70 | | 0.539550 |
| 5 5 | 1 1 | 85 | | 0.335787 |
| 6 6 | 1 1 | 113 | | 0.268136 |
| 7 7 | 1 1 | 128 | | 0.268136 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.102041 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.137072 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.102041 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.137072 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.133318 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.133318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.185918
Printed all double excitations greater than 0.073718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1669 %
Double Excitation Contribution (+/-): 1.1987 % / 4.6344 %
||T1||/||T2|| : 4.0179
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 | | 0.606401 |
| 2 2 | 1 1 | 55 | | 0.306647 |
| 3 3 | 1 1 | 70 | | 0.306647 |
| 5 5 | 1 1 | 85 | | -0.564961 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.062448 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.062448 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.109720 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.072994 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.068233 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.068233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.194079
Printed all double excitations greater than 0.048304
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= 0.792579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.784310 21.342148
2 0.792734 21.571394
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= 0.792734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.784307 21.342068
2 0.792733 21.571369
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.543412566062017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.8374 %
Double Excitation Contribution (+/-): 11.0541 % / 22.1085 %
||T1||/||T2|| : 1.4197
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 | | -0.179614 |
| 2 2 | 1 1 | 55 | | 0.292198 |
| 3 3 | 1 1 | 70 | | 0.292198 |
| 5 5 | 1 1 | 85 | | 0.635122 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.226644 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.197807 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.226644 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.197807 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.217634 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.217634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.163508
Printed all double excitations greater than 0.115174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7517 %
Double Excitation Contribution (+/-): 2.8049 % / 11.4434 %
||T1||/||T2|| : 2.4532
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 | | 0.540838 |
| 3 3 | 1 1 | 70 | | 0.540838 |
| 5 5 | 1 1 | 85 | | 0.322184 |
| 6 6 | 1 1 | 113 | | 0.268587 |
| 7 7 | 1 1 | 128 | | 0.268587 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.106643 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.141113 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.106643 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.141113 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.137673 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.137673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.185204
Printed all double excitations greater than 0.075494
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.784307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.784507 21.347525
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.784507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.784505 21.347469
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.551640768898636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0010 %
Double Excitation Contribution (+/-): 10.6638 % / 21.3352 %
||T1||/||T2|| : 1.4578
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 | | -0.180794 |
| 2 2 | 1 1 | 55 | | 0.297894 |
| 3 3 | 1 1 | 70 | | 0.297894 |
| 5 5 | 1 1 | 85 | | 0.637077 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.222473 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.193432 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.222473 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.193432 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.213053 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.213053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.164925
Printed all double excitations greater than 0.113135
*******************************************************************************
--------------------------
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= 0.759526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0552477209 1.5033669594
2 0.4922523994 13.3948691689
3 0.7545123570 20.5313256386
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.280898111554563
@@ 2 2 -198.843893433007395
@@ 2 3 -198.581633475385274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7061 %
Double Excitation Contribution : 22.2939 %
||T1||/||T2|| : 1.8670
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 | | 0.875820 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.442107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.176302
Printed all double excitations greater than 0.094433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0502 %
Double Excitation Contribution : 81.9498 %
||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 | | -0.086475 |
| 5 6 | 1 1 | 81 | | 0.405743 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.866022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.084971
Printed all double excitations greater than 0.181052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2971 %
Double Excitation Contribution : 13.7029 %
||T1||/||T2|| : 2.5095
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 | | 0.824457 |
| 5 6 | 2 1 | 82 | | 0.419515 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.168755 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.227605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.185792
Printed all double excitations greater than 0.074035
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= 0.754512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055283 1.504340
2 0.492435 13.399845
3 0.754522 20.531584
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.581623995086289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7181 %
Double Excitation Contribution : 22.2819 %
||T1||/||T2|| : 1.8676
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 | | 0.875889 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.441976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.176316
Printed all double excitations greater than 0.094407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0448 %
Double Excitation Contribution : 81.9552 %
||T1||/||T2|| : 0.4692
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 | | -0.086511 |
| 5 6 | 1 1 | 81 | | 0.405663 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.866036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.084958
Printed all double excitations greater than 0.181058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3132 %
Double Excitation Contribution : 13.6868 %
||T1||/||T2|| : 2.5112
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 | | 0.824542 |
| 5 6 | 2 1 | 82 | | 0.419539 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.168639 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.227417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.185810
Printed all double excitations greater than 0.073991
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= 0.492435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056992 1.550836
2 0.501283 13.640616
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= 0.501283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056937 1.549329
2 0.501008 13.633124
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= 0.501008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056938 1.549375
2 0.501017 13.633363
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.835128963541479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2791 %
Double Excitation Contribution : 21.7209 %
||T1||/||T2|| : 1.8984
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 | | 0.879074 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.435839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.176951
Printed all double excitations greater than 0.093211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8071 %
Double Excitation Contribution : 82.1929 %
||T1||/||T2|| : 0.4655
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 | | -0.088668 |
| 5 6 | 1 1 | 81 | | 0.401849 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.866441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.084397
Printed all double excitations greater than 0.181321
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.056938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059452 1.617774
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.059452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059439 1.617429
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.276706391293260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0573 %
Double Excitation Contribution : 20.9427 %
||T1||/||T2|| : 1.9429
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 | | 0.883471 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.427177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.177828
Printed all double excitations greater than 0.091526
*******************************************************************************
--------------------------
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= 0.726643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0346330437 0.9424130580
2 0.4150335428 11.2936371922
3 0.7197191361 19.5845539358
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.301512788743366
@@ 2 2 -198.921112289663455
@@ 2 3 -198.616426696324368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1678 %
Double Excitation Contribution (+/-): 0.1543 % / 4.6779 %
||T1||/||T2|| : 4.4379
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 | | 0.967099 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.195920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195108
Printed all double excitations greater than 0.043964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4597 %
Double Excitation Contribution (+/-): 2.7528 % / 62.7876 %
||T1||/||T2|| : 0.7251
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 | | -0.146147 |
| 5 6 | 1 1 | 81 | | 0.547960 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.763160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.117405
Printed all double excitations greater than 0.161914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3642 %
Double Excitation Contribution (+/-): 0.3850 % / 4.2508 %
||T1||/||T2|| : 4.5356
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 | | 0.801132 |
| 5 6 | 2 1 | 82 | | 0.543457 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.126263 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.072297 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.088546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195309
Printed all double excitations greater than 0.043062
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= 0.719719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.034670 0.943410
2 0.415303 11.300976
3 0.719731 19.584879
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.616414768502153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1722 %
Double Excitation Contribution (+/-): 0.1543 % / 4.6735 %
||T1||/||T2|| : 4.4400
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 | | 0.967122 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.195817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195113
Printed all double excitations greater than 0.043944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4530 %
Double Excitation Contribution (+/-): 2.7533 % / 62.7937 %
||T1||/||T2|| : 0.7250
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 | | -0.146261 |
| 5 6 | 1 1 | 81 | | 0.547849 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.763170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.117393
Printed all double excitations greater than 0.161922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3676 %
Double Excitation Contribution (+/-): 0.3846 % / 4.2478 %
||T1||/||T2|| : 4.5373
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 | | 0.801173 |
| 5 6 | 2 1 | 82 | | 0.543430 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.126221 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.072273 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.088497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043046
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= 0.415303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036132 0.983192
2 0.426063 11.593760
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= 0.426063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036085 0.981910
2 0.425716 11.584310
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= 0.425716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036085 0.981933
2 0.425726 11.584601
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.910419558273475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3370 %
Double Excitation Contribution (+/-): 0.1539 % / 4.5091 %
||T1||/||T2|| : 4.5216
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 | | 0.967995 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.191915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195281
Printed all double excitations greater than 0.043188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1678 %
Double Excitation Contribution (+/-): 2.7681 % / 63.0641 %
||T1||/||T2|| : 0.7204
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 | | -0.151055 |
| 5 6 | 1 1 | 81 | | 0.543023 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.763824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.116906
Printed all double excitations greater than 0.162274
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.036085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037736 1.026848
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.037736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037735 1.026822
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.298410802269956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5066 %
Double Excitation Contribution (+/-): 0.1536 % / 4.3399 %
||T1||/||T2|| : 4.6103
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 | | 0.968889 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.187806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042395
*******************************************************************************
--------------------------
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= 0.759526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0552477209 1.5033669594
2 0.4922523994 13.3948691689
3 0.7545123570 20.5313256386
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.280898111554563
@@ 3 2 -198.843893433007366
@@ 3 3 -198.581633475385274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7061 %
Double Excitation Contribution : 22.2939 %
||T1||/||T2|| : 1.8670
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 | | 0.875820 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.442107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.176302
Printed all double excitations greater than 0.094433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0502 %
Double Excitation Contribution : 81.9498 %
||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 | | -0.086475 |
| 5 7 | 1 1 | 89 | | 0.405743 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.866022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.084971
Printed all double excitations greater than 0.181052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2971 %
Double Excitation Contribution : 13.7029 %
||T1||/||T2|| : 2.5095
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 | | 0.824457 |
| 5 7 | 2 1 | 90 | | 0.419515 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.168755 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.227605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.185792
Printed all double excitations greater than 0.074035
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= 0.754512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055283 1.504340
2 0.492435 13.399845
3 0.754522 20.531584
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.581623995086261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7181 %
Double Excitation Contribution : 22.2819 %
||T1||/||T2|| : 1.8676
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 | | 0.875889 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.441976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.176316
Printed all double excitations greater than 0.094407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0448 %
Double Excitation Contribution : 81.9552 %
||T1||/||T2|| : 0.4692
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 | | -0.086511 |
| 5 7 | 1 1 | 89 | | 0.405663 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.866036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.084958
Printed all double excitations greater than 0.181058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3132 %
Double Excitation Contribution : 13.6868 %
||T1||/||T2|| : 2.5112
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 | | 0.824542 |
| 5 7 | 2 1 | 90 | | 0.419539 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.168639 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.227417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.185810
Printed all double excitations greater than 0.073991
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= 0.492435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056992 1.550836
2 0.501283 13.640616
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= 0.501283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056937 1.549329
2 0.501008 13.633124
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= 0.501008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056938 1.549375
2 0.501017 13.633363
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.835128963541450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.2791 %
Double Excitation Contribution : 21.7209 %
||T1||/||T2|| : 1.8984
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 | | 0.879074 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.435839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.176951
Printed all double excitations greater than 0.093211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8071 %
Double Excitation Contribution : 82.1929 %
||T1||/||T2|| : 0.4655
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 | | -0.088668 |
| 5 7 | 1 1 | 89 | | 0.401849 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.866441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.084397
Printed all double excitations greater than 0.181321
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.056938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059452 1.617774
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.059452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059439 1.617429
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.276706391293231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0573 %
Double Excitation Contribution : 20.9427 %
||T1||/||T2|| : 1.9429
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 | | 0.883471 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.427177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.177828
Printed all double excitations greater than 0.091526
*******************************************************************************
--------------------------
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= 0.726643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0346330437 0.9424130580
2 0.4150335428 11.2936371922
3 0.7197191361 19.5845539358
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.301512788743366
@@ 3 2 -198.921112289663427
@@ 3 3 -198.616426696324368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1678 %
Double Excitation Contribution (+/-): 0.1543 % / 4.6779 %
||T1||/||T2|| : 4.4379
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 | | 0.967099 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.195920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195108
Printed all double excitations greater than 0.043964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4597 %
Double Excitation Contribution (+/-): 2.7528 % / 62.7876 %
||T1||/||T2|| : 0.7251
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 | | -0.146147 |
| 5 7 | 1 1 | 89 | | 0.547960 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.763160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.117405
Printed all double excitations greater than 0.161914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3642 %
Double Excitation Contribution (+/-): 0.3850 % / 4.2508 %
||T1||/||T2|| : 4.5356
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 | | 0.801132 |
| 5 7 | 2 1 | 90 | | 0.543457 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.126263 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.072297 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.088546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195309
Printed all double excitations greater than 0.043062
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= 0.719719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.034670 0.943410
2 0.415303 11.300976
3 0.719731 19.584879
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.616414768502153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1722 %
Double Excitation Contribution (+/-): 0.1543 % / 4.6735 %
||T1||/||T2|| : 4.4400
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 | | 0.967122 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.195817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195113
Printed all double excitations greater than 0.043944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4530 %
Double Excitation Contribution (+/-): 2.7533 % / 62.7937 %
||T1||/||T2|| : 0.7250
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 | | -0.146261 |
| 5 7 | 1 1 | 89 | | 0.547849 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.763170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.117393
Printed all double excitations greater than 0.161922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3676 %
Double Excitation Contribution (+/-): 0.3846 % / 4.2478 %
||T1||/||T2|| : 4.5373
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 | | 0.801173 |
| 5 7 | 2 1 | 90 | | 0.543430 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.126221 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.072273 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.088497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043046
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= 0.415303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036132 0.983192
2 0.426063 11.593760
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= 0.426063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036085 0.981910
2 0.425716 11.584310
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= 0.425716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036085 0.981933
2 0.425726 11.584601
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.910419558273475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3370 %
Double Excitation Contribution (+/-): 0.1539 % / 4.5091 %
||T1||/||T2|| : 4.5216
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 | | 0.967995 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.191915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.195281
Printed all double excitations greater than 0.043188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1678 %
Double Excitation Contribution (+/-): 2.7681 % / 63.0641 %
||T1||/||T2|| : 0.7204
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 | | -0.151055 |
| 5 7 | 1 1 | 89 | | 0.543023 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.763824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.116906
Printed all double excitations greater than 0.162274
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.036085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037736 1.026848
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.037736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037735 1.026822
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.298410802269956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5066 %
Double Excitation Contribution (+/-): 0.1536 % / 4.3399 %
||T1||/||T2|| : 4.6103
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 | | 0.968889 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.187806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042395
*******************************************************************************
--------------------------
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
3 8.47868208D-01 3.78362111D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.11854355
2 0.49063119
3 0.84786821
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00378362
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.854003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1185435511 3.2257341144
2 0.4906322392 13.3507823680
3 0.7994537168 21.7542422447
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.217602281334365
@@ 4 2 -198.845513593177571
@@ 4 3 -198.536692115671514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0272 %
Double Excitation Contribution : 99.9728 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.006841 |
| 3 2 | 1 1 | 17 | | -0.006841 |
| 6 7 | 1 1 | 70 | | 0.007303 |
| 6 7 | 5 1 | 74 | | -0.003503 |
| 7 6 | 1 1 | 55 | | 0.007303 |
| 7 6 | 5 1 | 59 | | -0.003503 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.807267 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.569623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.003298
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0637 %
Double Excitation Contribution : 99.9363 %
||T1||/||T2|| : 0.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.014047 |
| 3 2 | 1 1 | 17 | | -0.014047 |
| 6 7 | 1 1 | 70 | | -0.007913 |
| 7 6 | 1 1 | 55 | | -0.007913 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.563253 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.798833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.005047
Printed all double excitations greater than 0.199936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1626 %
Double Excitation Contribution : 99.8374 %
||T1||/||T2|| : 0.0404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.024646 |
| 3 2 | 1 1 | 17 | | 0.024646 |
| 6 7 | 1 1 | 70 | | -0.013418 |
| 7 6 | 1 1 | 55 | | 0.013418 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | -0.473786 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | 0.473786 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | -0.494383 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | 0.494383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.008066
Printed all double excitations greater than 0.199837
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.799454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120356 3.275053
2 0.495633 13.486869
3 0.801475 21.809240
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= 0.801475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120290 3.273252
2 0.495452 13.481937
3 0.801401 21.807237
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.534744590315512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0276 %
Double Excitation Contribution : 99.9724 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.006910 |
| 3 2 | 1 1 | 17 | | -0.006910 |
| 6 7 | 1 1 | 70 | | 0.007368 |
| 6 7 | 5 1 | 74 | | -0.003502 |
| 7 6 | 1 1 | 55 | | 0.007368 |
| 7 6 | 5 1 | 59 | | -0.003502 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.806386 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.570793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.003322
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0669 %
Double Excitation Contribution : 99.9331 %
||T1||/||T2|| : 0.0259
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 | | -0.014429 |
| 3 2 | 1 1 | 17 | | -0.014429 |
| 6 7 | 1 1 | 70 | | -0.008177 |
| 7 6 | 1 1 | 55 | | -0.008177 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.563999 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.797626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.005172
Printed all double excitations greater than 0.199933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1784 %
Double Excitation Contribution : 99.8216 %
||T1||/||T2|| : 0.0423
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 | | -0.025915 |
| 3 2 | 1 1 | 17 | | 0.025915 |
| 6 7 | 1 1 | 70 | | -0.013930 |
| 7 6 | 1 1 | 55 | | 0.013930 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | -0.474111 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | 0.474111 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | -0.493896 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | 0.493896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.008447
Printed all double excitations greater than 0.199822
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= 0.495452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129580 3.526064
2 0.519679 14.141185
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= 0.519679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128894 3.507391
2 0.517966 14.094566
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= 0.517966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128943 3.508718
2 0.518088 14.097891
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= 0.518088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128940 3.508623
2 0.518079 14.097652
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.818066625748770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0293 %
Double Excitation Contribution : 99.9707 %
||T1||/||T2|| : 0.0171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.007221 |
| 3 2 | 1 1 | 17 | | -0.007221 |
| 6 7 | 1 1 | 70 | | 0.007624 |
| 6 7 | 5 1 | 74 | | -0.003499 |
| 7 6 | 1 1 | 55 | | 0.007624 |
| 7 6 | 5 1 | 59 | | -0.003499 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.802515 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.575869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.003422
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0837 %
Double Excitation Contribution : 99.9163 %
||T1||/||T2|| : 0.0289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.016301 |
| 3 2 | 1 1 | 17 | | -0.016301 |
| 6 7 | 1 1 | 70 | | -0.009447 |
| 7 6 | 1 1 | 55 | | -0.009447 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.567091 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.792217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.005788
Printed all double excitations greater than 0.199916
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139118 3.785584
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138872 3.778899
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138878 3.779061
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.197267888479615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0312 %
Double Excitation Contribution : 99.9688 %
||T1||/||T2|| : 0.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.007546 |
| 3 2 | 1 1 | 17 | | -0.007546 |
| 6 7 | 1 1 | 70 | | 0.007905 |
| 7 6 | 1 1 | 55 | | 0.007905 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.798869 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.580580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.003531
Printed all double excitations greater than 0.199969
*******************************************************************************
--------------------------
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= 0.831540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1130077964 3.0750985654
2 0.4062592103 11.0548754604
3 0.7864339658 21.3999567983
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.223138036068178
@@ 4 2 -198.929886622123973
@@ 4 3 -198.549711866657276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1044 %
Double Excitation Contribution (+/-): 0.0749 % / 99.8207 %
||T1||/||T2|| : 0.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.012633 |
| 3 2 | 1 1 | 17 | | 0.012632 |
| 6 7 | 1 1 | 70 | | 0.014779 |
| 6 7 | 5 1 | 74 | | -0.007245 |
| 7 6 | 1 1 | 55 | | -0.014779 |
| 7 6 | 5 1 | 59 | | 0.007245 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.840979 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.516777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.006461
Printed all double excitations greater than 0.199896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1834 %
Double Excitation Contribution (+/-): 0.0887 % / 99.7278 %
||T1||/||T2|| : 0.0429
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 | | -0.024156 |
| 3 2 | 1 1 | 17 | | 0.024155 |
| 6 7 | 1 1 | 70 | | -0.011238 |
| 7 6 | 1 1 | 55 | | 0.011239 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.510365 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.833514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.008565
Printed all double excitations greater than 0.199817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0359 %
Double Excitation Contribution (+/-): 31.9014 % / 68.0627 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 7 1 | 38 | | 0.004627 |
| 3 2 | 7 1 | 23 | | 0.004627 |
| 6 7 | 1 1 | 70 | | -0.010860 |
| 7 6 | 1 1 | 55 | | -0.010897 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.389326 |
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.381812 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.389312 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.382622 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.403318 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.402466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.003789
Printed all double excitations greater than 0.199964
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.786434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114598 3.118378
2 0.410465 11.169331
3 0.788114 21.445675
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= 0.788114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114540 3.116792
2 0.410312 11.165148
3 0.788052 21.443995
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.548093476498423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1056 %
Double Excitation Contribution (+/-): 0.0747 % / 99.8197 %
||T1||/||T2|| : 0.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.012742 |
| 3 2 | 1 1 | 17 | | 0.012742 |
| 6 7 | 1 1 | 70 | | 0.014887 |
| 6 7 | 5 1 | 74 | | -0.007240 |
| 7 6 | 1 1 | 55 | | -0.014887 |
| 7 6 | 5 1 | 59 | | 0.007240 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.839704 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.518761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.006499
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1905 %
Double Excitation Contribution (+/-): 0.0888 % / 99.7207 %
||T1||/||T2|| : 0.0437
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 | | -0.024656 |
| 3 2 | 1 1 | 17 | | 0.024656 |
| 6 7 | 1 1 | 70 | | -0.011608 |
| 7 6 | 1 1 | 55 | | 0.011608 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.511990 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.831957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.008729
Printed all double excitations greater than 0.199809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0374 %
Double Excitation Contribution (+/-): 31.8196 % / 68.1430 %
||T1||/||T2|| : 0.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 7 1 | 38 | | 0.004631 |
| 3 2 | 7 1 | 23 | | 0.004631 |
| 6 7 | 1 1 | 70 | | -0.011163 |
| 7 6 | 1 1 | 55 | | -0.011198 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.388787 |
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.382153 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.388767 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383087 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.403498 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.402497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.003867
Printed all double excitations greater than 0.199963
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126409 3.439772
2 0.440088 11.975397
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= 0.440088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125556 3.416555
2 0.438039 11.919658
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= 0.438039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125615 3.418159
2 0.438181 11.923524
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= 0.438181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125611 3.418048
2 0.438172 11.923255
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.897974265295545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1137 %
Double Excitation Contribution (+/-): 0.0733 % / 99.8130 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.013462 |
| 3 2 | 1 1 | 17 | | 0.013462 |
| 6 7 | 1 1 | 70 | | 0.015558 |
| 6 7 | 5 1 | 74 | | -0.007210 |
| 7 6 | 1 1 | 55 | | -0.015558 |
| 7 6 | 5 1 | 59 | | 0.007210 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.831666 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.531026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.006743
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2445 %
Double Excitation Contribution (+/-): 0.0890 % / 99.6665 %
||T1||/||T2|| : 0.0495
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 | | -0.028175 |
| 3 2 | 1 1 | 17 | | 0.028175 |
| 6 7 | 1 1 | 70 | | -0.014162 |
| 7 6 | 1 1 | 55 | | 0.014162 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.521775 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.821926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.009890
Printed all double excitations greater than 0.199755
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134002 3.646391
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133792 3.640653
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133797 3.640797
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.202349003989156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1194 %
Double Excitation Contribution (+/-): 0.0724 % / 99.8082 %
||T1||/||T2|| : 0.0346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.013951 |
| 3 2 | 1 1 | 17 | | 0.013951 |
| 6 7 | 1 1 | 70 | | 0.016007 |
| 6 7 | 5 1 | 74 | | -0.007197 |
| 7 6 | 1 1 | 55 | | -0.016007 |
| 7 6 | 5 1 | 59 | | 0.007197 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.826770 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.538287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.006910
Printed all double excitations greater than 0.199881
*******************************************************************************
--------------------------
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= 0.786142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4136351661 11.2555854263
2 0.4851783293 13.2023739289
3 0.5675243571 15.4431233292
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.922510666372887
@@ 5 2 -198.850967503126896
@@ 5 3 -198.768621475339444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1454 %
Double Excitation Contribution : 13.8546 %
||T1||/||T2|| : 2.4936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.888386 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.086278 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.218039 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.218039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.185629
Printed all double excitations greater than 0.074443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0671 %
Double Excitation Contribution : 99.9329 %
||T1||/||T2|| : 0.0259
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 | | 0.013913 |
| 3 7 | 1 1 | 129 | | -0.013913 |
| 6 2 | 1 1 | 57 | | 0.009016 |
| 7 3 | 1 1 | 72 | | -0.009016 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.690320 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.690320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.005181
Printed all double excitations greater than 0.199933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1476 %
Double Excitation Contribution : 89.8524 %
||T1||/||T2|| : 0.3361
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 | | 0.114496 |
| 5 1 | 1 2 | 29 | | 0.286798 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.640647 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.640647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.063711
Printed all double excitations greater than 0.189581
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= 0.567524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419964 11.427806
2 0.503199 13.692754
3 0.582507 15.850820
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= 0.582507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419577 11.417269
2 0.502064 13.661847
3 0.581559 15.825037
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= 0.581559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419599 11.417879
2 0.502136 13.663829
3 0.581620 15.826685
Converged root to diff. -0.000061 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.754525854902312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0131 %
Double Excitation Contribution : 12.9869 %
||T1||/||T2|| : 2.5885
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 | | 0.890059 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.088930 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.206381 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.206381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.186562
Printed all double excitations greater than 0.072075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0803 %
Double Excitation Contribution : 99.9197 %
||T1||/||T2|| : 0.0284
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 | | 0.015542 |
| 3 7 | 1 1 | 129 | | -0.015542 |
| 6 2 | 1 1 | 57 | | 0.009807 |
| 7 3 | 1 1 | 72 | | -0.009807 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.688940 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.688940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.005668
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0649 %
Double Excitation Contribution : 90.9351 %
||T1||/||T2|| : 0.3157
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 | | 0.118100 |
| 5 1 | 1 2 | 29 | | 0.266301 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.643611 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.643611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.060216
Printed all double excitations greater than 0.190720
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= 0.502136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421594 11.472162
2 0.508010 13.823648
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= 0.508010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421452 11.468285
2 0.507587 13.812158
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= 0.507587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421461 11.468536
2 0.507618 13.812993
Converged root to diff. -0.000031 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.828527677400473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2734 %
Double Excitation Contribution : 12.7266 %
||T1||/||T2|| : 2.6187
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 | | 0.890495 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.089741 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.202745 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.202745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.186841
Printed all double excitations greater than 0.071349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0851 %
Double Excitation Contribution : 99.9149 %
||T1||/||T2|| : 0.0292
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 | | 0.016086 |
| 3 7 | 1 1 | 129 | | -0.016086 |
| 6 2 | 1 1 | 57 | | 0.010075 |
| 7 3 | 1 1 | 72 | | -0.010075 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.688485 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.688485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.005833
Printed all double excitations greater than 0.199915
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423466 11.523109
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.423466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423426 11.522011
Converged root to diff. 0.000040 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.912719711139715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5357 %
Double Excitation Contribution : 12.4643 %
||T1||/||T2|| : 2.6501
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 | | 0.890842 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.090561 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.198984 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.198984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.187121
Printed all double excitations greater than 0.070610
*******************************************************************************
--------------------------
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= 0.280166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0797000667 2.1687491377
2 0.1451322486 3.9492493778
3 0.1463677909 3.9828701953
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.256445765682884
@@ 5 2 -199.191013583829772
@@ 5 3 -199.189778041484431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4356 %
Double Excitation Contribution (+/-): 0.1121 % / 0.4523 %
||T1||/||T2|| : 13.2729
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 | | 0.986908 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003128 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008836 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008357 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010046 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008758 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004693 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005551 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005816 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.008094 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010267 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010550 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005344 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003428 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004635 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004635 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006926 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010284 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011749 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005147 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.005057 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005063 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003295 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003695 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.008094 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007281 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003394 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003715 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003695 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003926 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003401 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003041 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003293 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003616 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004558 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003293 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003616 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004558 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003901 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006819 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004149 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003901 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006819 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005211 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003348 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004268 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003172 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003952 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003336 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005211 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003348 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004268 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003172 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003952 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003336 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003452 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003396 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004197 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005526 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003890 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004918 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003886 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004968 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003613 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003479 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003219 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004016 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003945 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004032 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.007209 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004197 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005526 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003890 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004918 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003886 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004968 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003613 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003479 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003219 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004016 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004032 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.007209 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003945 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007668 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003524 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004731 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003654 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009277 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003982 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003540 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003130 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013742 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003925 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.004136 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007668 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003524 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004731 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003654 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009277 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003982 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003540 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003130 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013742 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003925 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.004136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.003005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1333 %
Double Excitation Contribution (+/-): 0.0703 % / 99.7964 %
||T1||/||T2|| : 0.0365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.018937 |
| 3 7 | 1 1 | 129 | | -0.018937 |
| 6 2 | 1 1 | 57 | | -0.012796 |
| 7 3 | 1 1 | 72 | | 0.012796 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.698051 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.007303
Printed all double excitations greater than 0.199867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 3.9829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7019 %
Double Excitation Contribution (+/-): 0.0697 % / 99.2284 %
||T1||/||T2|| : 0.0841
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 | | -0.018230 |
| 3 7 | 1 1 | 129 | | -0.018230 |
| 5 1 | 1 2 | 29 | | -0.074589 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696032 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.016756
Printed all double excitations greater than 0.199297
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= 0.146368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079868 2.173313
2 0.148336 4.036441
3 0.149561 4.069748
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= 0.149561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079865 2.173235
2 0.148262 4.034418
3 0.149486 4.067733
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 -199.186659372968904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4400 %
Double Excitation Contribution (+/-): 0.1119 % / 0.4481 %
||T1||/||T2|| : 13.3258
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 | | 0.986919 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003127 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008814 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008335 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010029 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008749 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004686 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005547 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005813 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.008090 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010244 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010537 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005335 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003428 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004620 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004620 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006918 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010259 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011737 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005143 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.005054 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005060 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003293 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003699 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.008090 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007263 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003383 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003709 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003699 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003919 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003396 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003038 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003272 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003605 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004544 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003272 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003605 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004544 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003901 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006808 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004153 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003901 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006808 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005217 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003337 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004269 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003169 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003958 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003338 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005217 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003337 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004269 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003169 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003958 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003338 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003454 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003401 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004179 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005524 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003880 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004924 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003880 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004974 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003609 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003479 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003218 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004016 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003940 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004029 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.007193 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004179 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005524 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003880 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004924 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003880 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004974 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003609 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003479 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003218 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004016 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004029 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.007193 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003940 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007650 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003523 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004720 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003648 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009256 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003981 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003530 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003125 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013125 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003852 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.004132 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007650 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003523 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004720 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003648 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009256 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003981 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003530 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003125 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013125 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003852 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.004132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.002993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1363 %
Double Excitation Contribution (+/-): 0.0699 % / 99.7938 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.019214 |
| 3 7 | 1 1 | 129 | | -0.019214 |
| 6 2 | 1 1 | 57 | | -0.012939 |
| 7 3 | 1 1 | 72 | | 0.012939 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.698008 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.007383
Printed all double excitations greater than 0.199864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.0677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6605 %
Double Excitation Contribution (+/-): 0.0694 % / 99.2702 %
||T1||/||T2|| : 0.0815
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 | | -0.018540 |
| 3 7 | 1 1 | 129 | | -0.018540 |
| 5 1 | 1 2 | 29 | | -0.071596 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696145 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.016254
Printed all double excitations greater than 0.199338
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= 0.148262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079866 2.173266
2 0.148292 4.035241
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.187853446727246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4400 %
Double Excitation Contribution (+/-): 0.1119 % / 0.4481 %
||T1||/||T2|| : 13.3258
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 | | 0.986919 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003127 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008814 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008335 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010029 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008749 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004686 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005547 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005813 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.008090 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010244 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010537 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005335 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003428 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004620 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004620 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006918 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010259 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011737 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005143 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.005054 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005060 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003293 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003699 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.008090 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007263 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003383 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003709 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003699 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003919 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003396 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003038 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003272 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003605 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004544 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003272 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003605 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004544 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003901 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006808 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004153 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003901 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006808 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005217 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003337 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004269 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003169 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003958 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003338 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005217 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003337 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004269 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003169 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003958 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003338 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003454 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003401 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004179 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005524 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003880 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004924 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003880 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004974 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003609 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003479 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003218 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004016 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003940 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004029 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.007193 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004179 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005524 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003880 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004924 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003880 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004974 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003609 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003479 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003218 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004016 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004029 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.007193 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003940 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007650 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003523 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004720 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003648 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009256 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003981 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003530 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003125 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013125 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003852 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.004132 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007650 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003523 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004720 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003648 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009256 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003981 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003530 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003125 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013125 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003852 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.004132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.002993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1363 %
Double Excitation Contribution (+/-): 0.0699 % / 99.7938 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.019214 |
| 3 7 | 1 1 | 129 | | -0.019214 |
| 6 2 | 1 1 | 57 | | -0.012939 |
| 7 3 | 1 1 | 72 | | 0.012939 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.698008 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.007383
Printed all double excitations greater than 0.199864
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079945 2.175420
Converged root to diff. -0.000079 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.256200630616377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4406 %
Double Excitation Contribution (+/-): 0.1118 % / 0.4475 %
||T1||/||T2|| : 13.3333
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 | | 0.986920 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003127 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008807 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008327 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010023 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008745 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004683 |
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005546 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005812 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.008085 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010234 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010531 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005331 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003427 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004613 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004613 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006913 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010250 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011732 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005140 |
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.005052 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005059 |
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003293 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003699 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.008085 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007251 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003377 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003707 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003699 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003915 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003393 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003035 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003263 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003600 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004537 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003263 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003600 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004537 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003900 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006806 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004154 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003900 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006806 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005216 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003333 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004268 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003168 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003960 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003338 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005216 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003333 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004268 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003168 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003960 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003338 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003454 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003402 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004172 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005521 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003876 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004926 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003878 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004977 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003607 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003479 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003217 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004016 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003940 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004025 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.007189 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004172 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005521 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003876 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004926 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003878 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004977 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003607 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003479 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003217 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004016 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004025 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.007189 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003940 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007640 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003522 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004716 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003646 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009243 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003980 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003526 |
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003125 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013101 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003840 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.004128 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007640 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003522 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004716 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003646 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009243 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003980 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003526 |
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003125 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013101 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003840 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.004128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.002992
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 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= 0.712351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0814958946 2.2176160997
2 0.4625377725 12.5862930396
3 0.7094671363 19.3055828298
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.254649937818726
@@ 6 2 -198.873608059908662
@@ 6 3 -198.626678696142960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9443 %
Double Excitation Contribution : 33.0557 %
||T1||/||T2|| : 1.4231
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 | | 0.812917 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.549360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.163639
Printed all double excitations greater than 0.114988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.1543 %
Double Excitation Contribution : 71.8457 %
||T1||/||T2|| : 0.6260
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 | | 0.513815 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.803317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.106121
Printed all double excitations greater than 0.169524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3590 %
Double Excitation Contribution : 10.6410 %
||T1||/||T2|| : 2.8979
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 | | 0.923758 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.210521 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.110348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.189060
Printed all double excitations greater than 0.065241
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= 0.709467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081525 2.218398
2 0.462637 12.588985
3 0.709470 19.305648
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.626676298582908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9554 %
Double Excitation Contribution : 33.0446 %
||T1||/||T2|| : 1.4235
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 | | 0.812985 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.549256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.163653
Printed all double excitations greater than 0.114969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.1479 %
Double Excitation Contribution : 71.8521 %
||T1||/||T2|| : 0.6259
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 | | 0.513754 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.803357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.106109
Printed all double excitations greater than 0.169531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3632 %
Double Excitation Contribution : 10.6368 %
||T1||/||T2|| : 2.8985
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 | | 0.923785 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.210466 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.110340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.189064
Printed all double excitations greater than 0.065228
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= 0.462637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083812 2.280628
2 0.470368 12.799356
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= 0.470368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083742 2.278738
2 0.470146 12.793314
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= 0.470146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083744 2.278791
2 0.470152 12.793492
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.865993625162758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8445 %
Double Excitation Contribution : 32.1555 %
||T1||/||T2|| : 1.4525
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 | | 0.818416 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.541250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.164736
Printed all double excitations greater than 0.113412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.6626 %
Double Excitation Contribution : 72.3374 %
||T1||/||T2|| : 0.6184
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 | | 0.508404 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.805524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.105190
Printed all double excitations greater than 0.170103
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086847 2.363232
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.086847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086824 2.362613
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.249321385953749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9991 %
Double Excitation Contribution : 31.0009 %
||T1||/||T2|| : 1.4919
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 | | 0.825411 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.530675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.166131
Printed all double excitations greater than 0.111357
*******************************************************************************
--------------------------
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= 0.693164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0777010879 2.1143541563
2 0.3735979641 10.1661177412
3 0.6901323694 18.7794570601
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.258444744528759
@@ 6 2 -198.962547868324975
@@ 6 3 -198.646013463005346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5819 %
Double Excitation Contribution (+/-): 0.1160 % / 8.3021 %
||T1||/||T2|| : 3.2983
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 | | 0.949184 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.273557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.191397
Printed all double excitations greater than 0.058028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.0505 %
Double Excitation Contribution (+/-): 1.7675 % / 46.1820 %
||T1||/||T2|| : 1.0419
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 | | -0.144383 |
| 5 2 | 1 1 | 31 | | 0.689953 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.646900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.144292
Printed all double excitations greater than 0.138491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5124 %
Double Excitation Contribution (+/-): 0.5747 % / 2.9129 %
||T1||/||T2|| : 5.2605
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 | | 0.940411 |
| 5 2 | 2 1 | 32 | | 0.253194 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.048593 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.099731 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050948 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.075030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196481
Printed all double excitations greater than 0.037350
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= 0.690132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077721 2.114902
2 0.373711 10.169198
3 0.690134 18.779506
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.646011678839329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5868 %
Double Excitation Contribution (+/-): 0.1160 % / 8.2971 %
||T1||/||T2|| : 3.2994
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 | | 0.949210 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.273466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.191402
Printed all double excitations greater than 0.058011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.0402 %
Double Excitation Contribution (+/-): 1.7679 % / 46.1919 %
||T1||/||T2|| : 1.0417
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 | | -0.144429 |
| 5 2 | 1 1 | 31 | | 0.689864 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.646965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.144278
Printed all double excitations greater than 0.138506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5138 %
Double Excitation Contribution (+/-): 0.5744 % / 2.9118 %
||T1||/||T2|| : 5.2616
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 | | 0.940426 |
| 5 2 | 2 1 | 32 | | 0.253167 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.048585 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.099704 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050927 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.075021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196483
Printed all double excitations greater than 0.037343
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= 0.373711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079989 2.176612
2 0.384372 10.459305
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= 0.384372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079917 2.174648
2 0.384047 10.450453
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= 0.384047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079918 2.174684
2 0.384057 10.450713
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.952089201324014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0266 %
Double Excitation Contribution (+/-): 0.1160 % / 7.8574 %
||T1||/||T2|| : 3.3973
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 | | 0.951554 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.265541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.191861
Printed all double excitations greater than 0.056474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1867 %
Double Excitation Contribution (+/-): 1.7853 % / 47.0280 %
||T1||/||T2|| : 1.0240
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 | | -0.149767 |
| 5 2 | 1 1 | 31 | | 0.681858 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.652285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.143090
Printed all double excitations greater than 0.139733
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081816 2.226332
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081816 2.226316
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.254330232702841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3655 %
Double Excitation Contribution (+/-): 0.1160 % / 7.5184 %
||T1||/||T2|| : 3.4783
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 | | 0.953351 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.259267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.192214
Printed all double excitations greater than 0.055261
*******************************************************************************
--------------------------
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= 0.712351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0814958946 2.2176160997
2 0.4625377725 12.5862930396
3 0.7094671363 19.3055828298
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.254649937818726
@@ 7 2 -198.873608059908662
@@ 7 3 -198.626678696142960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9443 %
Double Excitation Contribution : 33.0557 %
||T1||/||T2|| : 1.4231
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 | | 0.812917 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.549360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.163639
Printed all double excitations greater than 0.114988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.1543 %
Double Excitation Contribution : 71.8457 %
||T1||/||T2|| : 0.6260
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 | | 0.513815 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.803317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.106121
Printed all double excitations greater than 0.169524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3590 %
Double Excitation Contribution : 10.6410 %
||T1||/||T2|| : 2.8979
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 | | 0.923758 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.210521 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.110348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.189060
Printed all double excitations greater than 0.065241
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= 0.709467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081525 2.218398
2 0.462637 12.588985
3 0.709470 19.305648
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.626676298582879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.9554 %
Double Excitation Contribution : 33.0446 %
||T1||/||T2|| : 1.4235
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 | | 0.812985 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.549256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.163653
Printed all double excitations greater than 0.114969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.1479 %
Double Excitation Contribution : 71.8521 %
||T1||/||T2|| : 0.6259
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 | | 0.513754 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.803357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.106109
Printed all double excitations greater than 0.169531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3632 %
Double Excitation Contribution : 10.6368 %
||T1||/||T2|| : 2.8985
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 | | 0.923785 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.210466 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.110340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.189064
Printed all double excitations greater than 0.065228
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= 0.462637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083812 2.280628
2 0.470368 12.799356
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= 0.470368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083742 2.278738
2 0.470146 12.793314
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= 0.470146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083744 2.278791
2 0.470152 12.793492
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.865993625162758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8445 %
Double Excitation Contribution : 32.1555 %
||T1||/||T2|| : 1.4525
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 | | 0.818416 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.541250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.164736
Printed all double excitations greater than 0.113412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.6626 %
Double Excitation Contribution : 72.3374 %
||T1||/||T2|| : 0.6184
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 | | 0.508404 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.805524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.105190
Printed all double excitations greater than 0.170103
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086847 2.363232
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.086847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086824 2.362613
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.249321385953721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9991 %
Double Excitation Contribution : 31.0009 %
||T1||/||T2|| : 1.4919
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 | | 0.825411 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.530675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.166131
Printed all double excitations greater than 0.111357
*******************************************************************************
--------------------------
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= 0.693164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0777010879 2.1143541563
2 0.3735979641 10.1661177412
3 0.6901323694 18.7794570601
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.258444744528788
@@ 7 2 -198.962547868325316
@@ 7 3 -198.646013463005403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5819 %
Double Excitation Contribution (+/-): 0.1160 % / 8.3021 %
||T1||/||T2|| : 3.2983
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 | | 0.949184 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.273557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.191397
Printed all double excitations greater than 0.058028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.0505 %
Double Excitation Contribution (+/-): 1.7675 % / 46.1820 %
||T1||/||T2|| : 1.0419
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 | | -0.144383 |
| 5 3 | 1 1 | 39 | | 0.689953 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.646900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.144292
Printed all double excitations greater than 0.138491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5124 %
Double Excitation Contribution (+/-): 0.5747 % / 2.9129 %
||T1||/||T2|| : 5.2605
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 | | 0.940411 |
| 5 3 | 2 1 | 40 | | 0.253194 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.048593 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.099731 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050948 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.075030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196481
Printed all double excitations greater than 0.037350
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= 0.690132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.077721 2.114902
2 0.373711 10.169198
3 0.690134 18.779506
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.646011678839244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5868 %
Double Excitation Contribution (+/-): 0.1160 % / 8.2971 %
||T1||/||T2|| : 3.2994
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 | | 0.949210 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.273466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.191402
Printed all double excitations greater than 0.058011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.0402 %
Double Excitation Contribution (+/-): 1.7679 % / 46.1919 %
||T1||/||T2|| : 1.0417
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 | | -0.144429 |
| 5 3 | 1 1 | 39 | | 0.689864 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.646965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.144278
Printed all double excitations greater than 0.138506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5138 %
Double Excitation Contribution (+/-): 0.5744 % / 2.9118 %
||T1||/||T2|| : 5.2616
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 | | 0.940426 |
| 5 3 | 2 1 | 40 | | 0.253167 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.048585 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.099704 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050927 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.075021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196483
Printed all double excitations greater than 0.037343
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= 0.373711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079989 2.176612
2 0.384372 10.459305
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= 0.384372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079917 2.174648
2 0.384047 10.450453
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= 0.384047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079918 2.174684
2 0.384057 10.450713
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.952089201323986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0266 %
Double Excitation Contribution (+/-): 0.1160 % / 7.8574 %
||T1||/||T2|| : 3.3973
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 | | 0.951554 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.265541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.191861
Printed all double excitations greater than 0.056474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1867 %
Double Excitation Contribution (+/-): 1.7853 % / 47.0280 %
||T1||/||T2|| : 1.0240
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 | | -0.149767 |
| 5 3 | 1 1 | 39 | | 0.681858 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.652285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.143090
Printed all double excitations greater than 0.139733
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081816 2.226332
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081816 2.226316
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.254330232702841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3655 %
Double Excitation Contribution (+/-): 0.1160 % / 7.5184 %
||T1||/||T2|| : 3.4783
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 | | 0.953351 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.259267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.192214
Printed all double excitations greater than 0.055261
*******************************************************************************
--------------------------
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= 0.808421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1290107572 3.5105612810
2 0.4831475945 13.1471148245
3 0.7914960775 21.5377038645
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.207135075242036
@@ 8 2 -198.852998237912118
@@ 8 3 -198.544649754965292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0298 %
Double Excitation Contribution : 99.9702 %
||T1||/||T2|| : 0.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.008747 |
| 3 6 | 1 1 | 55 | | -0.008747 |
| 6 3 | 1 1 | 32 | | -0.006104 |
| 7 2 | 1 1 | 17 | | 0.006104 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698822 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.003455
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0656 %
Double Excitation Contribution : 99.9344 %
||T1||/||T2|| : 0.0256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.013727 |
| 3 6 | 1 1 | 55 | | 0.013727 |
| 6 3 | 1 1 | 32 | | 0.008917 |
| 7 2 | 1 1 | 17 | | 0.008917 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690485 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.005124
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5054 %
Double Excitation Contribution : 98.4946 %
||T1||/||T2|| : 0.1236
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 | | -0.084537 |
| 3 6 | 1 1 | 55 | | -0.084533 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.375714 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.565491 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.375714 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.565491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.024539
Printed all double excitations greater than 0.198489
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= 0.791496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129536 3.524842
2 0.484694 13.189194
3 0.792174 21.556140
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= 0.792174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129515 3.524274
2 0.484632 13.187509
3 0.792147 21.555404
Converged root to diff. 0.000027 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.543999296845669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0300 %
Double Excitation Contribution : 99.9700 %
||T1||/||T2|| : 0.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.008774 |
| 3 6 | 1 1 | 55 | | -0.008774 |
| 6 3 | 1 1 | 32 | | -0.006125 |
| 7 2 | 1 1 | 17 | | 0.006125 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698817 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.003464
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0667 %
Double Excitation Contribution : 99.9333 %
||T1||/||T2|| : 0.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.013869 |
| 3 6 | 1 1 | 55 | | 0.013869 |
| 6 3 | 1 1 | 32 | | 0.008986 |
| 7 2 | 1 1 | 17 | | 0.008986 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690360 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.005166
Printed all double excitations greater than 0.199933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6619 %
Double Excitation Contribution : 98.3381 %
||T1||/||T2|| : 0.1300
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 | | -0.088873 |
| 3 6 | 1 1 | 55 | | -0.088873 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.376060 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.564495 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.376060 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.564495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.025783
Printed all double excitations greater than 0.198331
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= 0.484632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138363 3.765056
2 0.509258 13.857603
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= 0.509258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137699 3.746982
2 0.507498 13.809712
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= 0.507498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137747 3.748280
2 0.507624 13.813165
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= 0.507624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137743 3.748187
2 0.507615 13.812914
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.828530575482887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0320 %
Double Excitation Contribution : 99.9680 %
||T1||/||T2|| : 0.0179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.009183 |
| 3 6 | 1 1 | 55 | | -0.009183 |
| 6 3 | 1 1 | 32 | | -0.006310 |
| 7 2 | 1 1 | 17 | | 0.006310 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698696 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.003576
Printed all double excitations greater than 0.199968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0851 %
Double Excitation Contribution : 99.9149 %
||T1||/||T2|| : 0.0292
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 | | 0.016092 |
| 3 6 | 1 1 | 55 | | 0.016092 |
| 6 3 | 1 1 | 32 | | 0.010073 |
| 7 2 | 1 1 | 17 | | 0.010073 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688485 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.688485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.005834
Printed all double excitations greater than 0.199915
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147034 4.000992
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146817 3.995088
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146822 3.995227
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.189323952905966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0341 %
Double Excitation Contribution : 99.9659 %
||T1||/||T2|| : 0.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.009598 |
| 3 6 | 1 1 | 55 | | -0.009598 |
| 6 3 | 1 1 | 32 | | -0.006518 |
| 7 2 | 1 1 | 17 | | 0.006518 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698585 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.003694
Printed all double excitations greater than 0.199966
*******************************************************************************
--------------------------
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= 0.790883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1311106351 3.5677018656
2 0.3937753871 10.7151733502
3 0.7740194243 21.0621399408
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.205035197329863
@@ 8 2 -198.942370445349667
@@ 8 3 -198.562126408119042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1201 %
Double Excitation Contribution (+/-): 0.0722 % / 99.8077 %
||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 | | -0.017606 |
| 3 6 | 1 1 | 55 | | -0.017606 |
| 6 3 | 1 1 | 32 | | 0.012164 |
| 7 2 | 1 1 | 17 | | 0.012164 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698263 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.006932
Printed all double excitations greater than 0.199880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1715 %
Double Excitation Contribution (+/-): 0.0913 % / 99.7373 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.020835 |
| 3 6 | 1 1 | 55 | | 0.020835 |
| 6 3 | 1 1 | 32 | | -0.014539 |
| 7 2 | 1 1 | 17 | | 0.014539 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690421 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.008282
Printed all double excitations greater than 0.199828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4074 %
Double Excitation Contribution (+/-): 1.0910 % / 92.5015 %
||T1||/||T2|| : 0.2617
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 | | -0.172769 |
| 3 6 | 1 1 | 55 | | -0.172774 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.365794 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.546301 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.365794 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.546305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.050626
Printed all double excitations greater than 0.193486
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= 0.774019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131627 3.581760
2 0.395377 10.758762
3 0.774690 21.080385
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= 0.774690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131607 3.581206
2 0.395314 10.757034
3 0.774665 21.079711
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.561480699042562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1207 %
Double Excitation Contribution (+/-): 0.0722 % / 99.8072 %
||T1||/||T2|| : 0.0348
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 | | -0.017658 |
| 3 6 | 1 1 | 55 | | -0.017658 |
| 6 3 | 1 1 | 32 | | 0.012194 |
| 7 2 | 1 1 | 17 | | 0.012194 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698258 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.006947
Printed all double excitations greater than 0.199879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1741 %
Double Excitation Contribution (+/-): 0.0913 % / 99.7346 %
||T1||/||T2|| : 0.0418
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 | | -0.021042 |
| 3 6 | 1 1 | 55 | | 0.021042 |
| 6 3 | 1 1 | 32 | | -0.014652 |
| 7 2 | 1 1 | 17 | | 0.014652 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690289 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.008345
Printed all double excitations greater than 0.199826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9596 %
Double Excitation Contribution (+/-): 1.0839 % / 91.9565 %
||T1||/||T2|| : 0.2735
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 | | -0.180131 |
| 3 6 | 1 1 | 55 | | -0.180128 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.365233 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.544216 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.365231 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.544220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.052762
Printed all double excitations greater than 0.192915
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= 0.395314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142235 3.870404
2 0.426034 11.592972
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= 0.426034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141438 3.848717
2 0.423868 11.534023
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= 0.423868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141494 3.850249
2 0.424022 11.538217
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= 0.424022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141490 3.850140
2 0.424011 11.537917
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.912135175944968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1301 %
Double Excitation Contribution (+/-): 0.0707 % / 99.7992 %
||T1||/||T2|| : 0.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.018623 |
| 3 6 | 1 1 | 55 | | -0.018623 |
| 6 3 | 1 1 | 32 | | 0.012636 |
| 7 2 | 1 1 | 17 | | 0.012636 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698098 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.007213
Printed all double excitations greater than 0.199870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2287 %
Double Excitation Contribution (+/-): 0.0915 % / 99.6798 %
||T1||/||T2|| : 0.0479
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 | | -0.025091 |
| 3 6 | 1 1 | 55 | | 0.025091 |
| 6 3 | 1 1 | 32 | | -0.016801 |
| 7 2 | 1 1 | 17 | | 0.016801 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.687904 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.009564
Printed all double excitations greater than 0.199771
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148450 4.039529
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148288 4.035126
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148292 4.035229
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.187853900123940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1364 %
Double Excitation Contribution (+/-): 0.0699 % / 99.7937 %
||T1||/||T2|| : 0.0370
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 | | -0.019226 |
| 3 6 | 1 1 | 55 | | -0.019226 |
| 6 3 | 1 1 | 32 | | 0.012942 |
| 7 2 | 1 1 | 17 | | 0.012942 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698006 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.007386
Printed all double excitations greater than 0.199864
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6900720290
Total MP2 energy: -199.3042776956
Total CC2 energy: -199.3210575506
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8108807 | 22.06519 | 177967.745 | 89.87 |
| ^1Ag | 2 | 0.8225122 | 22.38170 | 180520.570 | 87.01 |
| ^1Ag | 3 | 0.8509790 | 23.15632 | 186768.296 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7777575 | 21.16386 | 170698.035 | 96.91 |
| ^3Ag | 2 | 0.7998022 | 21.76372 | 175536.283 | 95.92 |
| ^3Ag | 3 | 0.8177084 | 22.25098 | 179466.254 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0777189 | 2.11484 | 17057.329 | 92.20 |
| ^1B3u | 2 | 0.7100921 | 19.32259 | 155847.201 | 87.20 |
| ^1B3u | 3 | 0.7460313 | 20.30054 | 163734.939 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0441824 | 1.20226 | 9696.917 | 98.05 |
| ^3B3u | 2 | 0.6989373 | 19.01905 | 153399.000 | 95.52 |
| ^3B3u | 3 | 0.7274363 | 19.79455 | 159653.815 | 96.32 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0777189 | 2.11484 | 17057.329 | 92.20 |
| ^1B2u | 2 | 0.7100921 | 19.32259 | 155847.201 | 87.20 |
| ^1B2u | 3 | 0.7460313 | 20.30054 | 163734.939 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0441824 | 1.20226 | 9696.917 | 98.05 |
| ^3B2u | 2 | 0.6989373 | 19.01905 | 153399.000 | 95.52 |
| ^3B2u | 3 | 0.7274363 | 19.79455 | 159653.815 | 96.32 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8108817 | 22.06521 | 177967.952 | 89.32 |
| ^1B1g | 2 | 0.8118067 | 22.09038 | 178170.972 | 89.58 |
| ^1B1g | 3 | 0.8918248 | 24.26779 | 195732.915 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7998028 | 21.76374 | 175536.431 | 95.92 |
| ^3B1g | 2 | 0.8116599 | 22.08639 | 178138.757 | 95.26 |
| ^3B1g | 3 | 0.8791918 | 23.92403 | 192960.295 | 96.28 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4490460 | 12.21916 | 98554.198 | 96.34 |
| ^1B1u | 2 | 0.7671624 | 20.87555 | 168372.673 | 91.06 |
| ^1B1u | 3 | 0.8099503 | 22.03987 | 177763.535 | 89.05 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0842727 | 2.29318 | 18495.729 | 99.52 |
| ^3B1u | 2 | 0.7378318 | 20.07742 | 161935.350 | 96.94 |
| ^3B1u | 3 | 0.7563527 | 20.58140 | 166000.220 | 96.44 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1284715 | 3.49589 | 28196.233 | 90.75 |
| ^1B2g | 2 | 0.6670265 | 18.15072 | 146395.400 | 90.53 |
| ^1B2g | 3 | 0.7838019 | 21.32833 | 172024.627 | 89.87 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1038127 | 2.82489 | 22784.256 | 97.84 |
| ^3B2g | 2 | 0.6559093 | 17.84820 | 143955.459 | 96.25 |
| ^3B2g | 3 | 0.7739929 | 21.06142 | 169871.814 | 95.56 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1284715 | 3.49589 | 28196.233 | 90.75 |
| ^1B3g | 2 | 0.6670265 | 18.15072 | 146395.400 | 90.53 |
| ^1B3g | 3 | 0.7838019 | 21.32833 | 172024.627 | 89.87 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1038127 | 2.82489 | 22784.257 | 97.84 |
| ^3B3g | 2 | 0.6559093 | 17.84820 | 143955.460 | 96.25 |
| ^3B3g | 3 | 0.7739929 | 21.06142 | 169871.795 | 95.56 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7671622 | 20.87555 | 168372.640 | 91.06 |
| ^1Au | 2 | 0.7684055 | 20.90938 | 168645.519 | 91.21 |
| ^1Au | 3 | 0.9342300 | 25.42169 | 205039.793 | 90.66 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7563518 | 20.58138 | 166000.038 | 96.44 |
| ^3Au | 2 | 0.7685365 | 20.91294 | 168674.263 | 96.08 |
| ^3Au | 3 | 0.9238089 | 25.13812 | 202752.619 | 95.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5101768348
2 ^1Ag -198.4985453050
3 ^1Ag -198.4700785697
1 ^3Ag -198.5433000674
2 ^3Ag -198.5212553870
3 ^3Ag -198.5033491245
1 ^1B3u -199.2433386395
2 ^1B3u -198.6109654481
3 ^1B3u -198.5750262692
1 ^3B3u -199.2768751460
2 ^3B3u -198.6221202706
3 ^3B3u -198.5936212401
1 ^1B2u -199.2433386395
2 ^1B2u -198.6109654481
3 ^1B2u -198.5750262692
1 ^3B2u -199.2768751460
2 ^3B2u -198.6221202706
3 ^3B2u -198.5936212401
1 ^1B1g -198.5101758905
2 ^1B1g -198.5092508638
3 ^1B1g -198.4292327599
1 ^3B1g -198.5212547160
2 ^3B1g -198.5093976469
3 ^3B1g -198.4418657483
1 ^1B1u -198.8720115788
2 ^1B1u -198.5538951957
3 ^1B1u -198.5111072823
1 ^3B1u -199.2367848088
2 ^3B1u -198.5832258002
3 ^3B1u -198.5647048880
1 ^1B2g -199.1925860589
2 ^1B2g -198.6540310203
3 ^1B2g -198.5372556700
1 ^3B2g -199.2172448415
2 ^3B2g -198.6651482104
3 ^3B2g -198.5470646096
1 ^1B3g -199.1925860589
2 ^1B3g -198.6540310203
3 ^1B3g -198.5372556700
1 ^3B3g -199.2172448380
2 ^3B3g -198.6651482072
3 ^3B3g -198.5470646959
1 ^1Au -198.5538953471
2 ^1Au -198.5526520204
3 ^1Au -198.3868275039
1 ^3Au -198.5647057195
2 ^3Au -198.5525210526
3 ^3Au -198.3972486371
Total SCF energy: -198.6900720290
Total RSTAR energy: -199.3210575506
Total CCSD energy: -199.3025235092
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2715301 | 7.38871 | 59593.975 | 0.11 |
| ^1Ag | 2 | 0.2738462 | 7.45174 | 60102.302 | 0.13 |
| ^1Ag | 3 | 0.6248391 | 17.00274 | 137136.325 | 14.95 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7932913 | 21.58655 | 174107.303 | 97.76 |
| ^3Ag | 2 | 0.8074095 | 21.97073 | 177205.901 | 97.64 |
| ^3Ag | 3 | 0.8315429 | 22.62743 | 182502.569 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0665779 | 1.81168 | 14612.156 | 86.21 |
| ^1B3u | 2 | 0.6290452 | 17.11719 | 138059.467 | 13.35 |
| ^1B3u | 3 | 0.7595259 | 20.66775 | 166696.656 | 93.48 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0382719 | 1.04143 | 8399.711 | 97.13 |
| ^3B3u | 2 | 0.5590220 | 15.21176 | 122691.147 | 27.38 |
| ^3B3u | 3 | 0.7266435 | 19.77297 | 159479.804 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0665779 | 1.81168 | 14612.156 | 86.21 |
| ^1B2u | 2 | 0.6290452 | 17.11719 | 138059.467 | 13.35 |
| ^1B2u | 3 | 0.7595259 | 20.66775 | 166696.656 | 93.48 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0382719 | 1.04143 | 8399.711 | 97.13 |
| ^3B2u | 2 | 0.5590220 | 15.21176 | 122691.147 | 27.38 |
| ^3B2u | 3 | 0.7266435 | 19.77297 | 159479.804 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2715294 | 7.38869 | 59593.822 | 0.05 |
| ^1B1g | 2 | 0.7567180 | 20.59135 | 166080.414 | 1.22 |
| ^1B1g | 3 | 0.8540032 | 23.23861 | 187432.046 | 92.79 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2682641 | 7.29984 | 58877.162 | 0.21 |
| ^3B1g | 2 | 0.6747942 | 18.36208 | 148100.211 | 1.84 |
| ^3B1g | 3 | 0.8315403 | 22.62736 | 182501.995 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4475049 | 12.17723 | 98215.963 | 93.00 |
| ^1B1u | 2 | 0.7479868 | 20.35376 | 164164.118 | 2.45 |
| ^1B1u | 3 | 0.7861424 | 21.39202 | 172538.320 | 8.17 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0622261 | 1.69326 | 13657.042 | 99.51 |
| ^3B1u | 2 | 0.2791619 | 7.59638 | 61268.946 | 0.25 |
| ^3B1u | 3 | 0.2801658 | 7.62370 | 61489.292 | 0.32 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1051038 | 2.86002 | 23067.622 | 80.73 |
| ^1B2g | 2 | 0.5889910 | 16.02726 | 129268.571 | 19.11 |
| ^1B2g | 3 | 0.7123511 | 19.38406 | 156342.990 | 93.13 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0915214 | 2.49042 | 20086.628 | 95.96 |
| ^3B2g | 2 | 0.5104169 | 13.88915 | 112023.558 | 37.72 |
| ^3B2g | 3 | 0.6931642 | 18.86196 | 152131.958 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1051038 | 2.86002 | 23067.622 | 80.73 |
| ^1B3g | 2 | 0.5889910 | 16.02726 | 129268.571 | 19.11 |
| ^1B3g | 3 | 0.7123511 | 19.38406 | 156342.990 | 93.13 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0915214 | 2.49042 | 20086.628 | 95.96 |
| ^3B3g | 2 | 0.5104169 | 13.88915 | 112023.558 | 37.72 |
| ^3B3g | 3 | 0.6931642 | 18.86196 | 152131.958 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2776699 | 7.55578 | 60941.503 | 0.06 |
| ^1Au | 2 | 0.7479867 | 20.35375 | 164164.108 | 2.45 |
| ^1Au | 3 | 0.8084212 | 21.99826 | 177427.933 | 92.90 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2791620 | 7.59638 | 61268.970 | 0.25 |
| ^3Au | 2 | 0.6641050 | 18.07122 | 145754.204 | 2.17 |
| ^3Au | 3 | 0.7908833 | 21.52103 | 173578.812 | 98.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0309933779
2 ^1Ag -199.0286772690
3 ^1Ag -198.6776844321
1 ^3Ag -198.5092322590
2 ^3Ag -198.4951140058
3 ^3Ag -198.4709806116
1 ^1B3u -199.2359456256
2 ^1B3u -198.6734782888
3 ^1B3u -198.5429976516
1 ^3B3u -199.2642516090
2 ^3B3u -198.7435015035
3 ^3B3u -198.5758800505
1 ^1B2u -199.2359456256
2 ^1B2u -198.6734782888
3 ^1B2u -198.5429976516
1 ^3B2u -199.2642516090
2 ^3B2u -198.7435015035
3 ^3B2u -198.5758800505
1 ^1B1g -199.0309940757
2 ^1B1g -198.5458054593
3 ^1B1g -198.4485202631
1 ^3B1g -199.0342594173
2 ^3B1g -198.6277292916
3 ^3B1g -198.4709832273
1 ^1B1u -198.8550186505
2 ^1B1u -198.5545367453
3 ^1B1u -198.5163810711
1 ^3B1u -199.2402974476
2 ^3B1u -199.0233616500
3 ^3B1u -199.0223576770
1 ^1B2g -199.1974196884
2 ^1B2g -198.7135325556
3 ^1B2g -198.5901724261
1 ^3B2g -199.2110020973
2 ^3B2g -198.7921066167
3 ^3B2g -198.6093593000
1 ^1B3g -199.1974196884
2 ^1B3g -198.7135325556
3 ^1B3g -198.5901724261
1 ^3B3g -199.2110020973
2 ^3B3g -198.7921066167
3 ^3B3g -198.6093593000
1 ^1Au -199.0248535895
2 ^1Au -198.5545367880
3 ^1Au -198.4941023546
1 ^3Au -199.0233615390
2 ^3Au -198.6384184858
3 ^3Au -198.5116402433
Total SCF energy: -198.6900720290
Total RSTAR energy: -199.3025235092
Total CC3 energy: -199.3361458324
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1388794 | 3.77910 | 30480.501 | 0.06 |
| ^1Ag | 2 | 0.1425424 | 3.87878 | 31284.435 | 0.08 |
| ^1Ag | 3 | 0.5023210 | 13.66885 | 110246.721 | 7.62 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7845051 | 21.34747 | 172178.958 | 68.00 |
| ^3Ag | 2 | 0.7927333 | 21.57137 | 173984.840 | 85.75 |
| ^3Ag | 3 | 0.8053991 | 21.91602 | 176764.666 | 94.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0594394 | 1.61743 | 13045.449 | 79.06 |
| ^1B3u | 2 | 0.5010169 | 13.63336 | 109960.492 | 17.81 |
| ^1B3u | 3 | 0.7545218 | 20.53158 | 165598.401 | 86.31 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0377350 | 1.02682 | 8281.882 | 95.51 |
| ^3B3u | 2 | 0.4257263 | 11.58460 | 93436.116 | 34.17 |
| ^3B3u | 3 | 0.7197311 | 19.58488 | 157962.708 | 95.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0594394 | 1.61743 | 13045.449 | 79.06 |
| ^1B2u | 2 | 0.5010169 | 13.63336 | 109960.492 | 17.81 |
| ^1B2u | 3 | 0.7545218 | 20.53158 | 165598.401 | 86.31 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0377350 | 1.02682 | 8281.882 | 95.51 |
| ^3B2u | 2 | 0.4257263 | 11.58460 | 93436.116 | 34.17 |
| ^3B2u | 3 | 0.7197311 | 19.58488 | 157962.708 | 95.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1388779 | 3.77906 | 30480.185 | 0.03 |
| ^1B1g | 2 | 0.5180792 | 14.09765 | 113705.242 | 0.08 |
| ^1B1g | 3 | 0.8014012 | 21.80724 | 175887.241 | 0.18 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1337968 | 3.64080 | 29365.009 | 0.12 |
| ^3B1g | 2 | 0.4381716 | 11.92325 | 96167.542 | 0.24 |
| ^3B1g | 3 | 0.7880524 | 21.44400 | 172957.499 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4234261 | 11.52201 | 92931.291 | 87.54 |
| ^1B1u | 2 | 0.5076182 | 13.81299 | 111409.306 | 0.09 |
| ^1B1u | 3 | 0.5816200 | 15.82668 | 127650.829 | 9.06 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0799452 | 2.17542 | 17545.944 | 99.44 |
| ^3B1u | 2 | 0.1482924 | 4.03524 | 32546.416 | 0.14 |
| ^3B1u | 3 | 0.1494865 | 4.06773 | 32808.485 | 0.66 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0868244 | 2.36261 | 19055.763 | 69.00 |
| ^1B2g | 2 | 0.4701522 | 12.79349 | 103186.481 | 27.66 |
| ^1B2g | 3 | 0.7094695 | 19.30565 | 155710.563 | 89.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0818156 | 2.22632 | 17956.448 | 92.37 |
| ^3B2g | 2 | 0.3840566 | 10.45071 | 84290.687 | 51.19 |
| ^3B2g | 3 | 0.6901342 | 18.77951 | 151466.938 | 96.51 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0868244 | 2.36261 | 19055.763 | 69.00 |
| ^1B3g | 2 | 0.4701522 | 12.79349 | 103186.481 | 27.66 |
| ^1B3g | 3 | 0.7094695 | 19.30565 | 155710.563 | 89.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0818156 | 2.22632 | 17956.448 | 92.37 |
| ^3B3g | 2 | 0.3840566 | 10.45071 | 84290.687 | 51.19 |
| ^3B3g | 3 | 0.6901342 | 18.77951 | 151466.938 | 96.51 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1468219 | 3.99523 | 32223.678 | 0.03 |
| ^1Au | 2 | 0.5076153 | 13.81291 | 111408.670 | 0.09 |
| ^1Au | 3 | 0.7921465 | 21.55540 | 173856.067 | 1.66 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1482919 | 4.03523 | 32546.317 | 0.14 |
| ^3Au | 2 | 0.4240107 | 11.53792 | 93059.582 | 0.23 |
| ^3Au | 3 | 0.7746651 | 21.07971 | 170019.343 | 6.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1972664517
2 ^1Ag -199.1936034570
3 ^1Ag -198.8338248069
1 ^3Ag -198.5516407689
2 ^3Ag -198.5434125661
3 ^3Ag -198.5307467472
1 ^1B3u -199.2767063913
2 ^1B3u -198.8351289635
3 ^1B3u -198.5816239951
1 ^3B3u -199.2984108023
2 ^3B3u -198.9104195583
3 ^3B3u -198.6164147685
1 ^1B2u -199.2767063913
2 ^1B2u -198.8351289635
3 ^1B2u -198.5816239951
1 ^3B2u -199.2984108023
2 ^3B2u -198.9104195583
3 ^3B2u -198.6164147685
1 ^1B1g -199.1972678885
2 ^1B1g -198.8180666257
3 ^1B1g -198.5347445903
1 ^3B1g -199.2023490040
2 ^3B1g -198.8979742653
3 ^3B1g -198.5480934765
1 ^1B1u -198.9127197111
2 ^1B1u -198.8285276774
3 ^1B1u -198.7545258549
1 ^3B1u -199.2562006306
2 ^3B1u -199.1878534467
3 ^3B1u -199.1866593730
1 ^1B2g -199.2493213860
2 ^1B2g -198.8659936252
3 ^1B2g -198.6266762986
1 ^3B2g -199.2543302327
2 ^3B2g -198.9520892013
3 ^3B2g -198.6460116788
1 ^1B3g -199.2493213860
2 ^1B3g -198.8659936252
3 ^1B3g -198.6266762986
1 ^3B3g -199.2543302327
2 ^3B3g -198.9520892013
3 ^3B3g -198.6460116788
1 ^1Au -199.1893239529
2 ^1Au -198.8285305755
3 ^1Au -198.5439992968
1 ^3Au -199.1878539001
2 ^3Au -198.9121351759
3 ^3Au -198.5614806990
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 117609.608 29518.926
Date and time (Linux) : Thu Jan 23 04:29:46 2020
Host name : nazare049.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 32 hours 40 minutes 13 seconds
Total wall time used in DALTON: 8 hours 12 minutes 0 seconds
Date and time (Linux) : Thu Jan 23 04:29:46 2020
Host name : nazare049.cluster
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