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BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-28.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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) : Thu Jan 23 09:18:56 2020
Host name : nazare034.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.MAX IT
100
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.40000000 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 1.4000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
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: 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.854771 0.000000 1.000000 0.000000
IC 20.854771 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 24233.26 MHz ( 0.808334 cm-1)
@ Nuclear repulsion energy : 28.928571428571 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 2.41 seconds
Total CPU time used in HERMIT: 2.60 seconds
Total wall time used in HERMIT: 0.66 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
-26.385084 -1.755111 -0.795361
Huckel EHT eigenvalues for symmetry : 2
-0.791828
Huckel EHT eigenvalues for symmetry : 3
-0.791828
Huckel EHT eigenvalues for symmetry : 5
-26.384489 -1.469612 -0.580743
Huckel EHT eigenvalues for symmetry : 6
-0.668172
Huckel EHT eigenvalues for symmetry : 7
-0.668172
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 09:18:57 2020
Host name : nazare034.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 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -198.649921318 2.03D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002006
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.750990716 4.00D-01 -1.01D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000614
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.756127294 7.85D-02 -5.14D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001988
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.756630891 2.92D-02 -5.04D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001334
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.756673474 6.39D-03 -4.26D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001559
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.756675472 7.85D-04 -2.00D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001508
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.756675513 7.57D-05 -4.13D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001511
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.756675513 7.75D-06 -3.43D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001511
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.756675513 8.32D-07 -5.85D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.756675513401 8.32D-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 -26.43356680 -1.73337435 -0.72574347 0.45377268 0.66317637
1.44802448 1.88972610 1.99450124 2.23530662 3.95591832
4.16449620 5.07808617 5.20304920 5.29316830 6.33635170
11.19788088 11.63554008 11.69727455 11.91608751 14.23083077
14.76235753 14.89048294 14.98605903
2 B3u -0.79797809 0.55057140 1.39492952 2.07357400 4.10944733
4.43374729 5.11632188 5.36156801 11.47954168 11.84968549
14.28149575 14.83548418 15.12986102 15.17935489 31.27034136
33.78897836
3 B2u -0.79797809 0.55057140 1.39492952 2.07357400 4.10944733
4.43374729 5.11632188 5.36156801 11.47954168 11.84968549
14.28149575 14.83548418 15.12986102 15.17935489 31.27034136
33.78897836
4 B1g 1.44802448 4.16449620 5.20304920 11.69727455 11.91608751
14.89048294 14.98605903 31.19657082
5 B1u -26.43335617 -1.51430405 0.03871895 0.52672862 0.89280678
1.70884190 2.01980217 2.32868449 3.29969363 4.82590473
5.10470673 5.36578392 5.40968387 5.90094213 7.34098325
11.24762849 11.92000135 12.04120562 12.66014986 14.54479488
14.90614914 15.34896335
6 B2g -0.67867635 0.66054817 2.09478285 2.31352587 4.55018995
5.16486523 5.26119462 6.05920574 11.90932763 12.44937022
14.37033502 14.87678027 15.19023101 16.09210556 31.51274757
34.15691067
7 B3g -0.67867635 0.66054817 2.09478285 2.31352587 4.55018995
5.16486523 5.26119462 6.05920574 11.90932763 12.44937022
14.37033502 14.87678027 15.19023101 16.09210556 31.51274757
34.15691067
8 Au 1.70884190 4.82590473 5.36578392 11.92000135 12.04120562
14.90614914 15.37344873 31.36021995
E(LUMO) : 0.03871895 au (symmetry 5)
- E(HOMO) : -0.67867635 au (symmetry 6)
------------------------------------------
gap : 0.71739530 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.583 0.316
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.756675513401
@ Nuclear repulsion: 28.928571428571
@ Electronic energy: -227.685246941972
@ Final gradient norm: 0.000000832258
Date and time (Linux) : Thu Jan 23 09:18:57 2020
Host name : nazare034.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0054 0.0024 0.0867 -0.0201 -0.0000 0.1084
2 F :s 0.0041 0.6558 0.1488 0.0528 -0.0340 -0.0000 0.7660
3 F :s -0.0001 0.0019 -0.0033 -0.8670 0.2363 0.0000 -1.0202
4 F :s -0.0014 0.0049 -0.0049 0.0445 0.0138 -0.0000 1.3792
5 F :s -0.0017 -0.0264 0.0880 3.1115 -0.5366 -0.0000 1.2707
6 F :pz -0.0043 -0.0702 0.6335 -0.0787 -0.2607 0.0000 -0.0733
7 F :pz 0.0021 -0.0017 -0.0096 0.1063 0.6186 0.0000 0.4741
8 F :pz 0.0027 0.0008 0.0266 -0.5354 -2.7759 -0.0000 -2.1648
9 F :pz 0.0010 0.0102 -0.0060 0.3051 1.3299 -0.0000 0.5820
10 F :dxx -0.0006 0.0014 0.0008 -0.0317 0.0067 -0.0035 -0.0321
11 F :dyy -0.0006 0.0014 0.0008 -0.0317 0.0067 0.0035 -0.0321
12 F :dzz -0.0001 0.0016 -0.0018 -0.0315 0.0081 0.0000 -0.0367
13 F :dxx 0.0013 -0.0019 0.0003 -0.0586 0.0137 -0.0276 -0.0505
14 F :dyy 0.0013 -0.0019 0.0003 -0.0586 0.0137 0.0276 -0.0505
15 F :dzz -0.0008 0.0008 -0.0031 -0.0634 0.0258 -0.0000 -0.1222
16 F :dxx 0.0001 0.0008 -0.0025 -0.5703 0.1532 -0.3543 -0.3547
17 F :dyy 0.0001 0.0008 -0.0025 -0.5703 0.1532 0.3543 -0.3547
18 F :dzz 0.0001 0.0068 -0.0214 -0.5769 0.1770 0.0000 -0.8668
19 F :fxxz -0.0001 -0.0001 0.0001 0.0032 0.0122 -0.0010 0.0074
20 F :fyyz -0.0001 -0.0001 0.0001 0.0032 0.0122 0.0010 0.0074
21 F :fzzz -0.0001 -0.0002 0.0008 0.0033 0.0113 0.0000 0.0118
22 F :fxxz -0.0001 0.0001 -0.0027 0.0576 0.2825 0.0098 0.2396
23 F :fyyz -0.0001 0.0001 -0.0027 0.0576 0.2825 -0.0098 0.2396
24 F :fzzz -0.0002 -0.0021 0.0011 0.0553 0.2889 0.0000 0.2108
25 F :g500 -0.0002 0.0002 0.0001 -0.0107 0.0030 0.0076 -0.0154
26 F :g500 -0.0003 0.0005 0.0002 -0.0214 0.0060 0.0000 -0.0308
27 F :g500 -0.0001 0.0005 -0.0000 -0.0202 0.0031 0.0069 -0.0207
28 F :g500 -0.0002 0.0002 0.0001 -0.0107 0.0030 -0.0076 -0.0154
29 F :g500 -0.0001 0.0005 -0.0000 -0.0202 0.0031 -0.0069 -0.0207
Orbital 8 9 10 11 12 13
1 F :s -0.2070 0.0015 0.0819 -0.0000 -0.3682 -0.0000
2 F :s -1.1626 0.0823 0.0702 -0.0000 -0.7985 -0.0000
3 F :s 2.0855 -0.1117 -1.4002 0.0000 4.9582 0.0000
4 F :s -2.0795 0.1878 2.3739 -0.0000 -8.0194 -0.0000
5 F :s -3.3935 -0.0403 0.6545 -0.0000 -2.5947 0.0000
6 F :pz -0.0834 -0.7429 0.3935 0.0000 0.2952 0.0000
7 F :pz 0.2482 -1.7456 -0.5719 -0.0000 -0.5805 -0.0000
8 F :pz -0.9501 7.1192 2.5558 -0.0000 3.1952 -0.0000
9 F :pz 0.3908 -0.7982 -0.3169 0.0000 -0.3415 -0.0000
10 F :dxx 0.0701 -0.0009 -0.0564 -0.0036 0.1530 0.0739
11 F :dyy 0.0701 -0.0009 -0.0564 0.0036 0.1530 -0.0739
12 F :dzz 0.0642 0.0031 0.0050 0.0000 0.1585 0.0000
13 F :dxx 0.1650 -0.0031 -0.0742 -0.0053 0.3701 0.0217
14 F :dyy 0.1650 -0.0031 -0.0742 0.0053 0.3701 -0.0217
15 F :dzz 0.1219 -0.0277 -0.1941 0.0000 0.3678 -0.0000
16 F :dxx 1.3145 -0.0538 -0.2644 -0.0255 1.3015 -0.2357
17 F :dyy 1.3145 -0.0538 -0.2644 0.0255 1.3015 0.2357
18 F :dzz 0.8855 -0.0338 -0.4928 0.0000 1.2870 -0.0000
19 F :fxxz 0.0007 -0.0285 -0.0321 0.0349 -0.0357 0.0014
20 F :fyyz 0.0007 -0.0285 -0.0321 -0.0349 -0.0357 -0.0014
21 F :fzzz 0.0035 -0.0286 -0.0139 0.0000 -0.0318 0.0000
22 F :fxxz 0.1021 -0.7630 -0.2269 -0.3535 -0.4529 -0.0299
23 F :fyyz 0.1021 -0.7630 -0.2269 0.3535 -0.4529 0.0299
24 F :fzzz 0.1005 -0.7991 -0.5162 0.0000 -0.4937 0.0000
25 F :g500 0.0222 -0.0020 -0.0290 -0.0023 0.0544 0.0479
26 F :g500 0.0444 -0.0041 -0.0580 0.0000 0.1088 -0.0000
27 F :g500 0.0480 0.0030 -0.0119 0.0027 0.1108 0.0490
28 F :g500 0.0222 -0.0020 -0.0290 0.0023 0.0544 -0.0479
29 F :g500 0.0480 0.0030 -0.0119 -0.0027 0.1108 -0.0490
30 F :g500 0.0271 0.0035 0.0201 0.0000 0.0573 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6900 -0.3444 -0.1584 -0.7064 0.0360 0.0000 0.5808
2 F :px -0.0059 0.4997 -0.1359 -1.6139 -0.3060 -0.0000 -1.2633
3 F :px 0.0015 -2.3748 0.6068 6.9733 1.5432 0.0000 6.8851
4 F :px -0.0173 1.0968 -0.0901 -0.6763 -0.1877 -0.0000 -0.6748
5 F :dxz -0.0013 -0.0002 -0.0093 0.0020 0.0209 -0.0000 -0.0242
6 F :dxz -0.0028 0.0027 -0.0525 0.0069 -0.0214 -0.0000 -0.0222
7 F :dxz -0.0100 0.0217 -0.6251 0.1463 -0.1619 0.0000 0.1100
8 F :fxxx 0.0002 0.0124 -0.0036 -0.0315 -0.0215 0.0140 -0.0718
9 F :fxyy 0.0002 0.0124 -0.0036 -0.0315 -0.0215 -0.0419 -0.0718
10 F :fxzz 0.0008 0.0113 -0.0005 -0.0322 0.0257 -0.0000 -0.0747
11 F :fxxx -0.0011 0.2468 -0.0630 -0.7551 -0.0945 -0.1500 -1.0414
12 F :fxyy -0.0011 0.2468 -0.0630 -0.7551 -0.0945 0.4500 -1.0414
13 F :fxzz 0.0029 0.2500 -0.0700 -0.7568 -0.6232 -0.0000 -0.9945
14 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 0.0009 -0.0161
15 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 -0.0028 -0.0161
16 F :g500 -0.0003 -0.0013 0.0116 -0.0011 0.0257 0.0000 -0.0114
Orbital 8 9 10 11
1 F :px 0.0769 0.4017 0.0000 5.3093
2 F :px -0.1285 -0.2895 -0.0000 -2.5272
3 F :px 0.8747 -0.1835 -0.0000 -5.8244
4 F :px -0.0970 -0.0917 -0.0000 -1.0768
5 F :dxz 0.1452 0.0290 0.0000 -0.0102
6 F :dxz 0.0595 -0.0084 -0.0000 0.1242
7 F :dxz -0.4424 0.0105 0.0000 -0.0027
8 F :fxxx -0.0120 0.0164 -0.0005 0.0573
9 F :fxyy -0.0120 0.0164 0.0016 0.0573
10 F :fxzz -0.0135 -0.0052 0.0000 0.0006
11 F :fxxx -0.1595 0.0109 -0.0014 0.5631
12 F :fxyy -0.1595 0.0109 0.0043 0.5631
13 F :fxzz -0.0770 -0.0243 0.0000 0.5808
14 F :g500 0.0889 0.1617 -0.1442 -0.0282
15 F :g500 0.0889 0.1617 0.4327 -0.0282
16 F :g500 0.0987 -0.2133 0.0000 0.0002
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6900 -0.3444 -0.1584 -0.7064 0.0360 0.0000 0.5808
2 F :py -0.0059 0.4997 -0.1359 -1.6139 -0.3060 -0.0000 -1.2633
3 F :py 0.0015 -2.3748 0.6068 6.9733 1.5432 0.0000 6.8851
4 F :py -0.0173 1.0968 -0.0901 -0.6763 -0.1877 -0.0000 -0.6748
5 F :dyz -0.0013 -0.0002 -0.0093 0.0020 0.0209 -0.0000 -0.0242
6 F :dyz -0.0028 0.0027 -0.0525 0.0069 -0.0214 -0.0000 -0.0222
7 F :dyz -0.0100 0.0217 -0.6251 0.1463 -0.1619 0.0000 0.1100
8 F :fxxy 0.0002 0.0124 -0.0036 -0.0315 -0.0215 -0.0419 -0.0718
9 F :fyyy 0.0002 0.0124 -0.0036 -0.0315 -0.0215 0.0140 -0.0718
10 F :fyzz 0.0008 0.0113 -0.0005 -0.0322 0.0257 -0.0000 -0.0747
11 F :fxxy -0.0011 0.2468 -0.0630 -0.7551 -0.0945 0.4500 -1.0414
12 F :fyyy -0.0011 0.2468 -0.0630 -0.7551 -0.0945 -0.1500 -1.0414
13 F :fyzz 0.0029 0.2500 -0.0700 -0.7568 -0.6232 -0.0000 -0.9945
14 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 -0.0028 -0.0161
15 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 0.0009 -0.0161
16 F :g500 -0.0003 -0.0013 0.0116 -0.0011 0.0257 0.0000 -0.0114
Orbital 8 9 10 11
1 F :py 0.0769 0.4017 0.0000 5.3093
2 F :py -0.1285 -0.2895 -0.0000 -2.5272
3 F :py 0.8747 -0.1835 -0.0000 -5.8244
4 F :py -0.0970 -0.0917 -0.0000 -1.0768
5 F :dyz 0.1452 0.0290 0.0000 -0.0102
6 F :dyz 0.0595 -0.0084 -0.0000 0.1242
7 F :dyz -0.4424 0.0105 0.0000 -0.0027
8 F :fxxy -0.0120 0.0164 0.0016 0.0573
9 F :fyyy -0.0120 0.0164 -0.0005 0.0573
10 F :fyzz -0.0135 -0.0052 0.0000 0.0006
11 F :fxxy -0.1595 0.0109 0.0043 0.5631
12 F :fyyy -0.1595 0.0109 -0.0014 0.5631
13 F :fyzz -0.0770 -0.0243 0.0000 0.5808
14 F :g500 0.0889 0.1617 0.4327 -0.0282
15 F :g500 0.0889 0.1617 -0.1442 -0.0282
16 F :g500 0.0987 -0.2133 0.0000 0.0002
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0070 0.0071 0.1478 -0.0078 -0.0000 -0.1805 0.0227
2 F :dxy 0.0553 0.0105 0.0435 0.0578 0.0000 3.9982 -0.3861
3 F :dxy 0.7086 0.0511 -0.4714 -0.0179 0.0000 0.1046 -0.0340
4 F :fxyz 0.0021 -0.0698 0.0028 0.0244 0.0000 0.0707 0.8050
5 F :fxyz -0.0195 0.7071 -0.0597 0.0238 0.0000 -0.0207 -0.3234
6 F :g500 -0.0151 0.0046 0.0958 -0.0826 -0.2041 -0.5049 0.0537
7 F :g500 -0.0151 0.0046 0.0958 -0.0826 0.2041 -0.5049 0.0537
8 F :g500 -0.0137 -0.0054 0.0981 0.4544 0.0000 -0.5133 0.0289
Orbital 8
1 F :dxy -3.7849
2 F :dxy 15.3279
3 F :dxy -0.4334
6 F :g500 -1.6349
7 F :g500 -1.6349
8 F :g500 -1.6372
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0042 0.0015 -0.0422 0.0876 -0.0000 -0.1236
2 F :s 0.0041 0.7073 -0.1967 -0.0285 0.1353 0.0000 -0.7370
3 F :s -0.0001 0.0098 -0.0183 0.4095 -1.0614 0.0000 1.2262
4 F :s -0.0014 -0.0001 0.0272 -0.2042 -0.9670 -0.0000 -1.6268
5 F :s -0.0015 0.0028 -0.2625 -0.6303 7.9028 -0.0000 -0.8406
6 F :pz -0.0043 0.0826 0.7048 0.3640 0.1086 0.0000 -0.5935
7 F :pz 0.0025 -0.0006 0.0403 -0.3666 -0.3332 -0.0000 -0.9247
8 F :pz 0.0020 -0.0103 -0.1986 1.8357 1.5219 -0.0000 4.3110
9 F :pz 0.0009 -0.0099 0.3655 -1.4425 -2.6439 0.0000 -0.9554
10 F :dxx -0.0006 0.0022 -0.0018 0.0158 -0.0318 -0.0030 0.0406
11 F :dyy -0.0006 0.0022 -0.0018 0.0158 -0.0318 0.0030 0.0406
12 F :dzz -0.0001 0.0006 -0.0001 0.0140 -0.0368 0.0000 0.0371
13 F :dxx 0.0013 -0.0010 -0.0017 0.0266 -0.0756 -0.0362 0.0760
14 F :dyy 0.0013 -0.0010 -0.0017 0.0266 -0.0756 0.0362 0.0760
15 F :dzz -0.0008 0.0001 0.0001 0.0319 -0.0772 -0.0000 0.1165
16 F :dxx 0.0000 0.0047 -0.0038 0.2131 -0.9287 -0.3908 0.4981
17 F :dyy 0.0000 0.0047 -0.0038 0.2131 -0.9287 0.3908 0.4981
18 F :dzz 0.0002 0.0003 0.0010 0.3008 -0.8767 -0.0000 0.9809
19 F :fxxz -0.0001 -0.0000 0.0015 -0.0113 -0.0064 0.0012 -0.0267
20 F :fyyz -0.0001 -0.0000 0.0015 -0.0113 -0.0064 -0.0012 -0.0267
21 F :fzzz -0.0001 0.0002 0.0018 -0.0092 -0.0054 0.0000 -0.0226
22 F :fxxz -0.0000 0.0004 0.0228 -0.1856 -0.1514 -0.0085 -0.4626
23 F :fyyz -0.0000 0.0004 0.0228 -0.1856 -0.1514 0.0085 -0.4626
24 F :fzzz -0.0001 0.0010 0.0237 -0.1922 -0.1501 0.0000 -0.4827
25 F :g500 -0.0002 0.0004 -0.0005 0.0059 -0.0104 0.0081 0.0175
26 F :g500 -0.0003 0.0009 -0.0009 0.0118 -0.0208 -0.0000 0.0351
27 F :g500 -0.0001 0.0006 -0.0003 0.0080 -0.0255 0.0080 0.0211
28 F :g500 -0.0002 0.0004 -0.0005 0.0059 -0.0104 -0.0081 0.0175
29 F :g500 -0.0001 0.0006 -0.0003 0.0080 -0.0255 -0.0080 0.0211
30 F :g500 0.0000 0.0001 0.0001 0.0032 -0.0141 0.0000 0.0069
Orbital 8 9 10 11 12
1 F :s 0.1951 0.0666 -0.0000 0.2357 0.0000
2 F :s 1.1153 0.3621 -0.0000 0.4598 0.0000
3 F :s -2.2265 -1.1530 0.0000 -3.3698 -0.0000
4 F :s 0.8869 1.6858 -0.0000 5.5053 -0.0000
5 F :s 8.4055 0.0959 -0.0000 1.5767 -0.0000
6 F :pz -0.1723 -0.0957 -0.0000 -0.3439 -0.0000
7 F :pz -0.4881 -2.9882 0.0000 0.7927 0.0000
8 F :pz 2.1839 11.6213 0.0000 -4.8407 -0.0000
9 F :pz -2.0901 -0.0214 0.0000 0.6051 0.0000
10 F :dxx -0.0661 -0.0306 -0.0210 -0.1179 -0.0761
11 F :dyy -0.0661 -0.0306 0.0210 -0.1179 0.0761
12 F :dzz -0.0668 -0.0123 0.0000 -0.0660 -0.0000
13 F :dxx -0.1861 -0.0493 -0.0073 -0.2515 -0.0076
14 F :dyy -0.1861 -0.0493 0.0073 -0.2515 0.0076
15 F :dzz -0.1160 -0.1705 0.0000 -0.2606 0.0000
16 F :dxx -1.7474 -0.2539 0.0374 -0.8079 0.2826
17 F :dyy -1.7474 -0.2539 -0.0374 -0.8079 -0.2826
18 F :dzz -1.1401 -1.8623 0.0000 -1.0426 0.0000
19 F :fxxz -0.0103 -0.0268 -0.0287 0.0590 0.0092
20 F :fyyz -0.0103 -0.0268 0.0287 0.0590 -0.0092
21 F :fzzz -0.0081 -0.0266 -0.0000 0.0538 -0.0000
22 F :fxxz -0.2260 -1.1681 0.3658 0.7309 -0.1277
23 F :fyyz -0.2260 -1.1681 -0.3658 0.7309 0.1277
24 F :fzzz -0.2246 -1.1854 -0.0000 0.7325 0.0000
25 F :g500 -0.0198 -0.0192 -0.0143 -0.0473 -0.0483
26 F :g500 -0.0397 -0.0384 -0.0000 -0.0946 0.0000
27 F :g500 -0.0552 -0.0081 -0.0100 -0.0582 -0.0527
28 F :g500 -0.0198 -0.0192 0.0143 -0.0473 0.0483
29 F :g500 -0.0552 -0.0081 0.0100 -0.0582 0.0527
30 F :g500 -0.0323 0.0062 0.0000 -0.0140 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7445 -0.3054 -0.3689 -0.5581 0.0000 0.5157 -0.3898
2 F :px -0.0032 0.5711 -0.9690 -1.5728 -0.0000 -1.0053 1.1592
3 F :px -0.0056 -2.6458 4.1821 6.5879 0.0000 5.1794 -5.8526
4 F :px 0.0084 1.6211 -0.9340 -0.6489 0.0000 -0.5579 0.7745
5 F :dxz -0.0001 0.0024 0.0012 0.0014 0.0000 0.0874 0.1066
6 F :dxz -0.0003 0.0008 0.0920 -0.0563 0.0000 -0.0024 -0.0058
7 F :dxz 0.0020 -0.0034 0.8217 -0.5975 -0.0000 -0.2860 -0.2817
8 F :fxxx 0.0001 0.0126 -0.0177 -0.0270 0.0135 -0.0545 0.0498
9 F :fxyy 0.0001 0.0126 -0.0177 -0.0270 -0.0404 -0.0545 0.0498
10 F :fxzz 0.0008 0.0120 -0.0196 -0.0266 -0.0000 -0.0396 0.0640
11 F :fxxx 0.0003 0.2732 -0.4499 -0.7058 -0.1515 -0.7292 0.8785
12 F :fxyy 0.0003 0.2732 -0.4499 -0.7058 0.4546 -0.7292 0.8785
13 F :fxzz 0.0011 0.2715 -0.4286 -0.7274 -0.0000 -0.9596 0.6347
14 F :g500 0.0000 0.0008 -0.0179 0.0137 -0.0002 0.0593 0.0672
15 F :g500 0.0000 0.0008 -0.0179 0.0137 0.0007 0.0593 0.0672
16 F :g500 0.0001 0.0015 -0.0169 0.0109 0.0000 0.0485 0.0640
Orbital 8 9 10 11
1 F :px -0.0221 -0.0000 0.5698 5.2584
2 F :px 0.5062 0.0000 -0.2511 -2.3986
3 F :px -1.9871 -0.0000 -0.9065 -6.0769
4 F :px -0.0623 -0.0000 -0.1126 -0.9875
5 F :dxz -0.1157 0.0000 0.0264 -0.0071
6 F :dxz 0.0666 -0.0000 -0.2097 -0.0332
7 F :dxz 0.9231 0.0000 0.1588 0.0002
8 F :fxxx 0.0002 0.0023 0.0419 0.0312
9 F :fxyy 0.0002 -0.0068 0.0419 0.0312
10 F :fxzz 0.0369 -0.0000 -0.0793 0.0728
11 F :fxxx 0.3645 -0.0000 0.0995 0.5989
12 F :fxyy 0.3645 0.0001 0.0995 0.5989
13 F :fxzz -0.2794 0.0000 0.0374 0.5882
14 F :g500 -0.0685 -0.1444 -0.1446 0.0195
15 F :g500 -0.0685 0.4333 -0.1446 0.0195
16 F :g500 -0.0905 0.0000 0.2331 -0.0124
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7445 -0.3054 -0.3689 -0.5581 0.0000 0.5157 -0.3898
2 F :py -0.0032 0.5711 -0.9690 -1.5728 -0.0000 -1.0053 1.1592
3 F :py -0.0056 -2.6458 4.1821 6.5879 0.0000 5.1794 -5.8526
4 F :py 0.0084 1.6211 -0.9340 -0.6489 0.0000 -0.5579 0.7745
5 F :dyz -0.0001 0.0024 0.0012 0.0014 0.0000 0.0874 0.1066
6 F :dyz -0.0003 0.0008 0.0920 -0.0563 0.0000 -0.0024 -0.0058
7 F :dyz 0.0020 -0.0034 0.8217 -0.5975 -0.0000 -0.2860 -0.2817
8 F :fxxy 0.0001 0.0126 -0.0177 -0.0270 -0.0404 -0.0545 0.0498
9 F :fyyy 0.0001 0.0126 -0.0177 -0.0270 0.0135 -0.0545 0.0498
10 F :fyzz 0.0008 0.0120 -0.0196 -0.0266 -0.0000 -0.0396 0.0640
11 F :fxxy 0.0003 0.2732 -0.4499 -0.7058 0.4546 -0.7292 0.8785
12 F :fyyy 0.0003 0.2732 -0.4499 -0.7058 -0.1515 -0.7292 0.8785
13 F :fyzz 0.0011 0.2715 -0.4286 -0.7274 -0.0000 -0.9596 0.6347
14 F :g500 0.0000 0.0008 -0.0179 0.0137 0.0007 0.0593 0.0672
15 F :g500 0.0000 0.0008 -0.0179 0.0137 -0.0002 0.0593 0.0672
16 F :g500 0.0001 0.0015 -0.0169 0.0109 0.0000 0.0485 0.0640
Orbital 8 9 10 11
1 F :py -0.0221 -0.0000 0.5698 5.2584
2 F :py 0.5062 0.0000 -0.2511 -2.3986
3 F :py -1.9871 -0.0000 -0.9065 -6.0769
4 F :py -0.0623 -0.0000 -0.1126 -0.9875
5 F :dyz -0.1157 0.0000 0.0264 -0.0071
6 F :dyz 0.0666 -0.0000 -0.2097 -0.0332
7 F :dyz 0.9231 0.0000 0.1588 0.0002
8 F :fxxy 0.0002 -0.0068 0.0419 0.0312
9 F :fyyy 0.0002 0.0023 0.0419 0.0312
10 F :fyzz 0.0369 -0.0000 -0.0793 0.0728
11 F :fxxy 0.3645 0.0001 0.0995 0.5989
12 F :fyyy 0.3645 -0.0000 0.0995 0.5989
13 F :fyzz -0.2794 0.0000 0.0374 0.5882
14 F :g500 -0.0685 0.4333 -0.1446 0.0195
15 F :g500 -0.0685 -0.1444 -0.1446 0.0195
16 F :g500 -0.0905 0.0000 0.2331 -0.0124
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0060 -0.0420 0.1521 -0.0000 0.0027 -0.1906 0.0493
2 F :dxy 0.0723 -0.0145 0.0152 0.0000 -0.0848 3.9893 -0.8243
3 F :dxy 0.7816 0.0747 -0.5653 0.0000 0.0327 0.1264 -0.0706
4 F :fxyz -0.0024 -0.0573 -0.0184 -0.0000 -0.0510 -0.1550 -0.8109
5 F :fxyz 0.0170 0.7316 0.2554 0.0000 -0.0188 0.0604 0.3991
6 F :g500 -0.0162 -0.0286 0.0966 -0.2041 -0.0696 -0.5060 0.1132
7 F :g500 -0.0162 -0.0286 0.0966 0.2041 -0.0696 -0.5060 0.1132
8 F :g500 -0.0159 -0.0199 0.1053 0.0000 0.4718 -0.5019 0.0657
Orbital 8
1 F :dxy -3.7925
2 F :dxy 15.3447
3 F :dxy -0.4718
5 F :fxyz 0.0111
6 F :g500 -1.6349
7 F :g500 -1.6349
8 F :g500 -1.6342
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Thu Jan 23 09:18:57 2020
Host name : nazare034.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 -26.4336
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4334
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 : -199.3389130239016538
Iter. 1: Coupled cluster CC2 energy : -199.3388804101988683
Iter. 2: Coupled cluster CC2 energy : -199.3471945045776010
Iter. 3: Coupled cluster CC2 energy : -199.3489911248573492
Iter. 4: Coupled cluster CC2 energy : -199.3489016688191953
Iter. 5: Coupled cluster CC2 energy : -199.3488858099450169
Iter. 6: Coupled cluster CC2 energy : -199.3488975900580726
Iter. 7: Coupled cluster CC2 energy : -199.3488973438657581
Iter. 8: Coupled cluster CC2 energy : -199.3488973343100383
CC2 energy converged to within 0.10D-07 is -199.348897334310
Final 2-norm of the CC vector function: 7.15612271D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7566755134
Total MP2 energy: -199.3389130239
Total CC2 energy: -199.3488973343
+--------------------------------------------+
! 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.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8731504378 23.7596320362
2 0.8736111429 23.7721684602
3 0.8888011882 24.1855106183
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.475746896506536
@@ 1 2 -198.475286191386118
@@ 1 3 -198.460096146113727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3033 %
Double Excitation Contribution : 6.6967 %
||T1||/||T2|| : 3.7327
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 | | 0.680561 |
| 3 3 | 1 1 | 70 | | -0.680561 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.133024 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.133024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.193187
Printed all double excitations greater than 0.051756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6203 %
Double Excitation Contribution : 6.3797 %
||T1||/||T2|| : 3.8308
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 | | 0.705158 |
| 2 2 | 1 1 | 55 | | -0.405092 |
| 3 3 | 1 1 | 70 | | -0.405092 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.065998 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.100100 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.100100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.193515
Printed all double excitations greater than 0.050516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0916 %
Double Excitation Contribution : 6.9084 %
||T1||/||T2|| : 3.6709
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 | | 0.613963 |
| 2 2 | 1 1 | 55 | | 0.340371 |
| 3 3 | 1 1 | 70 | | 0.340371 |
| 6 6 | 1 1 | 113 | | -0.382414 |
| 7 7 | 1 1 | 128 | | -0.382414 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.083803 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.083803 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.093170 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.093170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192968
Printed all double excitations greater than 0.052568
--------------------------
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.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8202329650 22.3196743530
2 0.8541871077 23.2436135739
3 0.8552618592 23.2728590509
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.528664369282609
@@ 1 2 -198.494710226643065
@@ 1 3 -198.493635475107311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5614 %
Double Excitation Contribution (+/-): 0.5982 % / 0.8404 %
||T1||/||T2|| : 8.2771
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 | | -0.554763 |
| 3 3 | 1 1 | 70 | | -0.554763 |
| 5 5 | 1 1 | 85 | | -0.248445 |
| 6 6 | 1 1 | 113 | | -0.366187 |
| 7 7 | 1 1 | 128 | | -0.366187 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.032881 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.032881 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.044634 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.044634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7221 %
Double Excitation Contribution (+/-): 0.3527 % / 0.9251 %
||T1||/||T2|| : 8.7896
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 | | 0.808067 |
| 5 5 | 1 1 | 85 | | -0.545753 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.028981 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.032236 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.031748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9961 %
Double Excitation Contribution (+/-): 0.7267 % / 1.2771 %
||T1||/||T2|| : 6.9931
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 | | -0.644752 |
| 3 3 | 1 1 | 70 | | 0.644752 |
| 6 6 | 1 1 | 113 | | -0.266486 |
| 7 7 | 1 1 | 128 | | 0.266486 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.048841 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.048841 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.054207 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.054207 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.030901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197986
Printed all double excitations greater than 0.028312
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1458061344 3.9675867435
2 0.7438231407 20.2404572659
3 0.7743948893 21.0723568619
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.203091199904208
@@ 2 2 -198.605074193607777
@@ 2 3 -198.574502445048637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9245 %
Double Excitation Contribution : 5.0755 %
||T1||/||T2|| : 4.3246
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 | | 0.963172 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.156531 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.048434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194858
Printed all double excitations greater than 0.045058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9030 %
Double Excitation Contribution : 7.0970 %
||T1||/||T2|| : 3.6181
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 | | 0.953521 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.153359 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.054183 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.073270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.192772
Printed all double excitations greater than 0.053280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3964 %
Double Excitation Contribution : 7.6036 %
||T1||/||T2|| : 3.4859
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 | | 0.955028 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.187211 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.057396 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.059775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192246
Printed all double excitations greater than 0.055149
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1026591234 2.7934968496
2 0.7285152201 19.8239075557
3 0.7590557829 20.6549585462
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.246238210906483
@@ 2 2 -198.620382114254454
@@ 2 3 -198.589841551378157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6178 %
Double Excitation Contribution (+/-): 0.3132 % / 1.0690 %
||T1||/||T2|| : 8.4468
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 | | 0.979151 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.065699 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.026475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0261 %
Double Excitation Contribution (+/-): 0.7044 % / 1.2695 %
||T1||/||T2|| : 7.0471
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 | | -0.391090 |
| 5 6 | 2 1 | 82 | | 0.895125 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.059978 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.060714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0873 %
Double Excitation Contribution (+/-): 1.5741 % / 2.3386 %
||T1||/||T2|| : 4.9556
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 | | 0.897022 |
| 5 6 | 2 1 | 82 | | 0.358717 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.090312 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.052948 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054715 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.101542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196048
Printed all double excitations greater than 0.039561
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1458061344 3.9675867435
2 0.7438231407 20.2404572659
3 0.7743948893 21.0723568619
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.203091199904208
@@ 3 2 -198.605074193607777
@@ 3 3 -198.574502445048637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9245 %
Double Excitation Contribution : 5.0755 %
||T1||/||T2|| : 4.3246
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 | | 0.963172 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.156531 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.048434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194858
Printed all double excitations greater than 0.045058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9030 %
Double Excitation Contribution : 7.0970 %
||T1||/||T2|| : 3.6181
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 | | 0.953521 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.153359 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.054183 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.073270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.192772
Printed all double excitations greater than 0.053280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3964 %
Double Excitation Contribution : 7.6036 %
||T1||/||T2|| : 3.4859
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 | | 0.955028 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.187211 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.057396 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.059775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192246
Printed all double excitations greater than 0.055149
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1026591234 2.7934968496
2 0.7285152201 19.8239075557
3 0.7590557829 20.6549585462
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.246238210906455
@@ 3 2 -198.620382114254454
@@ 3 3 -198.589841551378157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6178 %
Double Excitation Contribution (+/-): 0.3132 % / 1.0690 %
||T1||/||T2|| : 8.4468
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 | | 0.979151 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.065699 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.026475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0261 %
Double Excitation Contribution (+/-): 0.7044 % / 1.2695 %
||T1||/||T2|| : 7.0471
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 | | -0.391090 |
| 5 7 | 2 1 | 90 | | 0.895125 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.059978 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.060714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0873 %
Double Excitation Contribution (+/-): 1.5741 % / 2.3386 %
||T1||/||T2|| : 4.9556
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 | | 0.897022 |
| 5 7 | 2 1 | 90 | | 0.358717 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.090312 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.052948 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054715 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.101542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196048
Printed all double excitations greater than 0.039561
*******************************************************************************
--------------------------
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. 55
Start vector guessed from diagonal
... selected element no. 70
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 0.8731503469 23.7596295637
2 0.8746175936 23.7995553774
3 0.8978260977 24.4310908985
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.475746987367813
@@ 4 2 -198.474279740666105
@@ 4 3 -198.451071236599489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7449 %
Double Excitation Contribution : 7.2551 %
||T1||/||T2|| : 3.5754
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 | | 0.678553 |
| 3 2 | 1 1 | 17 | | 0.678491 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.132620 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.132634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192608
Printed all double excitations greater than 0.053870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2523 %
Double Excitation Contribution : 6.7477 %
||T1||/||T2|| : 3.7175
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 | | 0.676779 |
| 3 2 | 1 1 | 17 | | -0.676828 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.129763 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.129755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193134
Printed all double excitations greater than 0.051953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2918 %
Double Excitation Contribution : 6.7082 %
||T1||/||T2|| : 3.7292
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 | | 0.681711 |
| 7 6 | 1 1 | 55 | | 0.681731 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.114156 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.114159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193175
Printed all double excitations greater than 0.051800
*******************************************************************************
--------------------------
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. 55
Start vector guessed from diagonal
... selected element no. 70
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 0.8552616698 23.2728538970
2 0.8744844370 23.7959320011
3 0.8920804634 24.2747442366
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.493635664510236
@@ 4 2 -198.474412897298635
@@ 4 3 -198.456816870880459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9961 %
Double Excitation Contribution (+/-): 0.7267 % / 1.2772 %
||T1||/||T2|| : 6.9930
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 | | 0.644769 |
| 3 2 | 1 1 | 17 | | 0.644743 |
| 6 7 | 1 1 | 70 | | 0.266486 |
| 7 6 | 1 1 | 55 | | 0.266466 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.048843 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.048843 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.054209 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.054210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197986
Printed all double excitations greater than 0.028312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1500 %
Double Excitation Contribution (+/-): 1.0717 % / 1.7783 %
||T1||/||T2|| : 5.8385
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 | | 0.691039 |
| 3 2 | 1 1 | 17 | | -0.691041 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.060187 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.060186 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.066308 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.066305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3576 %
Double Excitation Contribution (+/-): 1.4840 % / 2.1584 %
||T1||/||T2|| : 5.1434
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 | | -0.237810 |
| 3 2 | 1 1 | 17 | | -0.237820 |
| 6 7 | 1 1 | 70 | | 0.650468 |
| 7 6 | 1 1 | 55 | | 0.650529 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.043631 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.043627 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.056361 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.060743 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.056367 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.060749 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.046658 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.046654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038170
*******************************************************************************
--------------------------
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.114
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 0.5184211247 14.1069564073
2 0.7740419653 21.0627533136
3 0.8303989930 22.5963060473
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.830476209591325
@@ 5 2 -198.574855368966240
@@ 5 3 -198.518498341264888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5720 %
Double Excitation Contribution : 3.4280 %
||T1||/||T2|| : 5.3077
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 | | 0.245990 |
| 3 7 | 1 1 | 129 | | 0.245990 |
| 5 1 | 1 2 | 29 | | 0.898537 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.077391 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.043459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8513 %
Double Excitation Contribution : 6.1487 %
||T1||/||T2|| : 3.9069
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 | | -0.683339 |
| 3 7 | 1 1 | 129 | | 0.683339 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.111981 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.111981 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.072438 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.072438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.193754
Printed all double excitations greater than 0.049593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5685 %
Double Excitation Contribution : 7.4315 %
||T1||/||T2|| : 3.5293
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 | | 0.597113 |
| 3 7 | 1 1 | 129 | | 0.597113 |
| 5 1 | 1 2 | 29 | | -0.272612 |
| 5 1 | 2 2 | 30 | | 0.297829 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.120439 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.120439 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.067982 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.056221 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.056221 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.067982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.192425
Printed all double excitations greater than 0.054521
*******************************************************************************
--------------------------
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.114
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 0.2173946442 5.9156091884
2 0.7403474017 20.1458775968
3 0.7613742150 20.7180462921
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.131502690115326
@@ 5 2 -198.608549932599317
@@ 5 3 -198.587523119304819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5087 %
Double Excitation Contribution (+/-): 0.1256 % / 0.3657 %
||T1||/||T2|| : 14.2314
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 | | 0.978908 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.014130 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199508
Printed all double excitations greater than 0.014019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9921 %
Double Excitation Contribution (+/-): 0.8719 % / 1.1361 %
||T1||/||T2|| : 6.9859
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 | | 0.685036 |
| 3 7 | 1 1 | 129 | | 0.685036 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.053412 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.053412 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.047605 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.047605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7005 %
Double Excitation Contribution (+/-): 0.8797 % / 1.4197 %
||T1||/||T2|| : 6.5183
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 | | 0.694677 |
| 3 7 | 1 1 | 129 | | -0.694677 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.055342 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | -0.055342 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.051120 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.051120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030328
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2518764661 6.8539072927
2 0.6690991318 18.2071135505
3 0.8431754820 22.9439719980
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.097020868203515
@@ 6 2 -198.679798202488513
@@ 6 3 -198.505721852279493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4293 %
Double Excitation Contribution : 6.5707 %
||T1||/||T2|| : 3.7708
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 | | 0.956253 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.188874 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.055361 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.055916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193318
Printed all double excitations greater than 0.051267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6084 %
Double Excitation Contribution : 6.3916 %
||T1||/||T2|| : 3.8269
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 | | 0.959013 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.051523 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.155675 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.060998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193503
Printed all double excitations greater than 0.050563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5532 %
Double Excitation Contribution : 7.4468 %
||T1||/||T2|| : 3.5254
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 | | -0.194810 |
| 5 2 | 2 1 | 32 | | 0.933662 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.167913 |
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.059393 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.064705 |
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.055655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.192409
Printed all double excitations greater than 0.054578
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2194910020 5.9726539866
2 0.6566501835 17.8683604353
3 0.8339833685 22.6938418652
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.129406332291410
@@ 6 2 -198.692247150791644
@@ 6 3 -198.514913965800133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3978 %
Double Excitation Contribution (+/-): 0.3063 % / 1.2960 %
||T1||/||T2|| : 7.8366
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 | | 0.978894 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.077160 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.025770 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.027772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5986 %
Double Excitation Contribution (+/-): 0.9287 % / 1.4727 %
||T1||/||T2|| : 6.3751
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 | | 0.976003 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.076639 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.071230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0933 %
Double Excitation Contribution (+/-): 1.0981 % / 1.8086 %
||T1||/||T2|| : 5.7796
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 | | -0.308114 |
| 5 2 | 2 1 | 32 | | 0.924459 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.080431 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.080639 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.035241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034098
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2518764661 6.8539072927
2 0.6690991318 18.2071135505
3 0.8431754820 22.9439719980
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.097020868203515
@@ 7 2 -198.679798202488485
@@ 7 3 -198.505721852279521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4293 %
Double Excitation Contribution : 6.5707 %
||T1||/||T2|| : 3.7708
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 | | 0.956253 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.188874 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.055361 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.055916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193318
Printed all double excitations greater than 0.051267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6084 %
Double Excitation Contribution : 6.3916 %
||T1||/||T2|| : 3.8269
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 | | 0.959013 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.051523 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.155675 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.060998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193503
Printed all double excitations greater than 0.050563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5532 %
Double Excitation Contribution : 7.4468 %
||T1||/||T2|| : 3.5254
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 | | -0.194810 |
| 5 3 | 2 1 | 40 | | 0.933662 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.167913 |
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.059393 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.064705 |
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.055655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.192409
Printed all double excitations greater than 0.054578
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2194910020 5.9726539866
2 0.6566501835 17.8683604353
3 0.8339833685 22.6938418652
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.129406332291438
@@ 7 2 -198.692247150791644
@@ 7 3 -198.514913965800162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3978 %
Double Excitation Contribution (+/-): 0.3063 % / 1.2960 %
||T1||/||T2|| : 7.8366
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 | | 0.978894 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.077160 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.025770 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.027772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5986 %
Double Excitation Contribution (+/-): 0.9287 % / 1.4727 %
||T1||/||T2|| : 6.3751
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 | | 0.976003 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.076639 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.071230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0933 %
Double Excitation Contribution (+/-): 1.0981 % / 1.8086 %
||T1||/||T2|| : 5.7796
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 | | -0.308114 |
| 5 3 | 2 1 | 40 | | 0.924459 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.080431 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.080639 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.035241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034098
*******************************************************************************
--------------------------
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. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7740423046 21.0627625447
2 0.7756095449 21.1054093241
3 0.9959227181 27.1004357257
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.574855029728980
@@ 8 2 -198.573287789376820
@@ 8 3 -198.352974616207575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8514 %
Double Excitation Contribution : 6.1486 %
||T1||/||T2|| : 3.9069
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 | | 0.683344 |
| 3 6 | 1 1 | 55 | | 0.683335 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.111980 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.111982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193754
Printed all double excitations greater than 0.049593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0179 %
Double Excitation Contribution : 5.9821 %
||T1||/||T2|| : 3.9644
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 | | 0.683756 |
| 3 6 | 1 1 | 55 | | -0.683750 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.112039 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.112040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.193926
Printed all double excitations greater than 0.048917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1925 %
Double Excitation Contribution : 7.8075 %
||T1||/||T2|| : 3.4363
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 | | 0.677766 |
| 7 2 | 1 1 | 17 | | 0.677492 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.135788 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.135850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.192034
Printed all double excitations greater than 0.055884
*******************************************************************************
--------------------------
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. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7613764230 20.7181063760
2 0.7757509359 21.1092567668
3 0.9876061203 26.8741295881
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.587520911261720
@@ 8 2 -198.573146398453531
@@ 8 3 -198.361291213989631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7006 %
Double Excitation Contribution (+/-): 0.8797 % / 1.4197 %
||T1||/||T2|| : 6.5185
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 | | 0.694643 |
| 3 6 | 1 1 | 55 | | 0.694710 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.055344 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.055338 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.051122 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.051116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.030327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4897 %
Double Excitation Contribution (+/-): 0.9540 % / 1.5562 %
||T1||/||T2|| : 6.2319
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 | | 0.696308 |
| 3 6 | 1 1 | 55 | | -0.696230 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.057043 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.057049 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.052731 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.052736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.031688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6403 %
Double Excitation Contribution (+/-): 1.3325 % / 2.0272 %
||T1||/||T2|| : 5.3632
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 | | 0.693131 |
| 7 2 | 1 1 | 17 | | 0.693027 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.063533 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.069800 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.063546 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.069814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196612
Printed all double excitations greater than 0.036659
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 : -199.3488973343100383
Iter. 1: Coupled cluster CCSD energy : -199.3234336807156524
Iter. 2: Coupled cluster CCSD energy : -199.3334453128059067
Iter. 3: Coupled cluster CCSD energy : -199.3375246921176256
Iter. 4: Coupled cluster CCSD energy : -199.3378300141636998
Iter. 5: Coupled cluster CCSD energy : -199.3379122500281255
Iter. 6: Coupled cluster CCSD energy : -199.3379059135781404
Iter. 7: Coupled cluster CCSD energy : -199.3378964180976993
Iter. 8: Coupled cluster CCSD energy : -199.3378928064559545
Iter. 9: Coupled cluster CCSD energy : -199.3378907969140528
Iter. 10: Coupled cluster CCSD energy : -199.3378905211659173
Iter. 11: Coupled cluster CCSD energy : -199.3378902009100955
Iter. 12: Coupled cluster CCSD energy : -199.3378902281174305
Iter. 13: Coupled cluster CCSD energy : -199.3378902444622156
Iter. 14: Coupled cluster CCSD energy : -199.3378902377963016
CCSD energy converged to within 0.10D-07 is -199.337890237796
Final 2-norm of the CC vector function: 1.62167586D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7566755134
Total RSTAR energy: -199.3488973343
Total CCSD energy: -199.3378902378
+--------------------------------------------+
! 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 0.4465586829 12.1514798936
2 0.4520393154 12.3006154885
3 0.8254555461 22.4617880118
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.891331554862887
@@ 1 2 -198.885850922427096
@@ 1 3 -198.512434691746165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2055 %
Double Excitation Contribution : 99.7945 %
||T1||/||T2|| : 0.0454
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 | | 0.017838 |
| 3 3 | 1 1 | 70 | | -0.017838 |
| 6 6 | 1 1 | 113 | | -0.024028 |
| 7 7 | 1 1 | 128 | | 0.024028 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.580514 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.580514 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.349158 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.349158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.009067
Printed all double excitations greater than 0.199794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3877 %
Double Excitation Contribution : 99.6123 %
||T1||/||T2|| : 0.0624
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 | | -0.018540 |
| 3 3 | 1 1 | 70 | | -0.018540 |
| 5 5 | 1 1 | 85 | | -0.040789 |
| 6 6 | 1 1 | 113 | | 0.024483 |
| 7 7 | 1 1 | 128 | | 0.024483 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.572569 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.572569 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.360267 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.360267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.012453
Printed all double excitations greater than 0.199612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.5850 %
Double Excitation Contribution : 52.4150 %
||T1||/||T2|| : 0.9528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.644849 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.613518 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.178698 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.151438 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.151438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.137964
Printed all double excitations greater than 0.144796
--------------------------
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 0.8201310688 22.3169016167
2 0.8461804675 23.0257418123
3 0.8613264273 23.4378843431
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.517759168956331
@@ 1 2 -198.491709770289020
@@ 1 3 -198.476563810511124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5463 %
Double Excitation Contribution (+/-): 0.3844 % / 1.0694 %
||T1||/||T2|| : 8.2333
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 | | -0.513580 |
| 3 3 | 1 1 | 70 | | -0.513580 |
| 5 5 | 1 1 | 85 | | -0.319215 |
| 6 6 | 1 1 | 113 | | -0.392562 |
| 7 7 | 1 1 | 128 | | -0.392562 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.043859 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.043859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3100 %
Double Excitation Contribution (+/-): 0.2581 % / 1.4318 %
||T1||/||T2|| : 7.6271
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 | | 0.751678 |
| 5 5 | 1 1 | 85 | | -0.609496 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.053768 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.046618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.026000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4302 %
Double Excitation Contribution (+/-): 0.3261 % / 1.2436 %
||T1||/||T2|| : 7.9186
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 | | -0.581838 |
| 3 3 | 1 1 | 70 | | 0.581838 |
| 6 6 | 1 1 | 113 | | -0.386749 |
| 7 7 | 1 1 | 128 | | 0.386749 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.026594 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.026594 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.045778 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.045778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025058
*******************************************************************************
--------------------------
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 0.1406188850 3.8264345073
2 0.7636165917 20.7790644654
3 0.8071948230 21.9648884596
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.197271352782764
@@ 2 2 -198.574273646111664
@@ 2 3 -198.530695414845894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3567 %
Double Excitation Contribution : 7.6433 %
||T1||/||T2|| : 3.4761
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 | | 0.949163 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.221799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192205
Printed all double excitations greater than 0.055293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8884 %
Double Excitation Contribution : 5.1116 %
||T1||/||T2|| : 4.3085
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 | | -0.367057 |
| 5 6 | 2 1 | 82 | | 0.890589 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.100013 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.050492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194821
Printed all double excitations greater than 0.045218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7420 %
Double Excitation Contribution : 9.2580 %
||T1||/||T2|| : 3.1307
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 | | 0.875654 |
| 5 6 | 2 1 | 82 | | 0.340335 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.077184 |
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.065473 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.082625 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.200491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.190517
Printed all double excitations greater than 0.060854
*******************************************************************************
--------------------------
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 0.0988635374 2.6902137004
2 0.7379401642 20.0803733326
3 0.7874093168 21.4264974488
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.239026700400899
@@ 2 2 -198.599950073574206
@@ 2 3 -198.550480921038201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3016 %
Double Excitation Contribution (+/-): 0.1959 % / 1.5025 %
||T1||/||T2|| : 7.6077
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 | | 0.976372 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.088222 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2337 %
Double Excitation Contribution (+/-): 0.3740 % / 1.3922 %
||T1||/||T2|| : 7.4577
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 | | -0.564658 |
| 5 6 | 2 1 | 82 | | 0.794213 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.037019 |
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.035156 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.035285 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3775 %
Double Excitation Contribution (+/-): 1.9905 % / 34.6319 %
||T1||/||T2|| : 1.3155
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 | | 0.599335 |
| 1 2 | 2 1 | 32 | | -0.299055 |
| 5 6 | 2 1 | 82 | | 0.386119 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.551652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.159220
Printed all double excitations greater than 0.121033
*******************************************************************************
--------------------------
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 0.1406188850 3.8264345073
2 0.7636165917 20.7790644654
3 0.8071948230 21.9648884596
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.197271352782735
@@ 3 2 -198.574273646111635
@@ 3 3 -198.530695414845894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3567 %
Double Excitation Contribution : 7.6433 %
||T1||/||T2|| : 3.4761
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 | | 0.949163 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.221799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192205
Printed all double excitations greater than 0.055293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8884 %
Double Excitation Contribution : 5.1116 %
||T1||/||T2|| : 4.3085
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 | | -0.367057 |
| 5 7 | 2 1 | 90 | | 0.890589 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.100013 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.050492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194821
Printed all double excitations greater than 0.045218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7420 %
Double Excitation Contribution : 9.2580 %
||T1||/||T2|| : 3.1307
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 | | 0.875654 |
| 5 7 | 2 1 | 90 | | 0.340335 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.077184 |
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.065473 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.082625 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.200491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.190517
Printed all double excitations greater than 0.060854
*******************************************************************************
--------------------------
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 0.0988635374 2.6902137004
2 0.7379401642 20.0803733326
3 0.7874093168 21.4264974488
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.239026700400871
@@ 3 2 -198.599950073574178
@@ 3 3 -198.550480921038201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3016 %
Double Excitation Contribution (+/-): 0.1959 % / 1.5025 %
||T1||/||T2|| : 7.6077
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 | | 0.976372 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.088222 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2337 %
Double Excitation Contribution (+/-): 0.3740 % / 1.3922 %
||T1||/||T2|| : 7.4577
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 | | -0.564658 |
| 5 7 | 2 1 | 90 | | 0.794213 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.037019 |
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.035156 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.035285 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3775 %
Double Excitation Contribution (+/-): 1.9905 % / 34.6319 %
||T1||/||T2|| : 1.3155
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 | | 0.599335 |
| 1 3 | 2 1 | 40 | | -0.299055 |
| 5 7 | 2 1 | 90 | | 0.386119 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.551652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.159220
Printed all double excitations greater than 0.121033
*******************************************************************************
--------------------------
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 0.4465591553 12.1514927478
2 0.8845843944 24.0707658229
3 0.8864300976 24.1209899623
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.891331082480065
@@ 4 2 -198.453305843370231
@@ 4 3 -198.451460140150118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1071 %
Double Excitation Contribution : 99.8929 %
||T1||/||T2|| : 0.0327
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 | | 0.012877 |
| 3 2 | 1 1 | 17 | | 0.012877 |
| 6 7 | 1 1 | 70 | | -0.017344 |
| 7 6 | 1 1 | 55 | | -0.017344 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.838177 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.504137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.006545
Printed all double excitations greater than 0.199893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0283 %
Double Excitation Contribution : 6.9717 %
||T1||/||T2|| : 3.6529
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 | | 0.588819 |
| 3 2 | 1 1 | 17 | | 0.588819 |
| 6 7 | 1 1 | 70 | | 0.341040 |
| 7 6 | 1 1 | 55 | | 0.341040 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.062083 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.097251 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.094553 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.094553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.192902
Printed all double excitations greater than 0.052808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8562 %
Double Excitation Contribution : 5.1438 %
||T1||/||T2|| : 4.2943
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 | | 0.589432 |
| 3 2 | 1 1 | 17 | | -0.589431 |
| 6 7 | 1 1 | 70 | | 0.352462 |
| 7 6 | 1 1 | 55 | | -0.352462 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.094889 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.094889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194788
Printed all double excitations greater than 0.045360
*******************************************************************************
--------------------------
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 0.4370349885 11.8923269843
2 0.8613243420 23.4378275999
3 0.8684565835 23.6319057625
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.900855249330533
@@ 4 2 -198.476565895784603
@@ 4 3 -198.469433654325826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4023 %
Double Excitation Contribution (+/-): 0.1089 % / 99.4888 %
||T1||/||T2|| : 0.0636
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 | | -0.022548 |
| 3 2 | 1 1 | 17 | | 0.022548 |
| 6 7 | 1 1 | 70 | | 0.034995 |
| 7 6 | 1 1 | 55 | | -0.034995 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.859019 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.462532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.012686
Printed all double excitations greater than 0.199597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4301 %
Double Excitation Contribution (+/-): 0.3266 % / 1.2433 %
||T1||/||T2|| : 7.9182
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 | | 0.581838 |
| 3 2 | 1 1 | 17 | | 0.581838 |
| 6 7 | 1 1 | 70 | | 0.386748 |
| 7 6 | 1 1 | 55 | | 0.386748 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.026634 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.026634 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.045746 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.045746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4058 %
Double Excitation Contribution (+/-): 0.2361 % / 28.3581 %
||T1||/||T2|| : 1.5803
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 | | 0.512252 |
| 3 2 | 1 1 | 17 | | -0.512253 |
| 6 7 | 1 1 | 70 | | 0.303079 |
| 7 6 | 1 1 | 55 | | -0.303080 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.229571 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.440998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.169004
Printed all double excitations greater than 0.106947
*******************************************************************************
--------------------------
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 0.5159037624 14.0384554946
2 0.7931795174 21.5835125965
3 0.8620680270 23.4580642992
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.821986475375041
@@ 5 2 -198.544710720358069
@@ 5 3 -198.475822210747168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8174 %
Double Excitation Contribution : 5.1826 %
||T1||/||T2|| : 4.2773
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 | | 0.236466 |
| 3 7 | 1 1 | 129 | | 0.236466 |
| 5 1 | 1 2 | 29 | | 0.891783 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.109920 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.069485 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.069485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194749
Printed all double excitations greater than 0.045530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5333 %
Double Excitation Contribution : 5.4667 %
||T1||/||T2|| : 4.1584
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 | | -0.681715 |
| 3 7 | 1 1 | 129 | | 0.681715 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.097949 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.097949 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061694 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194456
Printed all double excitations greater than 0.046762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5144 %
Double Excitation Contribution : 7.4856 %
||T1||/||T2|| : 3.5155
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 | | 0.576060 |
| 3 7 | 1 1 | 129 | | 0.576060 |
| 5 1 | 1 2 | 29 | | -0.250131 |
| 5 1 | 2 2 | 30 | | 0.399691 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.100338 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.100338 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.074215 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | 0.073314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.192369
Printed all double excitations greater than 0.054720
*******************************************************************************
--------------------------
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 0.2007951994 5.4639153185
2 0.4751150369 12.9285378133
3 0.4769256740 12.9778077536
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.137095038391635
@@ 5 2 -198.862775200886318
@@ 5 3 -198.860964563842231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4562 %
Double Excitation Contribution (+/-): 0.1145 % / 0.4293 %
||T1||/||T2|| : 13.5243
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 | | 0.978083 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003250 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008319 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009608 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006063 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010229 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005577 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004406 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008006 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006340 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009709 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004028 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009763 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004127 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.004792 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003064 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.004792 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003064 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008218 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009341 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.002987 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.002987 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010819 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003865 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006054 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004418 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003545 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008006 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010867 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.004574 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004137 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003545 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006041 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004063 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003232 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003344 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.003970 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005008 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003186 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003232 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003344 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.003970 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005008 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003186 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003195 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005210 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003128 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003720 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003277 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003247 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.002986 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003195 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005210 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003128 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003570 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003333 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003724 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003418 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003274 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004284 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | -0.002951 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003333 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003724 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003418 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003274 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004284 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | -0.002951 |
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | -0.002964 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003980 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004342 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.002992 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004294 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004305 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005786 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003430 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003079 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003467 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004520 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003989 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005601 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008585 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.002992 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004294 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004305 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005786 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003430 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003079 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003467 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004520 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005601 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008585 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003989 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006876 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004094 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004354 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003688 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008629 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003671 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.003688 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005025 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.003305 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003841 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005245 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003217 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006876 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004094 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004354 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003688 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008629 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003671 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.003688 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005025 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.003305 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003841 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005245 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.002950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6694 %
Double Excitation Contribution (+/-): 0.1031 % / 99.2276 %
||T1||/||T2|| : 0.0821
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 | | -0.050811 |
| 3 7 | 1 1 | 129 | | 0.050811 |
| 6 2 | 1 1 | 57 | | 0.022131 |
| 7 3 | 1 1 | 72 | | -0.022131 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.690625 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.690625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.016363
Printed all double excitations greater than 0.199330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8646 %
Double Excitation Contribution (+/-): 0.0992 % / 99.0362 %
||T1||/||T2|| : 0.0934
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 | | -0.053121 |
| 3 7 | 1 1 | 129 | | -0.053121 |
| 5 1 | 1 1 | 1 | | -0.021388 |
| 5 1 | 1 2 | 29 | | -0.032236 |
| 6 2 | 1 1 | 57 | | 0.021298 |
| 7 3 | 1 1 | 72 | | 0.021298 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.689868 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.689868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.018596
Printed all double excitations greater than 0.199134
*******************************************************************************
--------------------------
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 0.2340125239 6.3678046966
2 0.6912965275 18.8111354133
3 0.7558803130 20.5685496132
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.103877713938743
@@ 6 2 -198.646593710279234
@@ 6 3 -198.582009924817640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9387 %
Double Excitation Contribution : 13.0613 %
||T1||/||T2|| : 2.5800
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 | | 0.921307 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.312273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.186482
Printed all double excitations greater than 0.072281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4846 %
Double Excitation Contribution : 5.5154 %
||T1||/||T2|| : 4.1390
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 | | 0.955974 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.132673 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.047122 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.049153 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.047391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194406
Printed all double excitations greater than 0.046970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2247 %
Double Excitation Contribution : 85.7753 %
||T1||/||T2|| : 0.4072
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 | | -0.188929 |
| 5 2 | 1 1 | 31 | | 0.297009 |
| 5 2 | 2 1 | 32 | | 0.101295 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.874419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.075431
Printed all double excitations greater than 0.185230
*******************************************************************************
--------------------------
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 0.2111468679 5.7455985462
2 0.6733380819 18.3224612502
3 0.6855450397 18.6546294672
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.126743369930210
@@ 6 2 -198.664552155879250
@@ 6 3 -198.652345198143678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4812 %
Double Excitation Contribution (+/-): 0.1634 % / 2.3554 %
||T1||/||T2|| : 6.2211
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 | | 0.973035 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.125718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.031741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0960 %
Double Excitation Contribution (+/-): 0.6254 % / 7.2786 %
||T1||/||T2|| : 3.4135
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 | | 0.918703 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.237079 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.061886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.191933
Printed all double excitations greater than 0.056228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.2555 %
Double Excitation Contribution (+/-): 2.2247 % / 58.5198 %
||T1||/||T2|| : 0.8039
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 | | -0.428094 |
| 1 6 | 2 1 | 83 | | -0.209311 |
| 5 2 | 1 1 | 31 | | 0.349667 |
| 5 2 | 2 1 | 32 | | 0.157569 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.720092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.125308
Printed all double excitations greater than 0.155878
*******************************************************************************
--------------------------
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 0.2340125239 6.3678046966
2 0.6912965275 18.8111354133
3 0.7558803130 20.5685496132
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.103877713938772
@@ 7 2 -198.646593710279205
@@ 7 3 -198.582009924817612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9387 %
Double Excitation Contribution : 13.0613 %
||T1||/||T2|| : 2.5800
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 | | 0.921307 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.312273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.186482
Printed all double excitations greater than 0.072281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4846 %
Double Excitation Contribution : 5.5154 %
||T1||/||T2|| : 4.1390
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 | | 0.955974 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.132673 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.047122 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.049153 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.047391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194406
Printed all double excitations greater than 0.046970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2247 %
Double Excitation Contribution : 85.7753 %
||T1||/||T2|| : 0.4072
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 | | -0.188929 |
| 5 3 | 1 1 | 39 | | 0.297009 |
| 5 3 | 2 1 | 40 | | 0.101295 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.874419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.075431
Printed all double excitations greater than 0.185230
*******************************************************************************
--------------------------
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 0.2111468679 5.7455985462
2 0.6733380819 18.3224612502
3 0.6855450397 18.6546294672
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.126743369930239
@@ 7 2 -198.664552155879250
@@ 7 3 -198.652345198143649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4812 %
Double Excitation Contribution (+/-): 0.1634 % / 2.3554 %
||T1||/||T2|| : 6.2211
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 | | 0.973035 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.125718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197465
Printed all double excitations greater than 0.031741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0960 %
Double Excitation Contribution (+/-): 0.6254 % / 7.2786 %
||T1||/||T2|| : 3.4135
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 | | 0.918703 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.237079 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.061886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.191933
Printed all double excitations greater than 0.056228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.2555 %
Double Excitation Contribution (+/-): 2.2247 % / 58.5198 %
||T1||/||T2|| : 0.8039
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 | | -0.428094 |
| 1 7 | 2 1 | 91 | | -0.209311 |
| 5 3 | 1 1 | 39 | | 0.349667 |
| 5 3 | 2 1 | 40 | | 0.157569 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.720092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.125308
Printed all double excitations greater than 0.155878
*******************************************************************************
--------------------------
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 0.4727367987 12.8638226595
2 0.7931789160 21.5834962294
3 0.7955755675 21.6487124345
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.865153439098947
@@ 8 2 -198.544711321839060
@@ 8 3 -198.542314670325396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1619 %
Double Excitation Contribution : 99.8381 %
||T1||/||T2|| : 0.0403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.024719 |
| 3 6 | 1 1 | 55 | | 0.024719 |
| 6 3 | 1 1 | 32 | | 0.011408 |
| 7 2 | 1 1 | 17 | | -0.011408 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692672 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.008047
Printed all double excitations greater than 0.199838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5333 %
Double Excitation Contribution : 5.4667 %
||T1||/||T2|| : 4.1584
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 | | 0.681714 |
| 3 6 | 1 1 | 55 | | 0.681713 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.097950 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.097950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194456
Printed all double excitations greater than 0.046762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8978 %
Double Excitation Contribution : 5.1022 %
||T1||/||T2|| : 4.3127
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 | | 0.682687 |
| 3 6 | 1 1 | 55 | | -0.682687 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.098549 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.098549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194831
Printed all double excitations greater than 0.045176
*******************************************************************************
--------------------------
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 0.4751152451 12.9285434773
2 0.7781707815 21.1751041159
3 0.7935012421 21.5922671702
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.862774992736064
@@ 8 2 -198.559719456312024
@@ 8 3 -198.544388995684471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6692 %
Double Excitation Contribution (+/-): 0.1029 % / 99.2279 %
||T1||/||T2|| : 0.0821
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 | | -0.050803 |
| 3 6 | 1 1 | 55 | | -0.050803 |
| 6 3 | 1 1 | 32 | | 0.022126 |
| 7 2 | 1 1 | 17 | | 0.022126 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690627 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.690627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.016360
Printed all double excitations greater than 0.199330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3062 %
Double Excitation Contribution (+/-): 0.4515 % / 1.2423 %
||T1||/||T2|| : 7.6184
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 | | 0.690173 |
| 3 6 | 1 1 | 55 | | 0.690172 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.049548 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.049548 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.035274 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.035274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7335 %
Double Excitation Contribution (+/-): 0.4730 % / 1.7935 %
||T1||/||T2|| : 6.5667
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 | | 0.692323 |
| 3 6 | 1 1 | 55 | | -0.692323 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.049457 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.049457 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.034803 |
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.046048 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.034803 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.046048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030110
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 : -199.3378902377963016
Iter. 1: Coupled cluster CC3 energy : -199.3618329318068447
Iter. 2: Coupled cluster CC3 energy : -199.3599381476540486
Iter. 3: Coupled cluster CC3 energy : -199.3615892471063944
Iter. 4: Coupled cluster CC3 energy : -199.3617667211053686
Iter. 5: Coupled cluster CC3 energy : -199.3617449469870166
Iter. 6: Coupled cluster CC3 energy : -199.3617464422010812
Iter. 7: Coupled cluster CC3 energy : -199.3617494518282740
Iter. 8: Coupled cluster CC3 energy : -199.3617443645306651
Iter. 9: Coupled cluster CC3 energy : -199.3617455307409614
Iter. 10: Coupled cluster CC3 energy : -199.3617450115866347
Iter. 11: Coupled cluster CC3 energy : -199.3617453460885542
Iter. 12: Coupled cluster CC3 energy : -199.3617453504270713
CC3 energy converged to within 0.10D-07 is -199.361745350427
Final 2-norm of the CC vector function: 1.08237610D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7566755134
Total RSTAR energy: -199.3378902378
Total CC3 energy: -199.3617453504
+--------------------------------------------+
! 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= 0.825456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2830574907 7.7023861331
2 0.2936018702 7.9893132946
3 0.6911183610 18.8062872555
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.078687859720873
@@ 1 2 -199.068143480234909
@@ 1 3 -198.670626989436840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0973 %
Double Excitation Contribution : 99.9027 %
||T1||/||T2|| : 0.0312
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 | | 0.010665 |
| 3 3 | 1 1 | 70 | | -0.010665 |
| 6 6 | 1 1 | 113 | | -0.016152 |
| 7 7 | 1 1 | 128 | | 0.016152 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.603434 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.603434 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.308557 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.308557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.006239
Printed all double excitations greater than 0.199903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2125 %
Double Excitation Contribution : 99.7875 %
||T1||/||T2|| : 0.0461
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 | | -0.011978 |
| 3 3 | 1 1 | 70 | | -0.011978 |
| 5 5 | 1 1 | 85 | | -0.032075 |
| 6 6 | 1 1 | 113 | | 0.016433 |
| 7 7 | 1 1 | 128 | | 0.016433 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.586460 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.586460 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.337274 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.337274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.009219
Printed all double excitations greater than 0.199787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.1019 %
Double Excitation Contribution : 81.8981 %
||T1||/||T2|| : 0.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.399256 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.626979 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.361206 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.361206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9019
Printed all single excitations greater than 0.085093
Printed all double excitations greater than 0.180995
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= 0.691118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287276 7.817165
2 0.297524 8.096028
3 0.696611 18.955745
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= 0.696611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287108 7.812601
2 0.297369 8.091835
3 0.696398 18.949945
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= 0.696398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287114 7.812772
2 0.297375 8.091994
3 0.696404 18.950126
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.665340995057051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0997 %
Double Excitation Contribution : 99.9003 %
||T1||/||T2|| : 0.0316
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 | | 0.010868 |
| 3 3 | 1 1 | 70 | | -0.010868 |
| 6 6 | 1 1 | 113 | | -0.016380 |
| 7 7 | 1 1 | 128 | | 0.016380 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.601829 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.601829 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.311166 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.311166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.006317
Printed all double excitations greater than 0.199900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2146 %
Double Excitation Contribution : 99.7854 %
||T1||/||T2|| : 0.0464
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 | | -0.012158 |
| 3 3 | 1 1 | 70 | | -0.012158 |
| 5 5 | 1 1 | 85 | | -0.032047 |
| 6 6 | 1 1 | 113 | | 0.016644 |
| 7 7 | 1 1 | 128 | | 0.016644 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.585364 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.585364 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.338813 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.338813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.009265
Printed all double excitations greater than 0.199785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8378 %
Double Excitation Contribution : 81.1622 %
||T1||/||T2|| : 0.4818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.407184 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.636093 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.350012 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.350012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9030
Printed all single excitations greater than 0.086805
Printed all double excitations greater than 0.180180
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= 0.297375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298182 8.113944
2 0.307761 8.374596
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= 0.307761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297916 8.106707
2 0.307512 8.367836
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= 0.307512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297922 8.106874
2 0.307518 8.367995
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.054227200861192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1061 %
Double Excitation Contribution : 99.8939 %
||T1||/||T2|| : 0.0326
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 | | 0.011380 |
| 3 3 | 1 1 | 70 | | -0.011380 |
| 6 6 | 1 1 | 113 | | -0.016961 |
| 7 7 | 1 1 | 128 | | 0.016961 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.598097 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.598097 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.317144 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.317144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.006515
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2209 %
Double Excitation Contribution : 99.7791 %
||T1||/||T2|| : 0.0471
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 | | -0.012623 |
| 3 3 | 1 1 | 70 | | -0.012623 |
| 5 5 | 1 1 | 85 | | -0.032076 |
| 6 6 | 1 1 | 113 | | 0.017188 |
| 7 7 | 1 1 | 128 | | 0.017188 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.582745 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.582745 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.342455 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.342455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.009401
Printed all double excitations greater than 0.199779
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298166 8.113520
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298160 8.113357
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.063584974513134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1062 %
Double Excitation Contribution : 99.8938 %
||T1||/||T2|| : 0.0326
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 | | 0.011385 |
| 3 3 | 1 1 | 70 | | -0.011385 |
| 6 6 | 1 1 | 113 | | -0.016971 |
| 7 7 | 1 1 | 128 | | 0.016971 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.598055 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.598055 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.317202 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.317202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.006518
Printed all double excitations greater than 0.199894
--------------------------
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= 0.861326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8189119074 22.2837265470
2 0.8402778814 22.8651242740
3 0.8575900223 23.3362115906
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.542833443003389
@@ 1 2 -198.521467469022667
@@ 1 3 -198.504155328156884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4426 %
Double Excitation Contribution (+/-): 0.6302 % / 1.9273 %
||T1||/||T2|| : 6.1727
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 | | -0.508809 |
| 3 3 | 1 1 | 70 | | -0.508809 |
| 5 5 | 1 1 | 85 | | -0.375915 |
| 6 6 | 1 1 | 113 | | -0.369994 |
| 7 7 | 1 1 | 128 | | -0.369994 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.037062 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.037062 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.060566 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.060566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.031984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0678 %
Double Excitation Contribution (+/-): 1.0784 % / 3.8538 %
||T1||/||T2|| : 4.3903
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 | | 0.706745 |
| 5 5 | 1 1 | 85 | | -0.614901 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.057800 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.074170 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.057800 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.074170 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.064356 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.052319 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.055596 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.055596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4514 %
Double Excitation Contribution (+/-): 25.2336 % / 61.3150 %
||T1||/||T2|| : 0.3942
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 | | 0.203372 |
| 3 3 | 1 1 | 70 | | -0.203372 |
| 6 6 | 1 1 | 113 | | 0.159134 |
| 7 7 | 1 1 | 128 | | -0.159134 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.342244 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.346169 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.342244 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.346169 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.377203 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.377203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.073352
Printed all double excitations greater than 0.186063
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= 0.857590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818902 22.283469
2 0.840284 22.865291
3 0.857703 23.339298
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= 0.857703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818903 22.283477
2 0.840284 22.865286
3 0.857700 23.339217
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.504044892316898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4428 %
Double Excitation Contribution (+/-): 0.6301 % / 1.9271 %
||T1||/||T2|| : 6.1730
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 | | -0.508821 |
| 3 3 | 1 1 | 70 | | -0.508821 |
| 5 5 | 1 1 | 85 | | -0.375834 |
| 6 6 | 1 1 | 113 | | -0.370004 |
| 7 7 | 1 1 | 128 | | -0.370004 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.037063 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.037063 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.060564 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.060564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.031982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0676 %
Double Excitation Contribution (+/-): 1.0784 % / 3.8540 %
||T1||/||T2|| : 4.3902
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 | | 0.706731 |
| 5 5 | 1 1 | 85 | | -0.614946 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.057803 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.074170 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.057803 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.074170 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.064360 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.052319 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.055598 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.055598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2859 %
Double Excitation Contribution (+/-): 24.6145 % / 60.0996 %
||T1||/||T2|| : 0.4248
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 | | 0.218270 |
| 3 3 | 1 1 | 70 | | -0.218270 |
| 6 6 | 1 1 | 113 | | 0.167754 |
| 7 7 | 1 1 | 128 | | -0.167754 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.337958 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.342850 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.337958 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.342850 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.373329 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.373329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.078194
Printed all double excitations greater than 0.184080
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= 0.840284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818923 22.284024
2 0.840399 22.868408
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= 0.840399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818923 22.284032
2 0.840398 22.868403
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.521346985955716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4593 %
Double Excitation Contribution (+/-): 0.6248 % / 1.9160 %
||T1||/||T2|| : 6.1934
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 | | -0.509054 |
| 3 3 | 1 1 | 70 | | -0.509054 |
| 5 5 | 1 1 | 85 | | -0.374814 |
| 6 6 | 1 1 | 113 | | -0.370267 |
| 7 7 | 1 1 | 128 | | -0.370267 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.036967 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.036967 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.060429 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.060429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197443
Printed all double excitations greater than 0.031879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2118 %
Double Excitation Contribution (+/-): 1.0357 % / 3.7525 %
||T1||/||T2|| : 4.4592
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 | | 0.708034 |
| 5 5 | 1 1 | 85 | | -0.615298 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.056118 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.072529 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.056118 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.072529 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.064367 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.052416 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.053876 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.053876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.195153
Printed all double excitations greater than 0.043764
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.818923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818928 22.284160
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.542817518726281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4732 %
Double Excitation Contribution (+/-): 0.6204 % / 1.9064 %
||T1||/||T2|| : 6.2109
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 | | -0.509246 |
| 3 3 | 1 1 | 70 | | -0.509246 |
| 5 5 | 1 1 | 85 | | -0.374076 |
| 6 6 | 1 1 | 113 | | -0.370530 |
| 7 7 | 1 1 | 128 | | -0.370530 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.036849 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.036849 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.060295 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.060295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197457
Printed all double excitations greater than 0.031792
*******************************************************************************
--------------------------
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= 0.807195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1348129870 3.6684479862
2 0.6955621888 18.9272099623
3 0.7610521506 20.7092824725
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.226932363410583
@@ 2 2 -198.666183161594091
@@ 2 3 -198.600693199873319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8647 %
Double Excitation Contribution : 11.1353 %
||T1||/||T2|| : 2.8250
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 | | 0.930867 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.281837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.188536
Printed all double excitations greater than 0.066739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3820 %
Double Excitation Contribution : 92.6180 %
||T1||/||T2|| : 0.2823
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 | | -0.083461 |
| 5 6 | 1 1 | 81 | | 0.242038 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.911261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.054340
Printed all double excitations greater than 0.192477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4714 %
Double Excitation Contribution : 7.5286 %
||T1||/||T2|| : 3.5047
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 | | -0.334083 |
| 5 6 | 2 1 | 82 | | 0.887879 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.065304 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.135655 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.059714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.192324
Printed all double excitations greater than 0.054877
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= 0.761052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134963 3.672539
2 0.697059 18.967938
3 0.761063 20.709589
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.600681931822521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9055 %
Double Excitation Contribution : 11.0945 %
||T1||/||T2|| : 2.8308
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 | | 0.931091 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.281206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.188579
Printed all double excitations greater than 0.066617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3885 %
Double Excitation Contribution : 92.6115 %
||T1||/||T2|| : 0.2825
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 | | -0.083940 |
| 5 6 | 1 1 | 81 | | 0.241602 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.911092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.054363
Printed all double excitations greater than 0.192470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5184 %
Double Excitation Contribution : 7.4816 %
||T1||/||T2|| : 3.5166
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 | | -0.334145 |
| 5 6 | 2 1 | 82 | | 0.888153 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.064872 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.135160 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.059614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192373
Printed all double excitations greater than 0.054705
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= 0.697059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135168 3.678110
2 0.699075 19.022785
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= 0.699075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135162 3.677954
2 0.699011 19.021057
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.662734357445714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9589 %
Double Excitation Contribution : 11.0411 %
||T1||/||T2|| : 2.8385
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 | | 0.931384 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.280382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.188636
Printed all double excitations greater than 0.066456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3999 %
Double Excitation Contribution : 92.6001 %
||T1||/||T2|| : 0.2827
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 | | -0.084632 |
| 5 6 | 1 1 | 81 | | 0.240999 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.910864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.054405
Printed all double excitations greater than 0.192458
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136804 3.722624
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136800 3.722516
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.224945384713635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3627 %
Double Excitation Contribution : 10.6373 %
||T1||/||T2|| : 2.8984
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 | | 0.933585 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.274058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.189064
Printed all double excitations greater than 0.065230
*******************************************************************************
--------------------------
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= 0.787409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0967617034 2.6330198868
2 0.6350594242 17.2808459872
3 0.7350041648 20.0004807242
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.264983647073564
@@ 2 2 -198.726685926257204
@@ 2 3 -198.626741185631403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6249 %
Double Excitation Contribution (+/-): 0.2177 % / 2.1574 %
||T1||/||T2|| : 6.4112
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 | | 0.972773 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.113303 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.034040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197611
Printed all double excitations greater than 0.030823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9863 %
Double Excitation Contribution (+/-): 3.9709 % / 81.0428 %
||T1||/||T2|| : 0.4199
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 | | -0.147577 |
| 1 2 | 6 1 | 36 | | -0.086773 |
| 5 6 | 1 1 | 81 | | 0.325537 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.861022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.077424
Printed all double excitations greater than 0.184406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3737 %
Double Excitation Contribution (+/-): 0.4908 % / 2.1354 %
||T1||/||T2|| : 6.0891
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 | | -0.555400 |
| 5 6 | 2 1 | 82 | | 0.798267 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.060873 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.041964 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.035574 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.049395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197356
Printed all double excitations greater than 0.032412
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= 0.735004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096893 2.636590
2 0.636823 17.328842
3 0.735025 20.001044
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.626720490231378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6345 %
Double Excitation Contribution (+/-): 0.2174 % / 2.1481 %
||T1||/||T2|| : 6.4245
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 | | 0.972834 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.112988 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0051 %
Double Excitation Contribution (+/-): 3.9712 % / 81.0238 %
||T1||/||T2|| : 0.4202
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 | | -0.148626 |
| 1 2 | 6 1 | 36 | | -0.086939 |
| 5 6 | 1 1 | 81 | | 0.325137 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.860709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.077473
Printed all double excitations greater than 0.184385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3905 %
Double Excitation Contribution (+/-): 0.4877 % / 2.1218 %
||T1||/||T2|| : 6.1091
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 | | -0.555463 |
| 5 6 | 2 1 | 82 | | 0.798388 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.060384 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.041811 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.035394 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.049123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197373
Printed all double excitations greater than 0.032308
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= 0.636823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097137 2.643224
2 0.639991 17.415044
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= 0.639991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097133 2.643119
2 0.639892 17.412336
Converged root to diff. 0.000100 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.721853766417439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6512 %
Double Excitation Contribution (+/-): 0.2168 % / 2.1319 %
||T1||/||T2|| : 6.4479
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 | | 0.972942 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.112444 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0382 %
Double Excitation Contribution (+/-): 3.9729 % / 80.9889 %
||T1||/||T2|| : 0.4207
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 | | -0.150477 |
| 1 2 | 6 1 | 36 | | -0.087224 |
| 5 6 | 1 1 | 81 | | 0.324368 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.860165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.077558
Printed all double excitations greater than 0.184349
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098371 2.676817
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098371 2.676809
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.263374410711577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7292 %
Double Excitation Contribution (+/-): 0.2142 % / 2.0566 %
||T1||/||T2|| : 6.5603
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 | | 0.973434 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.109875 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030138
*******************************************************************************
--------------------------
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= 0.807195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1348129870 3.6684479862
2 0.6955621888 18.9272099623
3 0.7610521506 20.7092824725
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.226932363410555
@@ 3 2 -198.666183161594120
@@ 3 3 -198.600693199873291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8647 %
Double Excitation Contribution : 11.1353 %
||T1||/||T2|| : 2.8250
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 | | 0.930867 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.281837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.188536
Printed all double excitations greater than 0.066739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3820 %
Double Excitation Contribution : 92.6180 %
||T1||/||T2|| : 0.2823
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 | | -0.083461 |
| 5 7 | 1 1 | 89 | | 0.242038 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.911261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.054340
Printed all double excitations greater than 0.192477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4714 %
Double Excitation Contribution : 7.5286 %
||T1||/||T2|| : 3.5047
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 | | -0.334083 |
| 5 7 | 2 1 | 90 | | 0.887879 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.065304 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.135655 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.059714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.192324
Printed all double excitations greater than 0.054877
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= 0.761052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134963 3.672539
2 0.697059 18.967938
3 0.761063 20.709589
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.600681931822493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9055 %
Double Excitation Contribution : 11.0945 %
||T1||/||T2|| : 2.8308
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 | | 0.931091 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.281206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.188579
Printed all double excitations greater than 0.066617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3885 %
Double Excitation Contribution : 92.6115 %
||T1||/||T2|| : 0.2825
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 | | -0.083940 |
| 5 7 | 1 1 | 89 | | 0.241602 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.911092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.054363
Printed all double excitations greater than 0.192470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5184 %
Double Excitation Contribution : 7.4816 %
||T1||/||T2|| : 3.5166
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 | | -0.334145 |
| 5 7 | 2 1 | 90 | | 0.888153 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.064872 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.135160 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.059614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192373
Printed all double excitations greater than 0.054705
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= 0.697059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135168 3.678110
2 0.699075 19.022785
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= 0.699075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135162 3.677954
2 0.699011 19.021057
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.662734357445743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9589 %
Double Excitation Contribution : 11.0411 %
||T1||/||T2|| : 2.8385
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 | | 0.931384 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.280382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.188636
Printed all double excitations greater than 0.066456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3999 %
Double Excitation Contribution : 92.6001 %
||T1||/||T2|| : 0.2827
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 | | -0.084632 |
| 5 7 | 1 1 | 89 | | 0.240999 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.910864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.054405
Printed all double excitations greater than 0.192458
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136804 3.722624
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136800 3.722516
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.224945384713607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3627 %
Double Excitation Contribution : 10.6373 %
||T1||/||T2|| : 2.8984
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 | | 0.933585 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.274058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.189064
Printed all double excitations greater than 0.065230
*******************************************************************************
--------------------------
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= 0.787409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0967617034 2.6330198868
2 0.6350594242 17.2808459872
3 0.7350041648 20.0004807242
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.264983647073535
@@ 3 2 -198.726685926257232
@@ 3 3 -198.626741185631374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6249 %
Double Excitation Contribution (+/-): 0.2177 % / 2.1574 %
||T1||/||T2|| : 6.4112
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 | | 0.972773 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.113303 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.034040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197611
Printed all double excitations greater than 0.030823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9863 %
Double Excitation Contribution (+/-): 3.9709 % / 81.0428 %
||T1||/||T2|| : 0.4199
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 | | -0.147577 |
| 1 3 | 6 1 | 44 | | -0.086773 |
| 5 7 | 1 1 | 89 | | 0.325537 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.861022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.077424
Printed all double excitations greater than 0.184406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3737 %
Double Excitation Contribution (+/-): 0.4908 % / 2.1354 %
||T1||/||T2|| : 6.0891
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 | | -0.555400 |
| 5 7 | 2 1 | 90 | | 0.798267 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.060873 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.041964 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.035574 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.049395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197356
Printed all double excitations greater than 0.032412
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= 0.735004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096893 2.636590
2 0.636823 17.328842
3 0.735025 20.001044
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.626720490231349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6345 %
Double Excitation Contribution (+/-): 0.2174 % / 2.1481 %
||T1||/||T2|| : 6.4245
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 | | 0.972834 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.112988 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0051 %
Double Excitation Contribution (+/-): 3.9712 % / 81.0238 %
||T1||/||T2|| : 0.4202
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 | | -0.148626 |
| 1 3 | 6 1 | 44 | | -0.086939 |
| 5 7 | 1 1 | 89 | | 0.325137 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.860709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.077473
Printed all double excitations greater than 0.184385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3905 %
Double Excitation Contribution (+/-): 0.4877 % / 2.1218 %
||T1||/||T2|| : 6.1091
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 | | -0.555463 |
| 5 7 | 2 1 | 90 | | 0.798388 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.060384 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.041811 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.035394 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.049123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197373
Printed all double excitations greater than 0.032308
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= 0.636823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097137 2.643224
2 0.639991 17.415044
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= 0.639991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097133 2.643119
2 0.639892 17.412336
Converged root to diff. 0.000100 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.721853766417468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6512 %
Double Excitation Contribution (+/-): 0.2168 % / 2.1319 %
||T1||/||T2|| : 6.4479
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 | | 0.972942 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.112444 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0382 %
Double Excitation Contribution (+/-): 3.9729 % / 80.9889 %
||T1||/||T2|| : 0.4207
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 | | -0.150477 |
| 1 3 | 6 1 | 44 | | -0.087224 |
| 5 7 | 1 1 | 89 | | 0.324368 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.860165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.077558
Printed all double excitations greater than 0.184349
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098371 2.676817
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098371 2.676809
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.263374410711549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7292 %
Double Excitation Contribution (+/-): 0.2142 % / 2.0566 %
||T1||/||T2|| : 6.5603
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 | | 0.973434 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.109875 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030138
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.886430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2810436878 7.6475877696
2 0.6923112962 18.8387486748
3 0.8836188912 24.0444931429
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.080701662587870
@@ 4 2 -198.669434054191839
@@ 4 3 -198.478126459255151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0501 %
Double Excitation Contribution : 99.9499 %
||T1||/||T2|| : 0.0224
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 | | 0.007630 |
| 3 2 | 1 1 | 17 | | 0.007630 |
| 6 7 | 1 1 | 70 | | -0.011577 |
| 7 6 | 1 1 | 55 | | -0.011577 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.872169 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.443409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.004476
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3228 %
Double Excitation Contribution : 99.6772 %
||T1||/||T2|| : 0.0569
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 | | 0.035461 |
| 3 2 | 1 1 | 17 | | 0.035461 |
| 6 7 | 1 1 | 70 | | 0.015643 |
| 7 6 | 1 1 | 55 | | 0.015643 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.439287 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.866480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.011364
Printed all double excitations greater than 0.199677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0367 %
Double Excitation Contribution : 9.9633 %
||T1||/||T2|| : 3.0061
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 | | 0.604566 |
| 3 2 | 1 1 | 17 | | 0.604567 |
| 6 7 | 1 1 | 70 | | 0.287600 |
| 7 6 | 1 1 | 55 | | 0.287600 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.077837 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.077837 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.147029 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.147029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.189775
Printed all double excitations greater than 0.063129
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= 0.883619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281138 7.650155
2 0.692522 18.844480
3 0.883621 24.044549
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.478124394377460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0501 %
Double Excitation Contribution : 99.9499 %
||T1||/||T2|| : 0.0224
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 | | 0.007632 |
| 3 2 | 1 1 | 17 | | 0.007632 |
| 6 7 | 1 1 | 70 | | -0.011577 |
| 7 6 | 1 1 | 55 | | -0.011577 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.872120 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.443504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.004477
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3238 %
Double Excitation Contribution : 99.6762 %
||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 3 | 1 1 | 32 | | 0.035514 |
| 3 2 | 1 1 | 17 | | 0.035514 |
| 6 7 | 1 1 | 70 | | 0.015668 |
| 7 6 | 1 1 | 55 | | 0.015668 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.439367 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.866414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.011380
Printed all double excitations greater than 0.199676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0391 %
Double Excitation Contribution : 9.9609 %
||T1||/||T2|| : 3.0065
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 | | 0.604580 |
| 3 2 | 1 1 | 17 | | 0.604580 |
| 6 7 | 1 1 | 70 | | 0.287592 |
| 7 6 | 1 1 | 55 | | 0.287593 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.077829 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.077829 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.147006 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.147006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.189778
Printed all double excitations greater than 0.063122
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= 0.692522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287231 7.815967
2 0.705864 19.207533
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= 0.705864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286825 7.804913
2 0.704990 19.183745
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= 0.704990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286852 7.805640
2 0.705047 19.185313
Converged root to diff. -0.000058 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.656698031722129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0519 %
Double Excitation Contribution : 99.9481 %
||T1||/||T2|| : 0.0228
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 | | 0.007845 |
| 3 2 | 1 1 | 17 | | 0.007845 |
| 6 7 | 1 1 | 70 | | -0.011809 |
| 7 6 | 1 1 | 55 | | -0.011809 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.869049 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.448940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.004556
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3878 %
Double Excitation Contribution : 99.6122 %
||T1||/||T2|| : 0.0624
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 | | 0.038806 |
| 3 2 | 1 1 | 17 | | 0.038806 |
| 6 7 | 1 1 | 70 | | 0.017728 |
| 7 6 | 1 1 | 55 | | 0.017728 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.443184 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.862479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.012456
Printed all double excitations greater than 0.199612
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298447 8.121166
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298154 8.113177
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298161 8.113380
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.063584109212570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0554 %
Double Excitation Contribution : 99.9446 %
||T1||/||T2|| : 0.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.008227 |
| 3 2 | 1 1 | 17 | | 0.008227 |
| 6 7 | 1 1 | 70 | | -0.012256 |
| 7 6 | 1 1 | 55 | | -0.012256 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.863720 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.458220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.004708
Printed all double excitations greater than 0.199945
*******************************************************************************
--------------------------
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= 0.868457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2654811739 7.2241102247
2 0.6167449506 16.7824838096
3 0.8534067024 23.2223776667
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.096264176483118
@@ 4 2 -198.745000399852273
@@ 4 3 -198.508338648015183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1854 %
Double Excitation Contribution (+/-): 0.1038 % / 99.7108 %
||T1||/||T2|| : 0.0431
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 | | -0.013031 |
| 3 2 | 1 1 | 17 | | 0.013032 |
| 6 7 | 1 1 | 70 | | 0.022899 |
| 6 7 | 2 1 | 71 | | 0.009108 |
| 7 6 | 1 1 | 55 | | -0.022900 |
| 7 6 | 2 1 | 56 | | -0.009108 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.905137 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.368116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.008613
Printed all double excitations greater than 0.199814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7145 %
Double Excitation Contribution (+/-): 0.1041 % / 99.1814 %
||T1||/||T2|| : 0.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.053559 |
| 3 2 | 1 1 | 17 | | 0.053560 |
| 6 7 | 1 1 | 70 | | -0.018157 |
| 7 6 | 1 1 | 55 | | 0.018156 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.364350 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.899167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.016906
Printed all double excitations greater than 0.199284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1058 %
Double Excitation Contribution (+/-): 5.2440 % / 93.6502 %
||T1||/||T2|| : 0.1057
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 | | -0.056722 |
| 3 2 | 1 1 | 17 | | 0.056761 |
| 6 7 | 1 1 | 70 | | -0.047004 |
| 7 6 | 1 1 | 55 | | 0.047045 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.428490 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.428343 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (+) 10405 | 0.205386 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.483266 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.483418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.021032
Printed all double excitations greater than 0.198891
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= 0.853407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266044 7.239424
2 0.617850 16.812541
3 0.853904 23.235911
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= 0.853904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266025 7.238921
2 0.617813 16.811560
3 0.853888 23.235471
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.507857476248120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1861 %
Double Excitation Contribution (+/-): 0.1037 % / 99.7102 %
||T1||/||T2|| : 0.0432
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 | | -0.013064 |
| 3 2 | 1 1 | 17 | | 0.013063 |
| 6 7 | 1 1 | 70 | | 0.022949 |
| 6 7 | 2 1 | 71 | | 0.009109 |
| 7 6 | 1 1 | 55 | | -0.022949 |
| 7 6 | 2 1 | 56 | | -0.009109 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.904783 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.368907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.008628
Printed all double excitations greater than 0.199814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7231 %
Double Excitation Contribution (+/-): 0.1041 % / 99.1728 %
||T1||/||T2|| : 0.0853
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 | | -0.053876 |
| 3 2 | 1 1 | 17 | | 0.053876 |
| 6 7 | 1 1 | 70 | | -0.018362 |
| 7 6 | 1 1 | 55 | | 0.018362 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.364993 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.898723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.017008
Printed all double excitations greater than 0.199276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1416 %
Double Excitation Contribution (+/-): 5.1955 % / 93.6629 %
||T1||/||T2|| : 0.1075
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 | | -0.057783 |
| 3 2 | 1 1 | 17 | | 0.057829 |
| 6 7 | 1 1 | 70 | | -0.047610 |
| 7 6 | 1 1 | 55 | | 0.047616 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.428893 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.428761 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (+) 10405 | 0.204303 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.483098 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.483245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.021369
Printed all double excitations greater than 0.198855
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= 0.617813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274229 7.462143
2 0.633709 17.244108
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= 0.633709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273710 7.448038
2 0.632717 17.217113
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= 0.632717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273743 7.448920
2 0.632779 17.218792
Converged root to diff. -0.000062 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.728966362560385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1948 %
Double Excitation Contribution (+/-): 0.1030 % / 99.7022 %
||T1||/||T2|| : 0.0442
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 | | -0.013528 |
| 3 2 | 1 1 | 17 | | 0.013528 |
| 6 7 | 1 1 | 70 | | 0.023584 |
| 6 7 | 2 1 | 71 | | 0.009129 |
| 7 6 | 1 1 | 55 | | -0.023584 |
| 7 6 | 2 1 | 56 | | -0.009129 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.899992 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.379434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.008828
Printed all double excitations greater than 0.199805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8575 %
Double Excitation Contribution (+/-): 0.1036 % / 99.0389 %
||T1||/||T2|| : 0.0930
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 | | -0.058557 |
| 3 2 | 1 1 | 17 | | 0.058557 |
| 6 7 | 1 1 | 70 | | -0.021441 |
| 7 6 | 1 1 | 55 | | 0.021441 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.373535 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.892707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.018520
Printed all double excitations greater than 0.199141
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284477 7.741009
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284182 7.732985
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284190 7.733205
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.077555280202148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2066 %
Double Excitation Contribution (+/-): 0.1021 % / 99.6913 %
||T1||/||T2|| : 0.0455
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 | | -0.014135 |
| 3 2 | 1 1 | 17 | | 0.014135 |
| 6 7 | 1 1 | 70 | | 0.024410 |
| 6 7 | 2 1 | 71 | | 0.009156 |
| 7 6 | 1 1 | 55 | | -0.024410 |
| 7 6 | 2 1 | 56 | | -0.009156 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.894132 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.391893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.009090
Printed all double excitations greater than 0.199793
*******************************************************************************
--------------------------
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= 0.862068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4987989044 13.5730086300
2 0.6522856920 17.7495965789
3 0.7182724606 19.5451878932
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.862946446070339
@@ 5 2 -198.709459658454705
@@ 5 3 -198.643472889814831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4750 %
Double Excitation Contribution : 7.5250 %
||T1||/||T2|| : 3.5056
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 | | 0.195880 |
| 3 7 | 1 1 | 129 | | 0.195880 |
| 5 1 | 1 2 | 29 | | 0.902891 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.115419 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.121757 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.121757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192328
Printed all double excitations greater than 0.054863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3880 %
Double Excitation Contribution : 99.6120 %
||T1||/||T2|| : 0.0624
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 | | 0.039624 |
| 3 7 | 1 1 | 129 | | -0.039624 |
| 6 2 | 1 1 | 57 | | 0.015804 |
| 7 3 | 1 1 | 72 | | -0.015804 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.685590 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.685590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.012458
Printed all double excitations greater than 0.199612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1945 %
Double Excitation Contribution : 94.8055 %
||T1||/||T2|| : 0.2341
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 | | 0.167691 |
| 5 1 | 1 2 | 29 | | 0.148870 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.656190 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.656190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.045583
Printed all double excitations greater than 0.194736
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= 0.718272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500507 13.619477
2 0.663039 18.042208
3 0.727525 19.796965
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= 0.727525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500402 13.616628
2 0.662381 18.024307
3 0.726958 19.781544
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= 0.726958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500408 13.616789
2 0.662422 18.025409
3 0.726993 19.782493
Converged root to diff. -0.000035 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.634752086599320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6308 %
Double Excitation Contribution : 7.3692 %
||T1||/||T2|| : 3.5454
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 | | 0.198469 |
| 3 7 | 1 1 | 129 | | 0.198469 |
| 5 1 | 1 2 | 29 | | 0.902390 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.115906 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.118243 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.118243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192490
Printed all double excitations greater than 0.054292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4697 %
Double Excitation Contribution : 99.5303 %
||T1||/||T2|| : 0.0687
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 | | 0.044036 |
| 3 7 | 1 1 | 129 | | -0.044036 |
| 6 2 | 1 1 | 57 | | 0.016812 |
| 7 3 | 1 1 | 72 | | -0.016812 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.684448 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.684448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.013708
Printed all double excitations greater than 0.199530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1407 %
Double Excitation Contribution : 94.8593 %
||T1||/||T2|| : 0.2328
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 | | 0.170861 |
| 5 1 | 1 2 | 29 | | 0.143144 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.655578 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.655578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.045346
Printed all double excitations greater than 0.194791
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= 0.662422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501116 13.636055
2 0.666923 18.147906
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= 0.666923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501067 13.634739
2 0.666616 18.139540
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= 0.666616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501071 13.634822
2 0.666637 18.140113
Converged root to diff. -0.000021 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.695108436893946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6949 %
Double Excitation Contribution : 7.3051 %
||T1||/||T2|| : 3.5622
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 | | 0.199538 |
| 3 7 | 1 1 | 129 | | 0.199538 |
| 5 1 | 1 2 | 29 | | 0.902176 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.116089 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.116783 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.116783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192556
Printed all double excitations greater than 0.054056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5081 %
Double Excitation Contribution : 99.4919 %
||T1||/||T2|| : 0.0715
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 | | 0.045969 |
| 3 7 | 1 1 | 129 | | -0.045969 |
| 6 2 | 1 1 | 57 | | 0.017245 |
| 7 3 | 1 1 | 72 | | -0.017245 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.683953 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.683953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.014256
Printed all double excitations greater than 0.199491
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502734 13.680080
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502719 13.679684
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.859026211346958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8396 %
Double Excitation Contribution : 7.1604 %
||T1||/||T2|| : 3.6008
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 | | 0.202142 |
| 3 7 | 1 1 | 129 | | 0.202142 |
| 5 1 | 1 2 | 29 | | 0.901578 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.116485 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.113450 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.113450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.192707
Printed all double excitations greater than 0.053518
*******************************************************************************
--------------------------
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= 0.476926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2076216739 5.6496731389
2 0.3303014113 8.9879586079
3 0.3325150520 9.0481948343
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.154123676525074
@@ 5 2 -199.031443939129559
@@ 5 3 -199.029230298472385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3780 %
Double Excitation Contribution (+/-): 0.1234 % / 0.4986 %
||T1||/||T2|| : 12.6403
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 | | 0.978120 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003303 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009081 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010514 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006452 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010759 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005745 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004501 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008504 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007210 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010115 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004196 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.010420 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004241 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005426 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005426 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008825 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010066 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011302 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004006 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006214 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004568 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003530 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008504 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012198 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.005017 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004439 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003530 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006458 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004331 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003799 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003421 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004477 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005623 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003336 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003799 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003421 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004477 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005623 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003336 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003321 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005494 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003187 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003755 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003171 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003258 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003204 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003321 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005494 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003187 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003724 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003391 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003731 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003519 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003288 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004180 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003391 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003731 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003519 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003288 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004180 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003898 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004403 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003286 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004530 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004391 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005743 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003604 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003527 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004560 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004100 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.006059 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009255 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003286 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004530 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004391 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005743 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003604 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003527 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004560 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.006059 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009255 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004100 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007921 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004284 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004768 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003901 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009956 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003734 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004177 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011671 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004753 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004224 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005639 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003352 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007921 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004284 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004768 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003901 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009956 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003734 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004177 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011671 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004753 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004224 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005639 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.003155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2895 %
Double Excitation Contribution (+/-): 0.0961 % / 99.6144 %
||T1||/||T2|| : 0.0539
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 | | -0.030598 |
| 3 7 | 1 1 | 129 | | 0.030598 |
| 6 2 | 1 1 | 57 | | 0.016741 |
| 7 3 | 1 1 | 72 | | -0.016741 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.691068 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.691068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.010761
Printed all double excitations greater than 0.199710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7399 %
Double Excitation Contribution (+/-): 0.0927 % / 99.1674 %
||T1||/||T2|| : 0.0863
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 | | -0.030693 |
| 3 7 | 1 1 | 129 | | -0.030693 |
| 5 1 | 1 2 | 29 | | -0.064637 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.689453 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.689453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.017204
Printed all double excitations greater than 0.199259
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= 0.332515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207853 5.655966
2 0.333635 9.078680
3 0.335832 9.138466
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= 0.335832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207849 5.655858
2 0.333561 9.076661
3 0.335759 9.136458
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 -199.025986696726051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3809 %
Double Excitation Contribution (+/-): 0.1231 % / 0.4959 %
||T1||/||T2|| : 12.6700
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 | | 0.978126 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003302 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009061 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010488 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006445 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010749 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005743 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004499 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008492 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007188 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010104 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004193 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.010405 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004241 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005405 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003151 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005405 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003151 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008813 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010047 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011293 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004004 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006212 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004566 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003532 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008492 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012157 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.005003 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004431 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003532 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006447 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004325 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003779 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003418 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004459 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005601 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003332 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003779 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003418 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004459 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005601 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003332 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003320 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005487 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003186 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003755 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003175 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003259 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003198 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003320 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005487 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003186 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003726 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003391 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003734 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003515 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003286 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004185 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003391 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003734 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003515 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003286 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004185 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003903 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004404 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003271 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004521 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004386 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005750 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003600 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003527 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004560 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004097 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.006048 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009238 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003271 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004521 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004386 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005750 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003600 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003527 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004560 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.006048 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009238 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004097 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007895 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004282 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004757 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003895 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009921 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003733 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004161 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011374 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004691 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004207 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005630 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003349 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007895 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004282 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004757 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003895 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009921 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003733 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004161 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011374 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004691 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004207 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005630 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.003147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2966 %
Double Excitation Contribution (+/-): 0.0957 % / 99.6077 %
||T1||/||T2|| : 0.0545
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 | | -0.031067 |
| 3 7 | 1 1 | 129 | | 0.031067 |
| 6 2 | 1 1 | 57 | | 0.016915 |
| 7 3 | 1 1 | 72 | | -0.016915 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.690995 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.690995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.010893
Printed all double excitations greater than 0.199703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7292 %
Double Excitation Contribution (+/-): 0.0923 % / 99.1785 %
||T1||/||T2|| : 0.0857
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 | | -0.031190 |
| 3 7 | 1 1 | 129 | | -0.031190 |
| 5 1 | 1 2 | 29 | | -0.063226 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.689442 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.689442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.017079
Printed all double excitations greater than 0.199269
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= 0.333561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207852 5.655931
2 0.333612 9.078044
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.028133377446409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3809 %
Double Excitation Contribution (+/-): 0.1231 % / 0.4959 %
||T1||/||T2|| : 12.6700
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 | | 0.978126 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003302 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009061 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010488 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006445 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010749 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005743 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004499 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008492 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007188 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010104 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004193 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.010405 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004241 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005405 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003151 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005405 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003151 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008813 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010047 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011293 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004004 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006212 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004566 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003532 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008492 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012157 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.005003 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004431 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003532 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006447 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004325 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003779 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003418 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004459 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005601 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003332 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003779 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003418 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004459 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005601 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003332 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003320 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005487 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003186 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003755 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003175 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003259 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003198 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003320 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005487 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003186 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003726 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003391 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003734 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003515 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003286 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004185 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003391 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003734 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003515 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003286 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004185 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003903 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004404 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003271 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004521 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004386 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005750 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003600 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003527 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004560 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004097 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.006048 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009238 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003271 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004521 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004386 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005750 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003600 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003527 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004560 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.006048 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009238 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004097 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007895 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004282 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004757 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003895 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009921 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003733 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004161 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011374 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004691 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004207 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005630 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003349 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007895 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004282 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004757 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003895 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009921 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003733 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004161 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011374 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004691 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004207 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005630 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.003147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2966 %
Double Excitation Contribution (+/-): 0.0957 % / 99.6077 %
||T1||/||T2|| : 0.0545
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 | | -0.031067 |
| 3 7 | 1 1 | 129 | | 0.031067 |
| 6 2 | 1 1 | 57 | | 0.016915 |
| 7 3 | 1 1 | 72 | | -0.016915 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.690995 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.690995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.010893
Printed all double excitations greater than 0.199703
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208042 5.661100
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208041 5.661094
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.153703954832110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3826 %
Double Excitation Contribution (+/-): 0.1229 % / 0.4945 %
||T1||/||T2|| : 12.6869
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 | | 0.978126 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003302 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009041 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010466 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006438 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010740 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005740 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004498 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008481 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007170 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010095 |
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004190 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.010391 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004240 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005388 |
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003149 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005388 |
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003149 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008801 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010031 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011284 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004002 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006209 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004564 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003532 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008481 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012118 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.004991 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004425 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003532 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006436 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004321 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003761 |
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003415 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004444 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005584 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003329 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003761 |
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003415 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004444 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005584 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003329 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003318 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005484 |
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003185 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003755 |
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003178 |
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003259 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003194 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003318 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005484 |
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003185 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003726 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003388 |
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003734 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003513 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003285 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004190 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003388 |
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003734 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003513 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003285 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004190 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003906 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004405 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003260 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004516 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004383 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005755 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003598 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003526 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004560 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004097 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.006038 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009226 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003260 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004516 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004383 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005755 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003598 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003526 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004560 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.006038 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009226 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004097 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007865 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004278 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004749 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003891 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009884 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003732 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004146 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011308 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004657 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004194 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005621 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003345 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007865 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004278 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004749 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003891 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009884 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003732 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004146 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011308 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004657 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004194 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005621 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.003143
*******************************************************************************
--------------------------
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= 0.755880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2164969977 5.8911829857
2 0.6127408416 16.6735264621
3 0.6896401057 18.7660618842
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.145248352690231
@@ 6 2 -198.749004508821059
@@ 6 3 -198.672105244677255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6886 %
Double Excitation Contribution : 22.3114 %
||T1||/||T2|| : 1.8660
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 | | 0.870565 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.428236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.176282
Printed all double excitations greater than 0.094470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9963 %
Double Excitation Contribution : 83.0037 %
||T1||/||T2|| : 0.4525
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 | | -0.092329 |
| 5 2 | 1 1 | 31 | | 0.390312 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.859621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.082453
Printed all double excitations greater than 0.182213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0903 %
Double Excitation Contribution : 7.9097 %
||T1||/||T2|| : 3.4121
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 | | 0.945886 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.168764 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.057821 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.059650 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.060917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191927
Printed all double excitations greater than 0.056248
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= 0.689640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216875 5.901470
2 0.614743 16.728018
3 0.689584 18.764547
Converged root to diff. 0.000056 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.672160914158439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8589 %
Double Excitation Contribution : 22.1411 %
||T1||/||T2|| : 1.8752
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 | | 0.871536 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.426353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.176475
Printed all double excitations greater than 0.094109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9331 %
Double Excitation Contribution : 83.0669 %
||T1||/||T2|| : 0.4515
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 | | -0.093048 |
| 5 2 | 1 1 | 31 | | 0.389260 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.859820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.082300
Printed all double excitations greater than 0.182282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1542 %
Double Excitation Contribution : 7.8458 %
||T1||/||T2|| : 3.4272
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 | | 0.946201 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.167814 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.057526 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.059395 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.060529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191994
Printed all double excitations greater than 0.056021
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= 0.614743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217290 5.912761
2 0.616928 16.787475
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= 0.616928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217278 5.912449
2 0.616866 16.785768
Converged root to diff. 0.000063 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.744879698918481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0379 %
Double Excitation Contribution : 21.9621 %
||T1||/||T2|| : 1.8850
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 | | 0.872556 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.424373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.176678
Printed all double excitations greater than 0.093728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8682 %
Double Excitation Contribution : 83.1318 %
||T1||/||T2|| : 0.4505
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 | | -0.093921 |
| 5 2 | 1 1 | 31 | | 0.388134 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.860024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.082142
Printed all double excitations greater than 0.182353
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219298 5.967395
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219287 5.967115
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.142457890948208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8810 %
Double Excitation Contribution : 21.1190 %
||T1||/||T2|| : 1.9326
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 | | 0.877345 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.414910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.177630
Printed all double excitations greater than 0.091911
*******************************************************************************
--------------------------
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= 0.685545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2019170161 5.4944415048
2 0.5331687706 14.5082602668
3 0.6740869801 18.3428398063
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.159828334285407
@@ 6 2 -198.828576579782180
@@ 6 3 -198.687658370333565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4539 %
Double Excitation Contribution (+/-): 0.1634 % / 4.3827 %
||T1||/||T2|| : 4.5822
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 | | 0.962598 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.185198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195401
Printed all double excitations greater than 0.042643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0817 %
Double Excitation Contribution (+/-): 2.5562 % / 65.3621 %
||T1||/||T2|| : 0.6873
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 | | -0.156696 |
| 5 2 | 1 1 | 31 | | 0.522785 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.766722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.113281
Printed all double excitations greater than 0.164825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3768 %
Double Excitation Contribution (+/-): 0.6946 % / 1.9287 %
||T1||/||T2|| : 6.0927
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 | | 0.964757 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.083403 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.059352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032393
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= 0.674087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201962 5.495678
2 0.533538 14.518314
3 0.674072 18.342442
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.687672977308779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4615 %
Double Excitation Contribution (+/-): 0.1633 % / 4.3752 %
||T1||/||T2|| : 4.5862
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 | | 0.962641 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.185006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0664 %
Double Excitation Contribution (+/-): 2.5566 % / 65.3770 %
||T1||/||T2|| : 0.6870
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 | | -0.156875 |
| 5 2 | 1 1 | 31 | | 0.522567 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.766785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.113254
Printed all double excitations greater than 0.164844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3795 %
Double Excitation Contribution (+/-): 0.6936 % / 1.9269 %
||T1||/||T2|| : 6.0960
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 | | 0.964783 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.083353 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.059305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197362
Printed all double excitations greater than 0.032376
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= 0.533538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202507 5.510504
2 0.537932 14.637887
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= 0.537932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202496 5.510201
2 0.537801 14.634315
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= 0.537801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202496 5.510207
2 0.537805 14.634418
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.823940350851785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5475 %
Double Excitation Contribution (+/-): 0.1632 % / 4.2893 %
||T1||/||T2|| : 4.6324
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 | | 0.963116 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.182851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9111 %
Double Excitation Contribution (+/-): 2.5547 % / 65.5342 %
||T1||/||T2|| : 0.6846
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 | | -0.159655 |
| 5 2 | 1 1 | 31 | | 0.519953 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.767425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.112980
Printed all double excitations greater than 0.165032
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203689 5.542648
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203689 5.542656
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.158056500146387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7247 %
Double Excitation Contribution (+/-): 0.1631 % / 4.1123 %
||T1||/||T2|| : 4.7318
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 | | 0.964092 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.178314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195678
Printed all double excitations greater than 0.041354
*******************************************************************************
--------------------------
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= 0.755880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2164969977 5.8911829857
2 0.6127408416 16.6735264621
3 0.6896401057 18.7660618842
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.145248352690231
@@ 7 2 -198.749004508821031
@@ 7 3 -198.672105244677226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6886 %
Double Excitation Contribution : 22.3114 %
||T1||/||T2|| : 1.8660
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 | | 0.870565 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.428236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.176282
Printed all double excitations greater than 0.094470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9963 %
Double Excitation Contribution : 83.0037 %
||T1||/||T2|| : 0.4525
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 | | -0.092329 |
| 5 3 | 1 1 | 39 | | 0.390312 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.859621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.082453
Printed all double excitations greater than 0.182213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0903 %
Double Excitation Contribution : 7.9097 %
||T1||/||T2|| : 3.4121
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 | | 0.945886 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.168764 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.057821 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.059650 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.060917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191927
Printed all double excitations greater than 0.056248
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= 0.689640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216875 5.901470
2 0.614743 16.728018
3 0.689584 18.764547
Converged root to diff. 0.000056 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.672160914158411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8589 %
Double Excitation Contribution : 22.1411 %
||T1||/||T2|| : 1.8752
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 | | 0.871536 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.426353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.176475
Printed all double excitations greater than 0.094109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9331 %
Double Excitation Contribution : 83.0669 %
||T1||/||T2|| : 0.4515
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 | | -0.093048 |
| 5 3 | 1 1 | 39 | | 0.389260 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.859820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.082300
Printed all double excitations greater than 0.182282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1542 %
Double Excitation Contribution : 7.8458 %
||T1||/||T2|| : 3.4272
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 | | 0.946201 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.167814 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.057526 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.059395 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.060529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191994
Printed all double excitations greater than 0.056021
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= 0.614743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217290 5.912761
2 0.616928 16.787475
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= 0.616928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217278 5.912449
2 0.616866 16.785768
Converged root to diff. 0.000063 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.744879698918453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0379 %
Double Excitation Contribution : 21.9621 %
||T1||/||T2|| : 1.8850
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 | | 0.872556 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.424373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.176678
Printed all double excitations greater than 0.093728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8682 %
Double Excitation Contribution : 83.1318 %
||T1||/||T2|| : 0.4505
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 | | -0.093921 |
| 5 3 | 1 1 | 39 | | 0.388134 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.860024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.082142
Printed all double excitations greater than 0.182353
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219298 5.967395
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219287 5.967115
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.142457890948236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8810 %
Double Excitation Contribution : 21.1190 %
||T1||/||T2|| : 1.9326
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 | | 0.877345 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.414910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.177630
Printed all double excitations greater than 0.091911
*******************************************************************************
--------------------------
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= 0.685545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2019170161 5.4944415048
2 0.5331687706 14.5082602668
3 0.6740869801 18.3428398063
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.159828334285407
@@ 7 2 -198.828576579782151
@@ 7 3 -198.687658370333537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4539 %
Double Excitation Contribution (+/-): 0.1634 % / 4.3827 %
||T1||/||T2|| : 4.5822
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 | | 0.962598 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.185198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195401
Printed all double excitations greater than 0.042643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0817 %
Double Excitation Contribution (+/-): 2.5562 % / 65.3621 %
||T1||/||T2|| : 0.6873
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 | | -0.156696 |
| 5 3 | 1 1 | 39 | | 0.522785 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.766722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.113281
Printed all double excitations greater than 0.164825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3768 %
Double Excitation Contribution (+/-): 0.6946 % / 1.9287 %
||T1||/||T2|| : 6.0927
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 | | 0.964757 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.083403 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.059352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032393
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= 0.674087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201962 5.495678
2 0.533538 14.518314
3 0.674072 18.342442
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.687672977308750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4615 %
Double Excitation Contribution (+/-): 0.1633 % / 4.3752 %
||T1||/||T2|| : 4.5862
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 | | 0.962641 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.185006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0664 %
Double Excitation Contribution (+/-): 2.5566 % / 65.3770 %
||T1||/||T2|| : 0.6870
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 | | -0.156875 |
| 5 3 | 1 1 | 39 | | 0.522567 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.766785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.113254
Printed all double excitations greater than 0.164844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3795 %
Double Excitation Contribution (+/-): 0.6936 % / 1.9269 %
||T1||/||T2|| : 6.0960
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 | | 0.964783 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.083353 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.059305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197362
Printed all double excitations greater than 0.032376
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= 0.533538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202507 5.510504
2 0.537932 14.637887
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= 0.537932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202496 5.510201
2 0.537801 14.634315
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= 0.537801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202496 5.510207
2 0.537805 14.634418
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.823940350851757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5475 %
Double Excitation Contribution (+/-): 0.1632 % / 4.2893 %
||T1||/||T2|| : 4.6324
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 | | 0.963116 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.182851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9111 %
Double Excitation Contribution (+/-): 2.5547 % / 65.5342 %
||T1||/||T2|| : 0.6846
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 | | -0.159655 |
| 5 3 | 1 1 | 39 | | 0.519953 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.767425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.112980
Printed all double excitations greater than 0.165032
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203689 5.542648
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203689 5.542656
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.158056500146415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7247 %
Double Excitation Contribution (+/-): 0.1631 % / 4.1123 %
||T1||/||T2|| : 4.7318
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 | | 0.964092 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.178314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195678
Printed all double excitations greater than 0.041354
*******************************************************************************
--------------------------
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= 0.795576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3195953621 8.6966321894
2 0.6574006351 17.8887812610
3 0.7932438206 21.5852623732
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.042149988342118
@@ 8 2 -198.704344715348896
@@ 8 3 -198.568501529875277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0664 %
Double Excitation Contribution : 99.9336 %
||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 | | -0.014374 |
| 3 6 | 1 1 | 55 | | 0.014374 |
| 6 3 | 1 1 | 32 | | 0.008288 |
| 7 2 | 1 1 | 17 | | -0.008288 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692277 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.005153
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4260 %
Double Excitation Contribution : 99.5740 %
||T1||/||T2|| : 0.0654
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 | | -0.041721 |
| 3 6 | 1 1 | 55 | | -0.041721 |
| 6 3 | 1 1 | 32 | | -0.016307 |
| 7 2 | 1 1 | 17 | | -0.016307 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.685020 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.685020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.013054
Printed all double excitations greater than 0.199574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1453 %
Double Excitation Contribution : 7.8547 %
||T1||/||T2|| : 3.4251
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 | | 0.673406 |
| 3 6 | 1 1 | 55 | | 0.673406 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.123577 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.123577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.191985
Printed all double excitations greater than 0.056052
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= 0.793244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319658 8.698349
2 0.657575 17.893538
3 0.793244 21.585258
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.568501705554723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0664 %
Double Excitation Contribution : 99.9336 %
||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 | | -0.014374 |
| 3 6 | 1 1 | 55 | | 0.014374 |
| 6 3 | 1 1 | 32 | | 0.008288 |
| 7 2 | 1 1 | 17 | | -0.008288 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692277 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.005153
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4274 %
Double Excitation Contribution : 99.5726 %
||T1||/||T2|| : 0.0655
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 | | -0.041798 |
| 3 6 | 1 1 | 55 | | -0.041798 |
| 6 3 | 1 1 | 32 | | -0.016318 |
| 7 2 | 1 1 | 17 | | -0.016318 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.685005 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.685005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.013075
Printed all double excitations greater than 0.199572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1467 %
Double Excitation Contribution : 7.8533 %
||T1||/||T2|| : 3.4254
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 | | 0.673412 |
| 3 6 | 1 1 | 55 | | 0.673412 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.123561 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.123561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.191986
Printed all double excitations greater than 0.056047
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= 0.657575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323229 8.795504
2 0.667253 18.156880
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= 0.667253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322981 8.788753
2 0.666593 18.138929
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= 0.666593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322998 8.789214
2 0.666639 18.140159
Converged root to diff. -0.000045 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.695106748119287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0682 %
Double Excitation Contribution : 99.9318 %
||T1||/||T2|| : 0.0261
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 | | -0.014635 |
| 3 6 | 1 1 | 55 | | 0.014635 |
| 6 3 | 1 1 | 32 | | 0.008376 |
| 7 2 | 1 1 | 17 | | -0.008376 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692206 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.005224
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5081 %
Double Excitation Contribution : 99.4919 %
||T1||/||T2|| : 0.0715
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 | | -0.045971 |
| 3 6 | 1 1 | 55 | | -0.045971 |
| 6 3 | 1 1 | 32 | | -0.017239 |
| 7 2 | 1 1 | 17 | | -0.017239 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.683956 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.014256
Printed all double excitations greater than 0.199491
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331257 9.013963
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331071 9.008895
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331075 9.009010
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.030670318664392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0726 %
Double Excitation Contribution : 99.9274 %
||T1||/||T2|| : 0.0270
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 | | -0.015232 |
| 3 6 | 1 1 | 55 | | 0.015232 |
| 6 3 | 1 1 | 32 | | 0.008582 |
| 7 2 | 1 1 | 17 | | -0.008582 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692055 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.005389
Printed all double excitations greater than 0.199927
*******************************************************************************
--------------------------
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= 0.793501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3223106123 8.7705179068
2 0.5683023176 15.4642927113
3 0.7777875858 21.1646768318
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.039434738107303
@@ 8 2 -198.793443032840145
@@ 8 3 -198.583957764595937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2720 %
Double Excitation Contribution (+/-): 0.0972 % / 99.6308 %
||T1||/||T2|| : 0.0522
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 | | -0.029390 |
| 3 6 | 1 1 | 55 | | -0.029390 |
| 6 3 | 1 1 | 32 | | 0.016355 |
| 7 2 | 1 1 | 17 | | 0.016355 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.691266 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.691266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.010431
Printed all double excitations greater than 0.199728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6621 %
Double Excitation Contribution (+/-): 0.1121 % / 99.2258 %
||T1||/||T2|| : 0.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.048298 |
| 3 6 | 1 1 | 55 | | 0.048298 |
| 6 3 | 1 1 | 32 | | -0.024220 |
| 7 2 | 1 1 | 17 | | 0.024220 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.684882 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.684882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.016274
Printed all double excitations greater than 0.199337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5224 %
Double Excitation Contribution (+/-): 0.6344 % / 1.8433 %
||T1||/||T2|| : 6.2739
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 | | 0.687516 |
| 3 6 | 1 1 | 55 | | 0.687516 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.061813 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.061813 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.042916 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.042916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.031481
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= 0.777788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322732 8.781977
2 0.569530 15.497711
3 0.777771 21.164221
Converged root to diff. 0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.583974500627050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2730 %
Double Excitation Contribution (+/-): 0.0971 % / 99.6299 %
||T1||/||T2|| : 0.0523
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 | | -0.029456 |
| 3 6 | 1 1 | 55 | | -0.029456 |
| 6 3 | 1 1 | 32 | | 0.016378 |
| 7 2 | 1 1 | 17 | | 0.016378 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.691259 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.691259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.010450
Printed all double excitations greater than 0.199727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6719 %
Double Excitation Contribution (+/-): 0.1120 % / 99.2161 %
||T1||/||T2|| : 0.0822
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 | | -0.048710 |
| 3 6 | 1 1 | 55 | | 0.048710 |
| 6 3 | 1 1 | 32 | | -0.024370 |
| 7 2 | 1 1 | 17 | | 0.024370 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.684746 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.684746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.016394
Printed all double excitations greater than 0.199327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5262 %
Double Excitation Contribution (+/-): 0.6333 % / 1.8405 %
||T1||/||T2|| : 6.2788
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 | | 0.687540 |
| 3 6 | 1 1 | 55 | | 0.687540 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.061760 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.061760 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.042877 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.042877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031457
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= 0.569530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328067 8.927144
2 0.584563 15.906768
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= 0.584563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327696 8.917064
2 0.583550 15.879208
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= 0.583550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327721 8.917742
2 0.583618 15.881060
Converged root to diff. -0.000068 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.778127098290128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2841 %
Double Excitation Contribution (+/-): 0.0964 % / 99.6195 %
||T1||/||T2|| : 0.0534
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 | | -0.030228 |
| 3 6 | 1 1 | 55 | | -0.030228 |
| 6 3 | 1 1 | 32 | | 0.016624 |
| 7 2 | 1 1 | 17 | | 0.016624 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.691127 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.691127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.010660
Printed all double excitations greater than 0.199716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8083 %
Double Excitation Contribution (+/-): 0.1118 % / 99.0799 %
||T1||/||T2|| : 0.0903
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 | | -0.054290 |
| 3 6 | 1 1 | 55 | | 0.054290 |
| 6 3 | 1 1 | 32 | | -0.026069 |
| 7 2 | 1 1 | 17 | | 0.026069 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.683150 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.683150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.017981
Printed all double excitations greater than 0.199190
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333743 9.081605
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333608 9.077944
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333611 9.078026
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.028134036712231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2969 %
Double Excitation Contribution (+/-): 0.0957 % / 99.6074 %
||T1||/||T2|| : 0.0546
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 | | -0.031090 |
| 3 6 | 1 1 | 55 | | -0.031090 |
| 6 3 | 1 1 | 32 | | 0.016917 |
| 7 2 | 1 1 | 17 | | 0.016917 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690991 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.690991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.010898
Printed all double excitations greater than 0.199703
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7566755134
Total MP2 energy: -199.3389130239
Total CC2 energy: -199.3488973343
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8731504 | 23.75963 | 191634.369 | 93.30 |
| ^1Ag | 2 | 0.8736111 | 23.77217 | 191735.482 | 93.62 |
| ^1Ag | 3 | 0.8888012 | 24.18551 | 195069.311 | 93.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8202330 | 22.31967 | 180020.326 | 98.56 |
| ^3Ag | 2 | 0.8541871 | 23.24361 | 187472.399 | 98.72 |
| ^3Ag | 3 | 0.8552619 | 23.27286 | 187708.280 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1458061 | 3.96759 | 32000.747 | 94.92 |
| ^1B3u | 2 | 0.7438231 | 20.24046 | 163250.308 | 92.90 |
| ^1B3u | 3 | 0.7743949 | 21.07236 | 169960.031 | 92.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1026591 | 2.79350 | 22531.073 | 98.62 |
| ^3B3u | 2 | 0.7285152 | 19.82391 | 159890.608 | 98.03 |
| ^3B3u | 3 | 0.7590558 | 20.65496 | 166593.487 | 96.09 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1458061 | 3.96759 | 32000.747 | 94.92 |
| ^1B2u | 2 | 0.7438231 | 20.24046 | 163250.308 | 92.90 |
| ^1B2u | 3 | 0.7743949 | 21.07236 | 169960.031 | 92.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1026591 | 2.79350 | 22531.073 | 98.62 |
| ^3B2u | 2 | 0.7285152 | 19.82391 | 159890.608 | 98.03 |
| ^3B2u | 3 | 0.7590558 | 20.65496 | 166593.487 | 96.09 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8731503 | 23.75963 | 191634.349 | 92.74 |
| ^1B1g | 2 | 0.8746176 | 23.79956 | 191956.372 | 93.25 |
| ^1B1g | 3 | 0.8978261 | 24.43109 | 197050.050 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8552617 | 23.27285 | 187708.238 | 98.00 |
| ^3B1g | 2 | 0.8744844 | 23.79593 | 191927.148 | 97.15 |
| ^3B1g | 3 | 0.8920805 | 24.27474 | 195789.029 | 96.36 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5184211 | 14.10696 | 113780.284 | 96.57 |
| ^1B1u | 2 | 0.7740420 | 21.06275 | 169882.573 | 93.85 |
| ^1B1u | 3 | 0.8303990 | 22.59631 | 182251.511 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2173946 | 5.91561 | 47712.609 | 99.51 |
| ^3B1u | 2 | 0.7403474 | 20.14588 | 162487.472 | 97.99 |
| ^3B1u | 3 | 0.7613742 | 20.71805 | 167102.324 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2518765 | 6.85391 | 55280.494 | 93.43 |
| ^1B2g | 2 | 0.6690991 | 18.20711 | 146850.284 | 93.61 |
| ^1B2g | 3 | 0.8431755 | 22.94397 | 185055.626 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2194910 | 5.97265 | 48172.706 | 98.40 |
| ^3B2g | 2 | 0.6566502 | 17.86836 | 144118.056 | 97.60 |
| ^3B2g | 3 | 0.8339834 | 22.69384 | 183038.191 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2518765 | 6.85391 | 55280.494 | 93.43 |
| ^1B3g | 2 | 0.6690991 | 18.20711 | 146850.284 | 93.61 |
| ^1B3g | 3 | 0.8431755 | 22.94397 | 185055.626 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2194910 | 5.97265 | 48172.706 | 98.40 |
| ^3B3g | 2 | 0.6566502 | 17.86836 | 144118.056 | 97.60 |
| ^3B3g | 3 | 0.8339834 | 22.69384 | 183038.191 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7740423 | 21.06276 | 169882.648 | 93.85 |
| ^1Au | 2 | 0.7756095 | 21.10541 | 170226.617 | 94.02 |
| ^1Au | 3 | 0.9959227 | 27.10044 | 218579.769 | 92.19 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7613764 | 20.71811 | 167102.808 | 97.70 |
| ^3Au | 2 | 0.7757509 | 21.10926 | 170257.649 | 97.49 |
| ^3Au | 3 | 0.9876061 | 26.87413 | 216754.487 | 96.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4757468965
2 ^1Ag -198.4752861914
3 ^1Ag -198.4600961461
1 ^3Ag -198.5286643693
2 ^3Ag -198.4947102266
3 ^3Ag -198.4936354751
1 ^1B3u -199.2030911999
2 ^1B3u -198.6050741936
3 ^1B3u -198.5745024450
1 ^3B3u -199.2462382109
2 ^3B3u -198.6203821143
3 ^3B3u -198.5898415514
1 ^1B2u -199.2030911999
2 ^1B2u -198.6050741936
3 ^1B2u -198.5745024450
1 ^3B2u -199.2462382109
2 ^3B2u -198.6203821143
3 ^3B2u -198.5898415514
1 ^1B1g -198.4757469874
2 ^1B1g -198.4742797407
3 ^1B1g -198.4510712366
1 ^3B1g -198.4936356645
2 ^3B1g -198.4744128973
3 ^3B1g -198.4568168709
1 ^1B1u -198.8304762096
2 ^1B1u -198.5748553690
3 ^1B1u -198.5184983413
1 ^3B1u -199.1315026901
2 ^3B1u -198.6085499326
3 ^3B1u -198.5875231193
1 ^1B2g -199.0970208682
2 ^1B2g -198.6797982025
3 ^1B2g -198.5057218523
1 ^3B2g -199.1294063323
2 ^3B2g -198.6922471508
3 ^3B2g -198.5149139658
1 ^1B3g -199.0970208682
2 ^1B3g -198.6797982025
3 ^1B3g -198.5057218523
1 ^3B3g -199.1294063323
2 ^3B3g -198.6922471508
3 ^3B3g -198.5149139658
1 ^1Au -198.5748550297
2 ^1Au -198.5732877894
3 ^1Au -198.3529746162
1 ^3Au -198.5875209113
2 ^3Au -198.5731463985
3 ^3Au -198.3612912140
Total SCF energy: -198.7566755134
Total RSTAR energy: -199.3488973343
Total CCSD energy: -199.3378902378
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4465587 | 12.15148 | 98008.301 | 0.21 |
| ^1Ag | 2 | 0.4520393 | 12.30062 | 99211.161 | 0.39 |
| ^1Ag | 3 | 0.8254555 | 22.46179 | 181166.550 | 47.59 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8201311 | 22.31690 | 179997.962 | 98.55 |
| ^3Ag | 2 | 0.8461805 | 23.02574 | 185715.144 | 98.31 |
| ^3Ag | 3 | 0.8613264 | 23.43788 | 189039.298 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1406189 | 3.82643 | 30862.278 | 92.36 |
| ^1B3u | 2 | 0.7636166 | 20.77906 | 167594.468 | 94.89 |
| ^1B3u | 3 | 0.8071948 | 21.96489 | 177158.785 | 90.74 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0988635 | 2.69021 | 21698.038 | 98.30 |
| ^3B3u | 2 | 0.7379402 | 20.08037 | 161959.144 | 98.23 |
| ^3B3u | 3 | 0.7874093 | 21.42650 | 172816.368 | 63.38 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1406189 | 3.82643 | 30862.278 | 92.36 |
| ^1B2u | 2 | 0.7636166 | 20.77906 | 167594.468 | 94.89 |
| ^1B2u | 3 | 0.8071948 | 21.96489 | 177158.785 | 90.74 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0988635 | 2.69021 | 21698.038 | 98.30 |
| ^3B2u | 2 | 0.7379402 | 20.08037 | 161959.144 | 98.23 |
| ^3B2u | 3 | 0.7874093 | 21.42650 | 172816.368 | 63.38 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4465592 | 12.15149 | 98008.405 | 0.11 |
| ^1B1g | 2 | 0.8845844 | 24.07077 | 194143.832 | 93.03 |
| ^1B1g | 3 | 0.8864301 | 24.12099 | 194548.917 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4370350 | 11.89233 | 95918.092 | 0.40 |
| ^3B1g | 2 | 0.8613243 | 23.43783 | 189038.841 | 98.43 |
| ^3B1g | 3 | 0.8684566 | 23.63191 | 190604.187 | 71.41 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5159038 | 14.03846 | 113227.787 | 94.82 |
| ^1B1u | 2 | 0.7931795 | 21.58351 | 174082.781 | 94.53 |
| ^1B1u | 3 | 0.8620680 | 23.45806 | 189202.061 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2007952 | 5.46392 | 44069.452 | 99.46 |
| ^3B1u | 2 | 0.4751150 | 12.92854 | 104275.697 | 0.67 |
| ^3B1u | 3 | 0.4769257 | 12.97781 | 104673.086 | 0.86 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2340125 | 6.36780 | 51359.812 | 86.94 |
| ^1B2g | 2 | 0.6912965 | 18.81114 | 151722.049 | 94.48 |
| ^1B2g | 3 | 0.7558803 | 20.56855 | 165896.552 | 14.22 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2111469 | 5.74560 | 46341.381 | 97.48 |
| ^3B2g | 2 | 0.6733381 | 18.32246 | 147780.626 | 92.10 |
| ^3B2g | 3 | 0.6855450 | 18.65463 | 150459.743 | 39.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2340125 | 6.36780 | 51359.812 | 86.94 |
| ^1B3g | 2 | 0.6912965 | 18.81114 | 151722.049 | 94.48 |
| ^1B3g | 3 | 0.7558803 | 20.56855 | 165896.552 | 14.22 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2111469 | 5.74560 | 46341.381 | 97.48 |
| ^3B3g | 2 | 0.6733381 | 18.32246 | 147780.626 | 92.10 |
| ^3B3g | 3 | 0.6855450 | 18.65463 | 150459.743 | 39.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4727368 | 12.86382 | 103753.734 | 0.16 |
| ^1Au | 2 | 0.7931789 | 21.58350 | 174082.649 | 94.53 |
| ^1Au | 3 | 0.7955756 | 21.64871 | 174608.653 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4751152 | 12.92854 | 104275.742 | 0.67 |
| ^3Au | 2 | 0.7781708 | 21.17510 | 170788.744 | 98.31 |
| ^3Au | 3 | 0.7935012 | 21.59227 | 174153.391 | 97.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8913315549
2 ^1Ag -198.8858509224
3 ^1Ag -198.5124346917
1 ^3Ag -198.5177591690
2 ^3Ag -198.4917097703
3 ^3Ag -198.4765638105
1 ^1B3u -199.1972713528
2 ^1B3u -198.5742736461
3 ^1B3u -198.5306954148
1 ^3B3u -199.2390267004
2 ^3B3u -198.5999500736
3 ^3B3u -198.5504809210
1 ^1B2u -199.1972713528
2 ^1B2u -198.5742736461
3 ^1B2u -198.5306954148
1 ^3B2u -199.2390267004
2 ^3B2u -198.5999500736
3 ^3B2u -198.5504809210
1 ^1B1g -198.8913310825
2 ^1B1g -198.4533058434
3 ^1B1g -198.4514601402
1 ^3B1g -198.9008552493
2 ^3B1g -198.4765658958
3 ^3B1g -198.4694336543
1 ^1B1u -198.8219864754
2 ^1B1u -198.5447107204
3 ^1B1u -198.4758222107
1 ^3B1u -199.1370950384
2 ^3B1u -198.8627752009
3 ^3B1u -198.8609645638
1 ^1B2g -199.1038777139
2 ^1B2g -198.6465937103
3 ^1B2g -198.5820099248
1 ^3B2g -199.1267433699
2 ^3B2g -198.6645521559
3 ^3B2g -198.6523451981
1 ^1B3g -199.1038777139
2 ^1B3g -198.6465937103
3 ^1B3g -198.5820099248
1 ^3B3g -199.1267433699
2 ^3B3g -198.6645521559
3 ^3B3g -198.6523451981
1 ^1Au -198.8651534391
2 ^1Au -198.5447113218
3 ^1Au -198.5423146703
1 ^3Au -198.8627749927
2 ^3Au -198.5597194563
3 ^3Au -198.5443889957
Total SCF energy: -198.7566755134
Total RSTAR energy: -199.3378902378
Total CC3 energy: -199.3617453504
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2981604 | 8.11336 | 65438.638 | 0.11 |
| ^1Ag | 2 | 0.3075181 | 8.36799 | 67492.432 | 0.22 |
| ^1Ag | 3 | 0.6964044 | 18.95013 | 152843.088 | 18.84 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8189278 | 22.28416 | 179733.882 | 97.47 |
| ^3Ag | 2 | 0.8403984 | 22.86840 | 184446.120 | 95.21 |
| ^3Ag | 3 | 0.8577005 | 23.33922 | 188243.490 | 15.29 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1368000 | 3.72252 | 30024.122 | 89.36 |
| ^1B3u | 2 | 0.6990110 | 19.02106 | 153415.179 | 7.40 |
| ^1B3u | 3 | 0.7610634 | 20.70959 | 167034.112 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0983709 | 2.67681 | 21589.926 | 97.73 |
| ^3B3u | 2 | 0.6398916 | 17.41234 | 140439.968 | 15.04 |
| ^3B3u | 3 | 0.7350249 | 20.00104 | 161319.309 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1368000 | 3.72252 | 30024.122 | 89.36 |
| ^1B2u | 2 | 0.6990110 | 19.02106 | 153415.179 | 7.40 |
| ^1B2u | 3 | 0.7610634 | 20.70959 | 167034.112 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0983709 | 2.67681 | 21589.926 | 97.73 |
| ^3B2u | 2 | 0.6398916 | 17.41234 | 140439.968 | 15.04 |
| ^3B2u | 3 | 0.7350249 | 20.00104 | 161319.309 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2981612 | 8.11338 | 65438.828 | 0.06 |
| ^1B1g | 2 | 0.7050473 | 19.18531 | 154739.999 | 0.39 |
| ^1B1g | 3 | 0.8836210 | 24.04455 | 193932.382 | 90.04 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2841901 | 7.73321 | 62372.510 | 0.21 |
| ^3B1g | 2 | 0.6327790 | 17.21879 | 138878.934 | 0.86 |
| ^3B1g | 3 | 0.8538879 | 23.23547 | 187406.725 | 1.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5027191 | 13.67968 | 110334.097 | 92.84 |
| ^1B1u | 2 | 0.6666369 | 18.14011 | 146309.890 | 0.51 |
| ^1B1u | 3 | 0.7269933 | 19.78249 | 159556.577 | 5.14 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2080414 | 5.66109 | 45659.808 | 99.38 |
| ^3B1u | 2 | 0.3336120 | 9.07804 | 73219.364 | 0.30 |
| ^3B1u | 3 | 0.3357587 | 9.13646 | 73690.506 | 0.73 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2192875 | 5.96712 | 48128.034 | 78.88 |
| ^1B2g | 2 | 0.6168657 | 16.78577 | 135386.360 | 16.87 |
| ^1B2g | 3 | 0.6895844 | 18.76455 | 151346.289 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2036889 | 5.54266 | 44704.535 | 95.72 |
| ^3B2g | 2 | 0.5378050 | 14.63442 | 118034.553 | 31.91 |
| ^3B2g | 3 | 0.6740724 | 18.34244 | 147941.784 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2192875 | 5.96712 | 48128.034 | 78.88 |
| ^1B3g | 2 | 0.6168657 | 16.78577 | 135386.360 | 16.87 |
| ^1B3g | 3 | 0.6895844 | 18.76455 | 151346.289 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2036889 | 5.54266 | 44704.535 | 95.72 |
| ^3B3g | 2 | 0.5378050 | 14.63442 | 118034.553 | 31.91 |
| ^3B3g | 3 | 0.6740724 | 18.34244 | 147941.784 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3310750 | 9.00901 | 72662.570 | 0.07 |
| ^1Au | 2 | 0.6666386 | 18.14016 | 146310.260 | 0.51 |
| ^1Au | 3 | 0.7932436 | 21.58526 | 174096.855 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3336113 | 9.07803 | 73219.219 | 0.30 |
| ^3Au | 2 | 0.5836183 | 15.88106 | 128089.400 | 0.81 |
| ^3Au | 3 | 0.7777708 | 21.16422 | 170700.969 | 97.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0635849745
2 ^1Ag -199.0542272009
3 ^1Ag -198.6653409951
1 ^3Ag -198.5428175187
2 ^3Ag -198.5213469860
3 ^3Ag -198.5040448923
1 ^1B3u -199.2249453847
2 ^1B3u -198.6627343574
3 ^1B3u -198.6006819318
1 ^3B3u -199.2633744107
2 ^3B3u -198.7218537664
3 ^3B3u -198.6267204902
1 ^1B2u -199.2249453847
2 ^1B2u -198.6627343574
3 ^1B2u -198.6006819318
1 ^3B2u -199.2633744107
2 ^3B2u -198.7218537664
3 ^3B2u -198.6267204902
1 ^1B1g -199.0635841092
2 ^1B1g -198.6566980317
3 ^1B1g -198.4781243944
1 ^3B1g -199.0775552802
2 ^3B1g -198.7289663626
3 ^3B1g -198.5078574762
1 ^1B1u -198.8590262113
2 ^1B1u -198.6951084369
3 ^1B1u -198.6347520866
1 ^3B1u -199.1537039548
2 ^3B1u -199.0281333774
3 ^3B1u -199.0259866967
1 ^1B2g -199.1424578909
2 ^1B2g -198.7448796989
3 ^1B2g -198.6721609142
1 ^3B2g -199.1580565001
2 ^3B2g -198.8239403509
3 ^3B2g -198.6876729773
1 ^1B3g -199.1424578909
2 ^1B3g -198.7448796989
3 ^1B3g -198.6721609142
1 ^3B3g -199.1580565001
2 ^3B3g -198.8239403509
3 ^3B3g -198.6876729773
1 ^1Au -199.0306703187
2 ^1Au -198.6951067481
3 ^1Au -198.5685017056
1 ^3Au -199.0281340367
2 ^3Au -198.7781270983
3 ^3Au -198.5839745006
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 118914.638 29890.872
Date and time (Linux) : Thu Jan 23 17:37:08 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 33 hours 1 minute 58 seconds
Total wall time used in DALTON: 8 hours 18 minutes 12 seconds
Date and time (Linux) : Thu Jan 23 17:37:08 2020
Host name : nazare034.cluster
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