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BSE-PES/Data/diatomics/F2/QZ/f2_f2-28.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 17:44:51 2020
Host name : nazare053.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.MAX IT
100
*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 2.29 seconds
Total CPU time used in HERMIT: 2.44 seconds
Total wall time used in HERMIT: 0.67 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.385084 -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 17:44:52 2020
Host name : nazare053.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 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 : 0.687 0.348
.-----------------------------------.
| --- 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 17:44:52 2020
Host name : nazare053.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 : 0.74 seconds
Total wall time used in SIRIUS : 0.36 seconds
Date and time (Linux) : Thu Jan 23 17:44:52 2020
Host name : nazare053.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -199.4109874793190045
Iter. 1: Coupled cluster CC2 energy : -199.4109421031531895
Iter. 2: Coupled cluster CC2 energy : -199.4194887362484110
Iter. 3: Coupled cluster CC2 energy : -199.4213365384414942
Iter. 4: Coupled cluster CC2 energy : -199.4212350954341275
Iter. 5: Coupled cluster CC2 energy : -199.4212159005419096
Iter. 6: Coupled cluster CC2 energy : -199.4212291040174989
Iter. 7: Coupled cluster CC2 energy : -199.4212289283074142
Iter. 8: Coupled cluster CC2 energy : -199.4212288829302793
Iter. 9: Coupled cluster CC2 energy : -199.4212288689597585
Iter. 10: Coupled cluster CC2 energy : -199.4212288721653010
CC2 energy converged to within 0.10D-07 is -199.421228872165
Final 2-norm of the CC vector function: 4.51391879D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7566755134
Total MP2 energy: -199.4109874793
Total CC2 energy: -199.4212288722
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.168
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8735350099 23.7700967742
2 0.8740534677 23.7842047309
3 0.8893345053 24.2000229156
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.547693862303504
@@ 1 2 -198.547175404419818
@@ 1 3 -198.531894366838628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2797 %
Double Excitation Contribution : 6.7203 %
||T1||/||T2|| : 3.7256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.680576 |
| 3 3 | 1 1 | 97 | | 0.680576 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.133276 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.133276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.193163
Printed all double excitations greater than 0.051847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5602 %
Double Excitation Contribution : 6.4398 %
||T1||/||T2|| : 3.8116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.699863 |
| 2 2 | 1 1 | 82 | | -0.407429 |
| 3 3 | 1 1 | 97 | | -0.407429 |
| 5 5 | 1 2 | 140 | | 0.200599 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.066250 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.100910 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.100910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.193453
Printed all double excitations greater than 0.050754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0891 %
Double Excitation Contribution : 6.9109 %
||T1||/||T2|| : 3.6701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.613997 |
| 2 2 | 1 1 | 82 | | 0.338421 |
| 3 3 | 1 1 | 97 | | 0.338421 |
| 6 6 | 1 1 | 168 | | -0.382535 |
| 7 7 | 1 1 | 183 | | -0.382535 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.083886 |
| 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.083886 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.092593 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.092593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192965
Printed all double excitations greater than 0.052577
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.168
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8205865325 22.3292954122
2 0.8538245299 23.2337473320
3 0.8556817994 23.2842862055
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.600642339708145
@@ 1 2 -198.567404342228883
@@ 1 3 -198.565547072744323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5552 %
Double Excitation Contribution (+/-): 0.5957 % / 0.8491 %
||T1||/||T2|| : 8.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.553775 |
| 3 3 | 1 1 | 97 | | -0.553775 |
| 5 5 | 1 2 | 140 | | -0.262490 |
| 6 6 | 1 1 | 168 | | -0.364148 |
| 7 7 | 1 1 | 183 | | -0.364148 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | 0.032761 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.032761 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.044841 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.044841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7187 %
Double Excitation Contribution (+/-): 0.3500 % / 0.9312 %
||T1||/||T2|| : 8.7777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.784115 |
| 5 5 | 1 2 | 140 | | -0.578186 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.028430 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.033873 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.031477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198715
Printed all double excitations greater than 0.022638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9848 %
Double Excitation Contribution (+/-): 0.7317 % / 1.2835 %
||T1||/||T2|| : 6.9730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.645621 |
| 3 3 | 1 1 | 97 | | -0.645621 |
| 6 6 | 1 1 | 168 | | 0.264209 |
| 7 7 | 1 1 | 183 | | -0.264209 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.049043 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.049043 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.054422 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.054422 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | -0.030970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197975
Printed all double excitations greater than 0.028392
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1455539089 3.9607233375
2 0.7445130645 20.2592310469
3 0.7751148142 21.0919470171
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.275674963297206
@@ 2 2 -198.676715807683905
@@ 2 3 -198.646114057925615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9178 %
Double Excitation Contribution : 5.0822 %
||T1||/||T2|| : 4.3216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.962991 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.156569 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.048491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194851
Printed all double excitations greater than 0.045088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8878 %
Double Excitation Contribution : 7.1122 %
||T1||/||T2|| : 3.6139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.953329 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.153541 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.054273 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.073410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192757
Printed all double excitations greater than 0.053337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3877 %
Double Excitation Contribution : 7.6123 %
||T1||/||T2|| : 3.4838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.954976 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.059765 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.187366 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.057481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192237
Printed all double excitations greater than 0.055181
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1023849665 2.7860366599
2 0.7293216836 19.8458525451
3 0.7598121590 20.6755405858
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.318843905696639
@@ 2 2 -198.691907188563732
@@ 2 3 -198.661416713169189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6154 %
Double Excitation Contribution (+/-): 0.3140 % / 1.0706 %
||T1||/||T2|| : 8.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.978971 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.026457 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.065719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0175 %
Double Excitation Contribution (+/-): 0.7080 % / 1.2745 %
||T1||/||T2|| : 7.0314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.388704 |
| 5 6 | 2 1 | 112 | | 0.895992 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.060224 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.060937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0844 %
Double Excitation Contribution (+/-): 1.5754 % / 2.3402 %
||T1||/||T2|| : 4.9537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.898180 |
| 5 6 | 2 1 | 112 | | 0.355885 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.090439 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.052823 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.054576 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.101660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039576
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1455539089 3.9607233375
2 0.7445130645 20.2592310469
3 0.7751148142 21.0919470171
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.275674963297234
@@ 3 2 -198.676715807683934
@@ 3 3 -198.646114057925644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9178 %
Double Excitation Contribution : 5.0822 %
||T1||/||T2|| : 4.3216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.962991 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.156569 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.048491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194851
Printed all double excitations greater than 0.045088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8878 %
Double Excitation Contribution : 7.1122 %
||T1||/||T2|| : 3.6139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.953329 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.153541 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.054273 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.073410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192757
Printed all double excitations greater than 0.053337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3877 %
Double Excitation Contribution : 7.6123 %
||T1||/||T2|| : 3.4838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.954976 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.059765 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.187366 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.057481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192237
Printed all double excitations greater than 0.055181
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1023849665 2.7860366599
2 0.7293216836 19.8458525451
3 0.7598121590 20.6755405858
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.318843905696667
@@ 3 2 -198.691907188563761
@@ 3 3 -198.661416713169217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6154 %
Double Excitation Contribution (+/-): 0.3140 % / 1.0706 %
||T1||/||T2|| : 8.4394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.978971 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.065719 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.026457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0175 %
Double Excitation Contribution (+/-): 0.7080 % / 1.2745 %
||T1||/||T2|| : 7.0314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.388704 |
| 5 7 | 2 1 | 120 | | 0.895992 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.060224 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.060937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0844 %
Double Excitation Contribution (+/-): 1.5754 % / 2.3402 %
||T1||/||T2|| : 4.9537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.898180 |
| 5 7 | 2 1 | 120 | | 0.355885 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.090439 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.052823 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.054576 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.101660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039576
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8735348115 23.7700913755
2 0.8749933949 23.8097814505
3 0.8985030103 24.4495106284
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.547694060703918
@@ 4 2 -198.546235477239520
@@ 4 3 -198.522725861816440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.7701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7214 %
Double Excitation Contribution : 7.2786 %
||T1||/||T2|| : 3.5692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.678572 |
| 3 2 | 1 1 | 25 | | 0.678501 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.132871 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.132886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192584
Printed all double excitations greater than 0.053958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2270 %
Double Excitation Contribution : 6.7730 %
||T1||/||T2|| : 3.7101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.676901 |
| 3 2 | 1 1 | 25 | | -0.676961 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.130045 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.130035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193108
Printed all double excitations greater than 0.052050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2942 %
Double Excitation Contribution : 6.7058 %
||T1||/||T2|| : 3.7299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.681715 |
| 7 6 | 1 1 | 71 | | 0.681736 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.114192 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.114188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193178
Printed all double excitations greater than 0.051791
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8556815936 23.2842806044
2 0.8748568620 23.8060662012
3 0.8926783764 24.2910142759
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.565547278582386
@@ 4 2 -198.546372010143216
@@ 4 3 -198.528550495773487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9847 %
Double Excitation Contribution (+/-): 0.7317 % / 1.2836 %
||T1||/||T2|| : 6.9729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.645632 |
| 3 2 | 1 1 | 25 | | 0.645618 |
| 6 7 | 1 1 | 86 | | 0.264207 |
| 7 6 | 1 1 | 71 | | 0.264193 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.049045 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.049045 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.054425 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.054425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.028392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1381 %
Double Excitation Contribution (+/-): 1.0771 % / 1.7848 %
||T1||/||T2|| : 5.8260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.691207 |
| 3 2 | 1 1 | 25 | | -0.691196 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | 0.060323 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.060321 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.066450 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.066447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.033834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3600 %
Double Excitation Contribution (+/-): 1.4829 % / 2.1571 %
||T1||/||T2|| : 5.1451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.235516 |
| 3 2 | 1 1 | 25 | | -0.235517 |
| 6 7 | 1 1 | 86 | | 0.651302 |
| 7 6 | 1 1 | 71 | | 0.651348 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | 0.043481 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | 0.043478 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.056424 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.060812 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.056420 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.060807 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.046489 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.046487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038158
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.184
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5181235989 14.0988603185
2 0.7746329902 21.0788359181
3 0.8308822409 22.6094558903
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.903105273242943
@@ 5 2 -198.646595881964544
@@ 5 3 -198.590346631266158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5647 %
Double Excitation Contribution : 3.4353 %
||T1||/||T2|| : 5.3018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.245211 |
| 3 7 | 1 1 | 184 | | 0.245211 |
| 5 1 | 1 3 | 57 | | 0.898780 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.077680 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.043424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196535
Printed all double excitations greater than 0.037069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8406 %
Double Excitation Contribution : 6.1594 %
||T1||/||T2|| : 3.9032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.683288 |
| 3 7 | 1 1 | 184 | | -0.683288 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.112105 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.112105 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.072434 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.072434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.193743
Printed all double excitations greater than 0.049636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5553 %
Double Excitation Contribution : 7.4447 %
||T1||/||T2|| : 3.5259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.597198 |
| 3 7 | 1 1 | 184 | | 0.597198 |
| 5 1 | 1 3 | 57 | | -0.272280 |
| 5 1 | 2 3 | 58 | | 0.296930 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.120522 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.120522 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.067983 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.056223 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.056223 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.067983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.192411
Printed all double excitations greater than 0.054570
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.184
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2168068732 5.8996151272
2 0.7409326005 20.1618016666
3 0.7619379181 20.7333854344
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.204421998922044
@@ 5 2 -198.680296271639634
@@ 5 3 -198.659290954033509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5065 %
Double Excitation Contribution (+/-): 0.1265 % / 0.3671 %
||T1||/||T2|| : 14.1993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.978735 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.014136 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.014050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9876 %
Double Excitation Contribution (+/-): 0.8737 % / 1.1386 %
||T1||/||T2|| : 6.9780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.685021 |
| 3 7 | 1 1 | 184 | | 0.685021 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.053468 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.053468 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.047665 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.047665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6960 %
Double Excitation Contribution (+/-): 0.8816 % / 1.4223 %
||T1||/||T2|| : 6.5118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.694643 |
| 3 7 | 1 1 | 184 | | 0.694643 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.055402 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.055402 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.051177 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.051177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030358
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2514461353 6.8421973962
2 0.6700263040 18.2323431897
3 0.8436670844 22.9573491785
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.169782736848134
@@ 6 2 -198.751202568138581
@@ 6 3 -198.577561787779160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4249 %
Double Excitation Contribution : 6.5751 %
||T1||/||T2|| : 3.7695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.956089 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.055415 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.188863 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.055864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193313
Printed all double excitations greater than 0.051284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5965 %
Double Excitation Contribution : 6.4035 %
||T1||/||T2|| : 3.8231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.958975 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.155880 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.051576 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.060987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193491
Printed all double excitations greater than 0.050610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5241 %
Double Excitation Contribution : 7.4759 %
||T1||/||T2|| : 3.5180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 47 | | 0.934061 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.064807 |
| 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.059543 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.168395 |
| 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | -0.055714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.192379
Printed all double excitations greater than 0.054684
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2190456703 5.9605358953
2 0.6576955575 17.8968065073
3 0.8345197815 22.7084384045
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.202183201820759
@@ 6 2 -198.763533314701533
@@ 6 3 -198.586709090690988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3959 %
Double Excitation Contribution (+/-): 0.3069 % / 1.2971 %
||T1||/||T2|| : 7.8321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.978723 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.025786 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.077163 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.027747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5926 %
Double Excitation Contribution (+/-): 0.9312 % / 1.4762 %
||T1||/||T2|| : 6.3670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.976020 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.076758 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.071341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197578
Printed all double excitations greater than 0.031032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0811 %
Double Excitation Contribution (+/-): 1.1032 % / 1.8158 %
||T1||/||T2|| : 5.7671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.305282 |
| 5 2 | 2 1 | 47 | | 0.925192 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.035291 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.080695 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.080901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034170
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2514461353 6.8421973962
2 0.6700263040 18.2323431897
3 0.8436670844 22.9573491785
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.169782736848163
@@ 7 2 -198.751202568138581
@@ 7 3 -198.577561787779217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4249 %
Double Excitation Contribution : 6.5751 %
||T1||/||T2|| : 3.7695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.956089 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.055415 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.188863 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.055864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193313
Printed all double excitations greater than 0.051284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5965 %
Double Excitation Contribution : 6.4035 %
||T1||/||T2|| : 3.8231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.958975 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.155880 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.051576 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.060987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193491
Printed all double excitations greater than 0.050610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5241 %
Double Excitation Contribution : 7.4759 %
||T1||/||T2|| : 3.5180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 55 | | 0.934061 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.064807 |
| 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.059543 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.168395 |
| 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | -0.055714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.192379
Printed all double excitations greater than 0.054684
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2190456703 5.9605358953
2 0.6576955575 17.8968065073
3 0.8345197815 22.7084384045
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.202183201820787
@@ 7 2 -198.763533314701561
@@ 7 3 -198.586709090691016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3959 %
Double Excitation Contribution (+/-): 0.3069 % / 1.2971 %
||T1||/||T2|| : 7.8321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.978723 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.025786 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.077163 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.027747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5926 %
Double Excitation Contribution (+/-): 0.9312 % / 1.4762 %
||T1||/||T2|| : 6.3670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.976020 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.076758 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.071341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197578
Printed all double excitations greater than 0.031032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0811 %
Double Excitation Contribution (+/-): 1.1032 % / 1.8158 %
||T1||/||T2|| : 5.7671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.305282 |
| 5 3 | 2 1 | 55 | | 0.925192 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.035291 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.080695 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.080901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034170
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7746333873 21.0788467228
2 0.7761840331 21.1210419414
3 0.9963901357 27.1131548064
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.646595484897318
@@ 8 2 -198.645044839097380
@@ 8 3 -198.424838736432804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8406 %
Double Excitation Contribution : 6.1594 %
||T1||/||T2|| : 3.9033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.683294 |
| 3 6 | 1 1 | 71 | | 0.683282 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.112103 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.112105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193743
Printed all double excitations greater than 0.049636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0074 %
Double Excitation Contribution : 5.9926 %
||T1||/||T2|| : 3.9607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.683701 |
| 3 6 | 1 1 | 71 | | -0.683697 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.112159 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.112159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.193915
Printed all double excitations greater than 0.048960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1835 %
Double Excitation Contribution : 7.8165 %
||T1||/||T2|| : 3.4342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | 0.677731 |
| 7 2 | 1 1 | 25 | | 0.677432 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.135893 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.135961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192024
Printed all double excitations greater than 0.055916
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7619402413 20.7334486510
2 0.7763219220 21.1247940911
3 0.9880547236 26.8863367044
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.659288630865433
@@ 8 2 -198.644906950129496
@@ 8 3 -198.433174148561704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6961 %
Double Excitation Contribution (+/-): 0.8816 % / 1.4223 %
||T1||/||T2|| : 6.5119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.694608 |
| 3 6 | 1 1 | 71 | | 0.694678 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.055404 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.055397 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.051178 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.051172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4848 %
Double Excitation Contribution (+/-): 0.9561 % / 1.5590 %
||T1||/||T2|| : 6.2257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.696276 |
| 3 6 | 1 1 | 71 | | -0.696195 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.057105 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.057111 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.052790 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.052795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197469
Printed all double excitations greater than 0.031719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6355 %
Double Excitation Contribution (+/-): 1.3346 % / 2.0299 %
||T1||/||T2|| : 5.3593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 40 | | 0.693118 |
| 7 2 | 1 1 | 25 | | 0.692983 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.063587 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.069856 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.063603 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.069873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036685
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.4212288721653010
Iter. 1: Coupled cluster CCSD energy : -199.3960481256296760
Iter. 2: Coupled cluster CCSD energy : -199.4061785103511113
Iter. 3: Coupled cluster CCSD energy : -199.4103171191071340
Iter. 4: Coupled cluster CCSD energy : -199.4106068052141154
Iter. 5: Coupled cluster CCSD energy : -199.4106881976669001
Iter. 6: Coupled cluster CCSD energy : -199.4106849329914724
Iter. 7: Coupled cluster CCSD energy : -199.4106743981834029
Iter. 8: Coupled cluster CCSD energy : -199.4106705328759404
Iter. 9: Coupled cluster CCSD energy : -199.4106686423147323
Iter. 10: Coupled cluster CCSD energy : -199.4106684138193373
Iter. 11: Coupled cluster CCSD energy : -199.4106680891030123
Iter. 12: Coupled cluster CCSD energy : -199.4106681158128538
Iter. 13: Coupled cluster CCSD energy : -199.4106681297135992
Iter. 14: Coupled cluster CCSD energy : -199.4106681249695043
CCSD energy converged to within 0.10D-07 is -199.410668124970
Final 2-norm of the CC vector function: 1.46813109D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7566755134
Total RSTAR energy: -199.4212288722
Total CCSD energy: -199.4106681250
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4532119362 12.3325241248
2 0.4586439584 12.4803369683
3 0.8284541316 22.5433836757
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.957456188756822
@@ 1 2 -198.952024166545129
@@ 1 3 -198.582213993355680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2102 %
Double Excitation Contribution : 99.7898 %
||T1||/||T2|| : 0.0459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.018099 |
| 3 3 | 1 1 | 97 | | 0.018099 |
| 6 6 | 1 1 | 168 | | 0.024295 |
| 7 7 | 1 1 | 183 | | -0.024295 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.580390 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.580390 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.349711 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.349711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.009169
Printed all double excitations greater than 0.199790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3974 %
Double Excitation Contribution : 99.6026 %
||T1||/||T2|| : 0.0632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.018792 |
| 3 3 | 1 1 | 97 | | -0.018792 |
| 5 5 | 1 2 | 140 | | -0.041346 |
| 6 6 | 1 1 | 168 | | 0.024773 |
| 7 7 | 1 1 | 183 | | 0.024773 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.572486 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.572486 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.360694 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.360694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.012608
Printed all double excitations greater than 0.199602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.7009 %
Double Excitation Contribution : 50.2991 %
||T1||/||T2|| : 0.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.658977 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.599085 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.176561 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.147964 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.147964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.140998
Printed all double excitations greater than 0.141844
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8205526771 22.3283741607
2 0.8455820318 23.0094575491
3 0.8620574545 23.4577766055
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.590115447883505
@@ 1 2 -198.565086093143265
@@ 1 3 -198.548610670468037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5454 %
Double Excitation Contribution (+/-): 0.3767 % / 1.0779 %
||T1||/||T2|| : 8.2309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.509761 |
| 3 3 | 1 1 | 97 | | -0.509761 |
| 5 5 | 1 2 | 140 | | -0.342956 |
| 6 6 | 1 1 | 168 | | -0.389908 |
| 7 7 | 1 1 | 183 | | -0.389908 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.043754 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.043754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3102 %
Double Excitation Contribution (+/-): 0.2650 % / 1.4249 %
||T1||/||T2|| : 7.6274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.730839 |
| 5 5 | 1 2 | 140 | | -0.626474 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.054478 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.045415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4418 %
Double Excitation Contribution (+/-): 0.3258 % / 1.2324 %
||T1||/||T2|| : 7.9483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.581977 |
| 3 3 | 1 1 | 97 | | -0.581977 |
| 6 6 | 1 1 | 168 | | 0.386559 |
| 7 7 | 1 1 | 183 | | -0.386559 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.026583 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.026583 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.045543 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.045543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024966
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1404913168 3.8229632006
2 0.7646106531 20.8061142520
3 0.8085818670 22.0026318494
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.270176808131225
@@ 2 2 -198.646057471887644
@@ 2 3 -198.602086257924981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4376 %
Double Excitation Contribution : 7.5624 %
||T1||/||T2|| : 3.4962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.949425 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.220212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192289
Printed all double excitations greater than 0.055000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9176 %
Double Excitation Contribution : 5.0824 %
||T1||/||T2|| : 4.3215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.368641 |
| 5 6 | 2 1 | 112 | | 0.889979 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.099499 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.050316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194851
Printed all double excitations greater than 0.045088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8272 %
Double Excitation Contribution : 9.1728 %
||T1||/||T2|| : 3.1467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.875395 |
| 5 6 | 2 1 | 112 | | 0.342023 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.076392 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.063762 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.082912 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.199574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.190607
Printed all double excitations greater than 0.060573
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0985765722 2.6824049804
2 0.7390510061 20.1106008773
3 0.7918437486 21.5471644761
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.312091552762524
@@ 2 2 -198.671617118885081
@@ 2 3 -198.618824376416910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3168 %
Double Excitation Contribution (+/-): 0.1961 % / 1.4871 %
||T1||/||T2|| : 7.6427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.976268 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.029267 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.087552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2774 %
Double Excitation Contribution (+/-): 0.3705 % / 1.3521 %
||T1||/||T2|| : 7.5533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.563549 |
| 5 6 | 2 1 | 112 | | 0.795404 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.036428 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.030991 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.034975 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.047599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.026249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1195 %
Double Excitation Contribution (+/-): 1.5048 % / 22.3757 %
||T1||/||T2|| : 1.7854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.675445 |
| 1 2 | 2 1 | 47 | | -0.289452 |
| 5 6 | 2 1 | 112 | | 0.446164 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.436561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.174493
Printed all double excitations greater than 0.097735
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1404913168 3.8229632006
2 0.7646106531 20.8061142520
3 0.8085818670 22.0026318494
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.270176808131254
@@ 3 2 -198.646057471887644
@@ 3 3 -198.602086257924981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4376 %
Double Excitation Contribution : 7.5624 %
||T1||/||T2|| : 3.4962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.949425 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.220212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192289
Printed all double excitations greater than 0.055000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9176 %
Double Excitation Contribution : 5.0824 %
||T1||/||T2|| : 4.3215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.368641 |
| 5 7 | 2 1 | 120 | | 0.889979 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.099499 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.050316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194851
Printed all double excitations greater than 0.045088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8272 %
Double Excitation Contribution : 9.1728 %
||T1||/||T2|| : 3.1467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.875395 |
| 5 7 | 2 1 | 120 | | 0.342023 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.076392 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.063762 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.082912 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.199574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.190607
Printed all double excitations greater than 0.060573
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0985765722 2.6824049804
2 0.7390510061 20.1106008773
3 0.7918437486 21.5471644761
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.312091552762524
@@ 3 2 -198.671617118885109
@@ 3 3 -198.618824376416910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3168 %
Double Excitation Contribution (+/-): 0.1961 % / 1.4871 %
||T1||/||T2|| : 7.6427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.976268 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.087552 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.029267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2774 %
Double Excitation Contribution (+/-): 0.3705 % / 1.3521 %
||T1||/||T2|| : 7.5533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.563549 |
| 5 7 | 2 1 | 120 | | 0.795404 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.036428 |
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.030991 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.034975 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.047599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.026249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1195 %
Double Excitation Contribution (+/-): 1.5048 % / 22.3757 %
||T1||/||T2|| : 1.7854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.675445 |
| 1 3 | 2 1 | 55 | | -0.289452 |
| 5 7 | 2 1 | 120 | | 0.446164 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.436561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.174493
Printed all double excitations greater than 0.097735
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4532123454 12.3325352598
2 0.8855085884 24.0959144208
3 0.8871962189 24.1418371813
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.957455779554465
@@ 4 2 -198.525159536547335
@@ 4 3 -198.523471906098905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1095 %
Double Excitation Contribution : 99.8905 %
||T1||/||T2|| : 0.0331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.013064 |
| 3 2 | 1 1 | 25 | | 0.013064 |
| 6 7 | 1 1 | 86 | | -0.017535 |
| 7 6 | 1 1 | 71 | | -0.017535 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.837891 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.504872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.006618
Printed all double excitations greater than 0.199890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2702 %
Double Excitation Contribution : 6.7298 %
||T1||/||T2|| : 3.7228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.589677 |
| 3 2 | 1 1 | 25 | | 0.589677 |
| 6 7 | 1 1 | 86 | | 0.341295 |
| 7 6 | 1 1 | 71 | | 0.341295 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.058007 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.089804 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.094251 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.094251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.193153
Printed all double excitations greater than 0.051884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8988 %
Double Excitation Contribution : 5.1012 %
||T1||/||T2|| : 4.3131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.589615 |
| 3 2 | 1 1 | 25 | | -0.589614 |
| 6 7 | 1 1 | 86 | | 0.352412 |
| 7 6 | 1 1 | 71 | | -0.352412 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.094396 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.094396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194832
Printed all double excitations greater than 0.045172
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4437202812 12.0742430539
2 0.8620552535 23.4577167142
3 0.8729996546 23.7555290159
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.966947843755491
@@ 4 2 -198.548612871433505
@@ 4 3 -198.537668470392362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4110 %
Double Excitation Contribution (+/-): 0.1095 % / 99.4795 %
||T1||/||T2|| : 0.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.022869 |
| 3 2 | 1 1 | 25 | | 0.022869 |
| 6 7 | 1 1 | 86 | | 0.035377 |
| 7 6 | 1 1 | 71 | | -0.035377 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.858710 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.463329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.012821
Printed all double excitations greater than 0.199589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4417 %
Double Excitation Contribution (+/-): 0.3263 % / 1.2320 %
||T1||/||T2|| : 7.9480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.581972 |
| 3 2 | 1 1 | 25 | | 0.581972 |
| 6 7 | 1 1 | 86 | | 0.386565 |
| 7 6 | 1 1 | 71 | | 0.386565 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.026619 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.026619 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.045513 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.045513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9219 %
Double Excitation Contribution (+/-): 0.2572 % / 19.8208 %
||T1||/||T2|| : 1.9951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.541668 |
| 3 2 | 1 1 | 25 | | -0.541668 |
| 6 7 | 1 1 | 86 | | 0.321395 |
| 7 6 | 1 1 | 71 | | -0.321395 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.190391 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.364193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.178798
Printed all double excitations greater than 0.089617
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5155458840 14.0287171286
2 0.7940835570 21.6081127637
3 0.8629617328 23.4823832704
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.895122240923769
@@ 5 2 -198.616584567994352
@@ 5 3 -198.547706392144534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8736 %
Double Excitation Contribution : 5.1264 %
||T1||/||T2|| : 4.3020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.235777 |
| 3 7 | 1 1 | 184 | | 0.235777 |
| 5 1 | 1 3 | 57 | | 0.892335 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.109358 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.068647 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.068647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.194806
Printed all double excitations greater than 0.045283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5754 %
Double Excitation Contribution : 5.4246 %
||T1||/||T2|| : 4.1755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.681826 |
| 3 7 | 1 1 | 184 | | -0.681826 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.097697 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.097697 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.061574 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.061574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194500
Printed all double excitations greater than 0.046581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6389 %
Double Excitation Contribution : 7.3611 %
||T1||/||T2|| : 3.5475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.576291 |
| 3 7 | 1 1 | 184 | | 0.576291 |
| 5 1 | 1 3 | 57 | | -0.249974 |
| 5 1 | 2 3 | 58 | | 0.400407 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.100082 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.100082 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.073766 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | 0.072761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.192498
Printed all double excitations greater than 0.054263
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1998562985 5.4383665262
2 0.4815838583 13.1045633974
3 0.4833877318 13.1536492919
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.210811826436469
@@ 5 2 -198.929084266675545
@@ 5 3 -198.927280393187800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4580 %
Double Excitation Contribution (+/-): 0.1146 % / 0.4274 %
||T1||/||T2|| : 13.5465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.977934 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003216 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008228 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009568 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.006061 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.010146 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005547 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004381 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007973 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003529 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007973 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003529 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.009706 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.003993 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.009775 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010978 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | 0.004119 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.004769 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003056 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.004769 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003056 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.008181 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004129 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009257 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.002979 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.002979 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010732 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.003856 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006002 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004406 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.004572 |
| 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.002953 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.006036 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.004021 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003217 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003330 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.003945 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.004981 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003176 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003173 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005186 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | 0.003111 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003173 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005186 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | 0.003111 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003217 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003330 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.003945 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.004981 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003176 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.003712 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003287 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003246 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.002975 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.003529 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.006350 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.003316 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003713 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003405 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003265 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004273 |
| 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | -0.002949 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.003316 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003713 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003405 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003265 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004273 |
| 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | -0.002949 |
| 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | -0.002961 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003976 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004327 |
| 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003072 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.002981 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004277 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004295 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005772 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003417 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003461 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004514 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003968 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005584 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008547 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.002981 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004277 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004295 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005772 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003417 |
| 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003072 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003461 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004514 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005584 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008547 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003968 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006823 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004081 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004327 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003678 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008569 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003664 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.003668 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004890 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.003271 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003840 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.005220 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003208 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006823 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004081 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004327 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003678 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008569 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003664 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.003668 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004890 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.003271 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003840 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.005220 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.002945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6905 %
Double Excitation Contribution (+/-): 0.1037 % / 99.2058 %
||T1||/||T2|| : 0.0834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.051753 |
| 3 7 | 1 1 | 184 | | -0.051753 |
| 6 2 | 1 1 | 85 | | -0.022286 |
| 7 3 | 1 1 | 100 | | 0.022286 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.690645 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.690645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.016620
Printed all double excitations greater than 0.199308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8862 %
Double Excitation Contribution (+/-): 0.0999 % / 99.0138 %
||T1||/||T2|| : 0.0946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.054222 |
| 3 7 | 1 1 | 184 | | -0.054222 |
| 5 1 | 1 2 | 29 | | -0.021813 |
| 5 1 | 1 3 | 57 | | -0.031441 |
| 6 2 | 1 1 | 85 | | 0.021392 |
| 7 3 | 1 1 | 100 | | 0.021392 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.689886 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.689886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.018828
Printed all double excitations greater than 0.199112
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2341558539 6.3717049043
2 0.6925727588 18.8458634343
3 0.7614703940 20.7206634556
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.176512271111250
@@ 6 2 -198.718095366122810
@@ 6 3 -198.649197730971423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1603 %
Double Excitation Contribution : 12.8397 %
||T1||/||T2|| : 2.6054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.922339 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.308985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.186719
Printed all double excitations greater than 0.071665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5176 %
Double Excitation Contribution : 5.4824 %
||T1||/||T2|| : 4.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.956081 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.132329 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.047044 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.047300 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.049039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194440
Printed all double excitations greater than 0.046829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3176 %
Double Excitation Contribution : 85.6824 %
||T1||/||T2|| : 0.4088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.195871 |
| 5 2 | 1 1 | 46 | | 0.292157 |
| 5 2 | 2 1 | 47 | | 0.105928 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.874415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.075677
Printed all double excitations greater than 0.185130
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2109477502 5.7401802788
2 0.6751544733 18.3718877747
3 0.6910430392 18.8042376464
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.199720374772824
@@ 6 2 -198.735513651645846
@@ 6 3 -198.719625085727216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5240 %
Double Excitation Contribution (+/-): 0.1642 % / 2.3118 %
||T1||/||T2|| : 6.2760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.973068 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.124141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.031471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9265 %
Double Excitation Contribution (+/-): 0.5514 % / 4.5220 %
||T1||/||T2|| : 4.3256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.940085 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.063514 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.175405 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.047935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.194861
Printed all double excitations greater than 0.045049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.5387 %
Double Excitation Contribution (+/-): 2.3700 % / 64.0912 %
||T1||/||T2|| : 0.7104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | -0.325334 |
| 1 6 | 2 1 | 113 | | -0.238096 |
| 5 2 | 1 1 | 46 | | 0.361555 |
| 5 2 | 2 1 | 47 | | 0.147014 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.755114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.115825
Printed all double excitations greater than 0.163048
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2341558539 6.3717049043
2 0.6925727588 18.8458634343
3 0.7614703940 20.7206634556
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.176512271111250
@@ 7 2 -198.718095366122810
@@ 7 3 -198.649197730971423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1603 %
Double Excitation Contribution : 12.8397 %
||T1||/||T2|| : 2.6054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.922339 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.308985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.186719
Printed all double excitations greater than 0.071665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5176 %
Double Excitation Contribution : 5.4824 %
||T1||/||T2|| : 4.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.956081 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.132329 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.047044 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.047300 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.049039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194440
Printed all double excitations greater than 0.046829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3176 %
Double Excitation Contribution : 85.6824 %
||T1||/||T2|| : 0.4088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.195871 |
| 5 3 | 1 1 | 54 | | 0.292157 |
| 5 3 | 2 1 | 55 | | 0.105928 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.874415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.075677
Printed all double excitations greater than 0.185130
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2109477502 5.7401802788
2 0.6751544733 18.3718877747
3 0.6910430392 18.8042376464
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.199720374772824
@@ 7 2 -198.735513651645846
@@ 7 3 -198.719625085727245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5240 %
Double Excitation Contribution (+/-): 0.1642 % / 2.3118 %
||T1||/||T2|| : 6.2760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.973068 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.124141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.031471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9265 %
Double Excitation Contribution (+/-): 0.5514 % / 4.5220 %
||T1||/||T2|| : 4.3256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.940085 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.063514 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.175405 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.047935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.194861
Printed all double excitations greater than 0.045049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.5387 %
Double Excitation Contribution (+/-): 2.3700 % / 64.0912 %
||T1||/||T2|| : 0.7104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | -0.325334 |
| 1 7 | 2 1 | 121 | | -0.238096 |
| 5 3 | 1 1 | 54 | | 0.361555 |
| 5 3 | 2 1 | 55 | | 0.147014 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.755114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.115825
Printed all double excitations greater than 0.163048
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4792119205 13.0400196862
2 0.7940830267 21.6080983349
3 0.7964391365 21.6722113436
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.931456204487574
@@ 8 2 -198.616585098241757
@@ 8 3 -198.614228988454585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1668 %
Double Excitation Contribution : 99.8332 %
||T1||/||T2|| : 0.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.025159 |
| 3 6 | 1 1 | 71 | | 0.025159 |
| 6 3 | 1 1 | 40 | | 0.011502 |
| 7 2 | 1 1 | 25 | | -0.011502 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.692749 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.692749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.008168
Printed all double excitations greater than 0.199833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5754 %
Double Excitation Contribution : 5.4246 %
||T1||/||T2|| : 4.1755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.681825 |
| 3 6 | 1 1 | 71 | | 0.681825 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.097698 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.097698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194500
Printed all double excitations greater than 0.046581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9194 %
Double Excitation Contribution : 5.0806 %
||T1||/||T2|| : 4.3223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.682707 |
| 3 6 | 1 1 | 71 | | -0.682707 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.098261 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.098261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194853
Printed all double excitations greater than 0.045081
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4815839192 13.1045650537
2 0.7789930940 21.1974803783
3 0.7945341215 21.6203732492
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.929084205804429
@@ 8 2 -198.631675030947264
@@ 8 3 -198.616134003428613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6904 %
Double Excitation Contribution (+/-): 0.1036 % / 99.2060 %
||T1||/||T2|| : 0.0834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.051750 |
| 3 6 | 1 1 | 71 | | -0.051750 |
| 6 3 | 1 1 | 40 | | 0.022284 |
| 7 2 | 1 1 | 25 | | 0.022284 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690646 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.690646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.016619
Printed all double excitations greater than 0.199308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3129 %
Double Excitation Contribution (+/-): 0.4505 % / 1.2366 %
||T1||/||T2|| : 7.6337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.690116 |
| 3 6 | 1 1 | 71 | | 0.690116 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.049395 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.049395 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.035223 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.035223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198306
Printed all double excitations greater than 0.025978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8403 %
Double Excitation Contribution (+/-): 0.4730 % / 1.6867 %
||T1||/||T2|| : 6.7307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.692696 |
| 3 6 | 1 1 | 71 | | -0.692696 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.049414 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.049414 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.034840 |
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.040892 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.034840 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.040892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.029392
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.4106681249695043
Iter. 1: Coupled cluster CC3 energy : -199.4354417327045041
Iter. 2: Coupled cluster CC3 energy : -199.4334905401275932
Iter. 3: Coupled cluster CC3 energy : -199.4352471913803413
Iter. 4: Coupled cluster CC3 energy : -199.4354376838486758
Iter. 5: Coupled cluster CC3 energy : -199.4354099900298536
Iter. 6: Coupled cluster CC3 energy : -199.4354127229078983
Iter. 7: Coupled cluster CC3 energy : -199.4354163069635320
Iter. 8: Coupled cluster CC3 energy : -199.4354105111859212
Iter. 9: Coupled cluster CC3 energy : -199.4354119062526536
Iter. 10: Coupled cluster CC3 energy : -199.4354113320599424
Iter. 11: Coupled cluster CC3 energy : -199.4354117128845871
Iter. 12: Coupled cluster CC3 energy : -199.4354117179818502
CC3 energy converged to within 0.10D-07 is -199.435411717982
Final 2-norm of the CC vector function: 1.22123023D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7566755134
Total RSTAR energy: -199.4106681250
Total CC3 energy: -199.4354117180
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.828454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2822648837 7.6808181988
2 0.2928316304 7.9683540025
3 0.6899340467 18.7740604232
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.153146834303044
@@ 1 2 -199.142580087624879
@@ 1 3 -198.745477671322959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0970 %
Double Excitation Contribution : 99.9030 %
||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 | 82 | | -0.010657 |
| 3 3 | 1 1 | 97 | | 0.010657 |
| 6 6 | 1 1 | 168 | | 0.016117 |
| 7 7 | 1 1 | 183 | | -0.016117 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.603037 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.603037 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.308630 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.308630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.006229
Printed all double excitations greater than 0.199903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2112 %
Double Excitation Contribution : 99.7888 %
||T1||/||T2|| : 0.0460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.011969 |
| 3 3 | 1 1 | 97 | | -0.011969 |
| 5 5 | 1 2 | 140 | | -0.031921 |
| 6 6 | 1 1 | 168 | | 0.016399 |
| 7 7 | 1 1 | 183 | | 0.016399 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.585998 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.585998 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.337452 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.337452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.009191
Printed all double excitations greater than 0.199789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2976 %
Double Excitation Contribution : 81.7024 %
||T1||/||T2|| : 0.4732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.401636 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.627611 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.359388 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.359388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9020
Printed all single excitations greater than 0.085551
Printed all double excitations greater than 0.180779
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= 0.689934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286637 7.799782
2 0.296898 8.079010
3 0.695596 18.928141
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= 0.695596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286463 7.795057
2 0.296739 8.074666
3 0.695377 18.922170
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= 0.695377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286470 7.795248
2 0.296745 8.074830
3 0.695384 18.922357
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 -198.740027889999453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0996 %
Double Excitation Contribution : 99.9004 %
||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 | 82 | | -0.010869 |
| 3 3 | 1 1 | 97 | | 0.010869 |
| 6 6 | 1 1 | 168 | | 0.016355 |
| 7 7 | 1 1 | 183 | | -0.016355 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.601394 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.601394 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.311305 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.311305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.006311
Printed all double excitations greater than 0.199900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2134 %
Double Excitation Contribution : 99.7866 %
||T1||/||T2|| : 0.0462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.012155 |
| 3 3 | 1 1 | 97 | | -0.012155 |
| 5 5 | 1 2 | 140 | | -0.031895 |
| 6 6 | 1 1 | 168 | | 0.016617 |
| 7 7 | 1 1 | 183 | | 0.016617 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.584869 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.584869 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.339036 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.339036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.009239
Printed all double excitations greater than 0.199786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0661 %
Double Excitation Contribution : 80.9339 %
||T1||/||T2|| : 0.4854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.409889 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.636859 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.347841 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.347841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9031
Printed all single excitations greater than 0.087329
Printed all double excitations greater than 0.179927
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= 0.296745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297584 8.097679
2 0.307177 8.358722
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= 0.307177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297316 8.090367
2 0.306926 8.351889
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= 0.306926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297322 8.090536
2 0.306932 8.352050
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 -199.128479533300435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1059 %
Double Excitation Contribution : 99.8941 %
||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 | 82 | | -0.011378 |
| 3 3 | 1 1 | 97 | | 0.011378 |
| 6 6 | 1 1 | 168 | | 0.016931 |
| 7 7 | 1 1 | 183 | | -0.016931 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.597666 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.597666 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.317279 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.317279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.006507
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2198 %
Double Excitation Contribution : 99.7802 %
||T1||/||T2|| : 0.0469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.012620 |
| 3 3 | 1 1 | 97 | | -0.012620 |
| 5 5 | 1 2 | 140 | | -0.031934 |
| 6 6 | 1 1 | 168 | | 0.017159 |
| 7 7 | 1 1 | 183 | | 0.017159 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.582264 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.582264 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.342659 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.342659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.009376
Printed all double excitations greater than 0.199780
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297568 8.097231
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297562 8.097066
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 -199.137850023414785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1060 %
Double Excitation Contribution : 99.8940 %
||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 | 82 | | -0.011382 |
| 3 3 | 1 1 | 97 | | 0.011382 |
| 6 6 | 1 1 | 168 | | 0.016941 |
| 7 7 | 1 1 | 183 | | -0.016941 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.597624 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.597624 |
| 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.317337 |
| 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.317337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.006510
Printed all double excitations greater than 0.199894
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.862057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8188178738 22.2811677619
2 0.8396955211 22.8492774447
3 0.8580573718 23.3489288184
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.616593844185246
@@ 1 2 -198.595716196856927
@@ 1 3 -198.577354346176293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3951 %
Double Excitation Contribution (+/-): 0.6284 % / 1.9765 %
||T1||/||T2|| : 6.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.503517 |
| 3 3 | 1 1 | 97 | | -0.503517 |
| 5 5 | 1 2 | 140 | | -0.401929 |
| 6 6 | 1 1 | 168 | | -0.365799 |
| 7 7 | 1 1 | 183 | | -0.365799 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.036772 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.036772 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.032637 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.060781 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.060781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2237 %
Double Excitation Contribution (+/-): 1.0456 % / 3.7307 %
||T1||/||T2|| : 4.4651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.687431 |
| 5 5 | 1 2 | 140 | | -0.623794 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.055730 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.071452 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.055730 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.071452 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.065267 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.051130 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.054092 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.054092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9733 %
Double Excitation Contribution (+/-): 24.0756 % / 58.9511 %
||T1||/||T2|| : 0.4521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.231371 |
| 3 3 | 1 1 | 97 | | -0.231371 |
| 6 6 | 1 1 | 168 | | 0.174970 |
| 7 7 | 1 1 | 183 | | -0.174970 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.334132 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.339620 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.334132 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.339620 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.369600 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.369600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.082397
Printed all double excitations greater than 0.182238
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= 0.858057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818808 22.280900
2 0.839702 22.849444
3 0.858161 23.351752
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= 0.858161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818808 22.280907
2 0.839701 22.849439
3 0.858158 23.351679
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 -198.577253291893896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3955 %
Double Excitation Contribution (+/-): 0.6283 % / 1.9762 %
||T1||/||T2|| : 6.1151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.503537 |
| 3 3 | 1 1 | 97 | | -0.503537 |
| 5 5 | 1 2 | 140 | | -0.401820 |
| 6 6 | 1 1 | 168 | | -0.365815 |
| 7 7 | 1 1 | 183 | | -0.365815 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.036774 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.036774 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.032625 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.060780 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.060780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197378
Printed all double excitations greater than 0.032277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2234 %
Double Excitation Contribution (+/-): 1.0456 % / 3.7310 %
||T1||/||T2|| : 4.4649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.687415 |
| 5 5 | 1 2 | 140 | | -0.623858 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.055734 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.071452 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.055734 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.071452 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.065272 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.051131 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.054096 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.054096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9733 %
Double Excitation Contribution (+/-): 24.0756 % / 58.9511 %
||T1||/||T2|| : 0.4521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.231371 |
| 3 3 | 1 1 | 97 | | -0.231371 |
| 6 6 | 1 1 | 168 | | 0.174970 |
| 7 7 | 1 1 | 183 | | -0.174970 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.334132 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.339620 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.334132 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.339620 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.369600 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.369600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.082397
Printed all double excitations greater than 0.182238
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= 0.839701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818830 22.281484
2 0.839822 22.852707
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= 0.839822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818830 22.281492
2 0.839821 22.852702
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 -198.595590331419402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4138 %
Double Excitation Contribution (+/-): 0.6225 % / 1.9637 %
||T1||/||T2|| : 6.1373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.503867 |
| 3 3 | 1 1 | 97 | | -0.503867 |
| 5 5 | 1 2 | 140 | | -0.400557 |
| 6 6 | 1 1 | 168 | | -0.366131 |
| 7 7 | 1 1 | 183 | | -0.366131 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.036667 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.036667 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.032476 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.060649 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.060649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.032163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3593 %
Double Excitation Contribution (+/-): 1.0058 % / 3.6350 %
||T1||/||T2|| : 4.5330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.688737 |
| 5 5 | 1 2 | 140 | | -0.624356 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.054122 |
| 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.069853 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.054122 |
| 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.069853 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.065289 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.051205 |
| 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.052401 |
| 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.052401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.195304
Printed all double excitations greater than 0.043085
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.818830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.818841 22.281793
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.616570861942392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4288 %
Double Excitation Contribution (+/-): 0.6173 % / 1.9539 %
||T1||/||T2|| : 6.1557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.504141 |
| 3 3 | 1 1 | 97 | | -0.504141 |
| 5 5 | 1 2 | 140 | | -0.399659 |
| 6 6 | 1 1 | 168 | | -0.366377 |
| 7 7 | 1 1 | 183 | | -0.366377 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.036603 |
| 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.036603 |
| 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.032375 |
| 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.060525 |
| 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.060525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.032070
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.808582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1345577918 3.6615037700
2 0.6946299000 18.9018410925
3 0.7615600907 20.7231042268
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.300853926223397
@@ 2 2 -198.740781817987425
@@ 2 3 -198.673851627288684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8256 %
Double Excitation Contribution : 11.1744 %
||T1||/||T2|| : 2.8194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.930542 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.282446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.188495
Printed all double excitations greater than 0.066856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4113 %
Double Excitation Contribution : 92.5887 %
||T1||/||T2|| : 0.2829
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 | 47 | | -0.083257 |
| 5 6 | 1 1 | 111 | | 0.242726 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.910726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.054447
Printed all double excitations greater than 0.192446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7231 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 | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.335063 |
| 5 6 | 2 1 | 112 | | 0.887468 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.065182 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.135638 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.059864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192328
Printed all double excitations greater than 0.054863
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= 0.761560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134712 3.665705
2 0.696163 18.943563
3 0.761572 20.723440
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.673839272493439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8676 %
Double Excitation Contribution : 11.1324 %
||T1||/||T2|| : 2.8254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.930773 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.281797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.188539
Printed all double excitations greater than 0.066730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4174 %
Double Excitation Contribution : 92.5826 %
||T1||/||T2|| : 0.2830
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 | 47 | | -0.083742 |
| 5 6 | 1 1 | 111 | | 0.242283 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.910557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.054470
Printed all double excitations greater than 0.192440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5230 %
Double Excitation Contribution : 7.4770 %
||T1||/||T2|| : 3.5177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.335126 |
| 5 6 | 2 1 | 112 | | 0.887747 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.064742 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.135133 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.059761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192378
Printed all double excitations greater than 0.054688
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= 0.696163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134924 3.671457
2 0.698233 18.999875
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= 0.698233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134918 3.671296
2 0.698167 18.998092
Converged root to diff. 0.000066 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.737244664835004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9229 %
Double Excitation Contribution : 11.0771 %
||T1||/||T2|| : 2.8333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.931075 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.280948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.188598
Printed all double excitations greater than 0.066565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4281 %
Double Excitation Contribution : 92.5719 %
||T1||/||T2|| : 0.2833
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 | 47 | | -0.084442 |
| 5 6 | 1 1 | 111 | | 0.241665 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.910327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.054509
Printed all double excitations greater than 0.192429
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136569 3.716244
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136565 3.716135
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 -199.298846269723271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3299 %
Double Excitation Contribution : 10.6701 %
||T1||/||T2|| : 2.8934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.933294 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.274581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.189029
Printed all double excitations greater than 0.065330
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.791844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0965272048 2.6266388557
2 0.6339801184 17.2514765832
3 0.7356108438 20.0169892990
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.338884513213969
@@ 2 2 -198.801431599582429
@@ 2 3 -198.699800874205607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6186 %
Double Excitation Contribution (+/-): 0.2179 % / 2.1635 %
||T1||/||T2|| : 6.4025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.972596 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.034040 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.113527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0096 %
Double Excitation Contribution (+/-): 3.9572 % / 81.0333 %
||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 | 47 | | -0.147270 |
| 1 2 | 6 1 | 51 | | -0.086934 |
| 5 6 | 1 1 | 111 | | 0.326333 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.860763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.077484
Printed all double excitations greater than 0.184380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3743 %
Double Excitation Contribution (+/-): 0.4903 % / 2.1355 %
||T1||/||T2|| : 6.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.554725 |
| 5 6 | 2 1 | 112 | | 0.798626 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.060996 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.042088 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.035658 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.049638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032408
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= 0.735611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096669 2.630502
2 0.635884 17.303294
3 0.735634 20.017628
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.699777408219518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6290 %
Double Excitation Contribution (+/-): 0.2176 % / 2.1534 %
||T1||/||T2|| : 6.4169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.972663 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.033948 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.113187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0294 %
Double Excitation Contribution (+/-): 3.9574 % / 81.0132 %
||T1||/||T2|| : 0.4206
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 | 47 | | -0.148388 |
| 1 2 | 6 1 | 51 | | -0.087112 |
| 5 6 | 1 1 | 111 | | 0.325898 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.860428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.077535
Printed all double excitations greater than 0.184359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3926 %
Double Excitation Contribution (+/-): 0.4869 % / 2.1205 %
||T1||/||T2|| : 6.1116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.554797 |
| 5 6 | 2 1 | 112 | | 0.798754 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.060473 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.041920 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.035467 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.049348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197375
Printed all double excitations greater than 0.032295
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= 0.635884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096921 2.637355
2 0.639118 17.391283
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= 0.639118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096916 2.637226
2 0.639016 17.388505
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= 0.639016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096916 2.637228
2 0.639019 17.388589
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.796392822317699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6463 %
Double Excitation Contribution (+/-): 0.2170 % / 2.1368 %
||T1||/||T2|| : 6.4409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.972772 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.033787 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.112629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0624 %
Double Excitation Contribution (+/-): 3.9592 % / 80.9784 %
||T1||/||T2|| : 0.4211
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 | 47 | | -0.150262 |
| 1 2 | 6 1 | 51 | | -0.087402 |
| 5 6 | 1 1 | 111 | | 0.325104 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.859879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.077621
Printed all double excitations greater than 0.184323
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098159 2.671055
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098159 2.671048
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 -199.337252519057955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7247 %
Double Excitation Contribution (+/-): 0.2143 % / 2.0610 %
||T1||/||T2|| : 6.5536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.973267 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.033096 |
| 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.110044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030168
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.808582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1345577918 3.6615037700
2 0.6946299000 18.9018410925
3 0.7615600907 20.7231042268
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.300853926223397
@@ 3 2 -198.740781817987397
@@ 3 3 -198.673851627288684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8256 %
Double Excitation Contribution : 11.1744 %
||T1||/||T2|| : 2.8194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.930542 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.282446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.188495
Printed all double excitations greater than 0.066856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4113 %
Double Excitation Contribution : 92.5887 %
||T1||/||T2|| : 0.2829
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 | 55 | | -0.083257 |
| 5 7 | 1 1 | 119 | | 0.242726 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.910726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.054447
Printed all double excitations greater than 0.192446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7231 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 | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.335063 |
| 5 7 | 2 1 | 120 | | 0.887468 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.065182 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.135638 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.059864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192328
Printed all double excitations greater than 0.054863
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= 0.761560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134712 3.665705
2 0.696163 18.943563
3 0.761572 20.723440
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.673839272493439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8676 %
Double Excitation Contribution : 11.1324 %
||T1||/||T2|| : 2.8254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.930773 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.281797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.188539
Printed all double excitations greater than 0.066730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4174 %
Double Excitation Contribution : 92.5826 %
||T1||/||T2|| : 0.2830
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 | 55 | | -0.083742 |
| 5 7 | 1 1 | 119 | | 0.242283 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.910557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.054470
Printed all double excitations greater than 0.192440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5230 %
Double Excitation Contribution : 7.4770 %
||T1||/||T2|| : 3.5177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.335126 |
| 5 7 | 2 1 | 120 | | 0.887747 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.064742 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.135133 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.059761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.192378
Printed all double excitations greater than 0.054688
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= 0.696163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134924 3.671457
2 0.698233 18.999875
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= 0.698233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134918 3.671296
2 0.698167 18.998092
Converged root to diff. 0.000066 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.737244664834975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9229 %
Double Excitation Contribution : 11.0771 %
||T1||/||T2|| : 2.8333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.931075 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.280948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.188598
Printed all double excitations greater than 0.066565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4281 %
Double Excitation Contribution : 92.5719 %
||T1||/||T2|| : 0.2833
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 | 55 | | -0.084442 |
| 5 7 | 1 1 | 119 | | 0.241665 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.910327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.054509
Printed all double excitations greater than 0.192429
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136569 3.716244
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136565 3.716135
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 -199.298846269723271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3299 %
Double Excitation Contribution : 10.6701 %
||T1||/||T2|| : 2.8934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.933294 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.274581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.189029
Printed all double excitations greater than 0.065330
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.791844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0965272048 2.6266388557
2 0.6339801184 17.2514765832
3 0.7356108438 20.0169892990
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.338884513213969
@@ 3 2 -198.801431599582429
@@ 3 3 -198.699800874205607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6186 %
Double Excitation Contribution (+/-): 0.2179 % / 2.1635 %
||T1||/||T2|| : 6.4025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.972596 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.113527 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.034040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197604
Printed all double excitations greater than 0.030863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0096 %
Double Excitation Contribution (+/-): 3.9572 % / 81.0333 %
||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 | 55 | | -0.147270 |
| 1 3 | 6 1 | 59 | | -0.086934 |
| 5 7 | 1 1 | 119 | | 0.326333 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.860763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.077484
Printed all double excitations greater than 0.184380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3743 %
Double Excitation Contribution (+/-): 0.4903 % / 2.1355 %
||T1||/||T2|| : 6.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.554725 |
| 5 7 | 2 1 | 120 | | 0.798626 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.060996 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.042088 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.035658 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.049638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032408
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= 0.735611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096669 2.630502
2 0.635884 17.303294
3 0.735634 20.017628
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.699777408219518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6290 %
Double Excitation Contribution (+/-): 0.2176 % / 2.1534 %
||T1||/||T2|| : 6.4169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.972663 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.113187 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.033948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0294 %
Double Excitation Contribution (+/-): 3.9574 % / 81.0132 %
||T1||/||T2|| : 0.4206
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 | 55 | | -0.148388 |
| 1 3 | 6 1 | 59 | | -0.087112 |
| 5 7 | 1 1 | 119 | | 0.325898 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.860428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.077535
Printed all double excitations greater than 0.184359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3926 %
Double Excitation Contribution (+/-): 0.4869 % / 2.1205 %
||T1||/||T2|| : 6.1116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.554797 |
| 5 7 | 2 1 | 120 | | 0.798754 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.060473 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.041920 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.035467 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.049348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197375
Printed all double excitations greater than 0.032295
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= 0.635884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096921 2.637355
2 0.639118 17.391283
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= 0.639118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096916 2.637226
2 0.639016 17.388505
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= 0.639016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096916 2.637228
2 0.639019 17.388589
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.796392822317699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6463 %
Double Excitation Contribution (+/-): 0.2170 % / 2.1368 %
||T1||/||T2|| : 6.4409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.972772 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.112629 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.033787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0624 %
Double Excitation Contribution (+/-): 3.9592 % / 80.9784 %
||T1||/||T2|| : 0.4211
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 | 55 | | -0.150262 |
| 1 3 | 6 1 | 59 | | -0.087402 |
| 5 7 | 1 1 | 119 | | 0.325104 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.859879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.077621
Printed all double excitations greater than 0.184323
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098159 2.671055
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098159 2.671048
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 -199.337252519057955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7247 %
Double Excitation Contribution (+/-): 0.2143 % / 2.0610 %
||T1||/||T2|| : 6.5536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.973267 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.110044 |
| 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.033096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197712
Printed all double excitations greater than 0.030168
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.887196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2803131262 7.6277081759
2 0.6915168093 18.8171295853
3 0.8838570464 24.0509736752
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.155098591790676
@@ 4 2 -198.743894908691146
@@ 4 3 -198.551554671620153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0500 %
Double Excitation Contribution : 99.9500 %
||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 | 40 | | 0.007628 |
| 3 2 | 1 1 | 25 | | 0.007628 |
| 6 7 | 1 1 | 86 | | -0.011557 |
| 7 6 | 1 1 | 71 | | -0.011557 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.871756 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.443687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.004471
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3194 %
Double Excitation Contribution : 99.6806 %
||T1||/||T2|| : 0.0566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.035261 |
| 3 2 | 1 1 | 25 | | 0.035261 |
| 6 7 | 1 1 | 86 | | 0.015544 |
| 7 6 | 1 1 | 71 | | 0.015544 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.439503 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.866161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.011302
Printed all double excitations greater than 0.199680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0011 %
Double Excitation Contribution : 9.9989 %
||T1||/||T2|| : 3.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.605097 |
| 3 2 | 1 1 | 25 | | 0.605098 |
| 6 7 | 1 1 | 86 | | 0.286141 |
| 7 6 | 1 1 | 71 | | 0.286141 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.078200 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.078200 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.147476 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.147475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.189738
Printed all double excitations greater than 0.063242
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= 0.883857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280426 7.630773
2 0.691768 18.823952
3 0.883860 24.051052
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.551551777042050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0500 %
Double Excitation Contribution : 99.9500 %
||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 | 40 | | 0.007630 |
| 3 2 | 1 1 | 25 | | 0.007630 |
| 6 7 | 1 1 | 86 | | -0.011557 |
| 7 6 | 1 1 | 71 | | -0.011557 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.871697 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.443801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.004472
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3205 %
Double Excitation Contribution : 99.6795 %
||T1||/||T2|| : 0.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.035324 |
| 3 2 | 1 1 | 25 | | 0.035324 |
| 6 7 | 1 1 | 86 | | 0.015576 |
| 7 6 | 1 1 | 71 | | 0.015576 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.439597 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.866084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.011322
Printed all double excitations greater than 0.199679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0039 %
Double Excitation Contribution : 9.9961 %
||T1||/||T2|| : 3.0006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.605112 |
| 3 2 | 1 1 | 25 | | 0.605113 |
| 6 7 | 1 1 | 86 | | 0.286132 |
| 7 6 | 1 1 | 71 | | 0.286132 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.078194 |
| 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.078194 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.147446 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.147446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.189741
Printed all double excitations greater than 0.063233
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= 0.691768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286579 7.798220
2 0.705211 19.189767
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= 0.705211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286168 7.787031
2 0.704328 19.165744
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= 0.704328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286195 7.787769
2 0.704386 19.167332
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 -198.731025219671835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0518 %
Double Excitation Contribution : 99.9482 %
||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 | 40 | | 0.007845 |
| 3 2 | 1 1 | 25 | | 0.007845 |
| 6 7 | 1 1 | 86 | | -0.011791 |
| 7 6 | 1 1 | 71 | | -0.011791 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.868613 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.449256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.004552
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3841 %
Double Excitation Contribution : 99.6159 %
||T1||/||T2|| : 0.0621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.038608 |
| 3 2 | 1 1 | 25 | | 0.038608 |
| 6 7 | 1 1 | 86 | | 0.017632 |
| 7 6 | 1 1 | 71 | | 0.017632 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.443422 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.862132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.012395
Printed all double excitations greater than 0.199616
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297852 8.104962
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297555 8.096883
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.297555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.297563 8.097090
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.137849139500986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0553 %
Double Excitation Contribution : 99.9447 %
||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 | 40 | | 0.008227 |
| 3 2 | 1 1 | 25 | | 0.008227 |
| 6 7 | 1 1 | 86 | | -0.012238 |
| 7 6 | 1 1 | 71 | | -0.012238 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.863292 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.458519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.004703
Printed all double excitations greater than 0.199945
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.873000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2646176824 7.2006134259
2 0.6155807240 16.7508035929
3 0.8539168083 23.2362583541
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.170794035532026
@@ 4 2 -198.819830993986187
@@ 4 3 -198.581494909679208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1849 %
Double Excitation Contribution (+/-): 0.1036 % / 99.7114 %
||T1||/||T2|| : 0.0430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.013028 |
| 3 2 | 1 1 | 25 | | 0.013028 |
| 6 7 | 1 1 | 86 | | 0.022852 |
| 6 7 | 2 1 | 87 | | 0.009096 |
| 7 6 | 1 1 | 71 | | -0.022852 |
| 7 6 | 2 1 | 72 | | -0.009096 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.904873 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.368158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.008600
Printed all double excitations greater than 0.199815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7062 %
Double Excitation Contribution (+/-): 0.1036 % / 99.1903 %
||T1||/||T2|| : 0.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.053235 |
| 3 2 | 1 1 | 25 | | 0.053234 |
| 6 7 | 1 1 | 86 | | -0.017992 |
| 7 6 | 1 1 | 71 | | 0.017992 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.364373 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.899022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.016807
Printed all double excitations greater than 0.199293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1295 %
Double Excitation Contribution (+/-): 5.2803 % / 93.5902 %
||T1||/||T2|| : 0.1069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.057357 |
| 3 2 | 1 1 | 25 | | 0.057343 |
| 6 7 | 1 1 | 86 | | -0.047546 |
| 7 6 | 1 1 | 71 | | 0.047527 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.427928 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | 0.427924 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (+) 17485 | 0.206160 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | -0.483198 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.483205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.021256
Printed all double excitations greater than 0.198867
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= 0.853917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265335 7.220135
2 0.616987 16.789080
3 0.854550 23.253491
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= 0.854550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265311 7.219493
2 0.616941 16.787826
3 0.854529 23.252930
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.580882237935100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1857 %
Double Excitation Contribution (+/-): 0.1036 % / 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 | 40 | | -0.013065 |
| 3 2 | 1 1 | 25 | | 0.013065 |
| 6 7 | 1 1 | 86 | | 0.022911 |
| 6 7 | 2 1 | 87 | | 0.009097 |
| 7 6 | 1 1 | 71 | | -0.022910 |
| 7 6 | 2 1 | 72 | | -0.009097 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.904423 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.369163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.008618
Printed all double excitations greater than 0.199814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7169 %
Double Excitation Contribution (+/-): 0.1035 % / 99.1796 %
||T1||/||T2|| : 0.0850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.053629 |
| 3 2 | 1 1 | 25 | | 0.053629 |
| 6 7 | 1 1 | 86 | | -0.018256 |
| 7 6 | 1 1 | 71 | | 0.018256 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.365196 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.898464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.016934
Printed all double excitations greater than 0.199282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1786 %
Double Excitation Contribution (+/-): 5.2108 % / 93.6106 %
||T1||/||T2|| : 0.1092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.058848 |
| 3 2 | 1 1 | 25 | | 0.058832 |
| 6 7 | 1 1 | 86 | | -0.048270 |
| 7 6 | 1 1 | 71 | | 0.048263 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.428431 |
| 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | 0.428426 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (+) 17485 | 0.204621 |
| 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | -0.483022 |
| 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.483028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.021712
Printed all double excitations greater than 0.198818
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= 0.616941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273603 7.445119
2 0.632981 17.224292
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= 0.632981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273078 7.430826
2 0.631978 17.196989
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= 0.631978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273111 7.431722
2 0.632040 17.198691
Converged root to diff. -0.000063 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.803371420790626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1944 %
Double Excitation Contribution (+/-): 0.1028 % / 99.7027 %
||T1||/||T2|| : 0.0441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.013534 |
| 3 2 | 1 1 | 25 | | 0.013534 |
| 6 7 | 1 1 | 86 | | 0.023547 |
| 6 7 | 2 1 | 87 | | 0.009117 |
| 7 6 | 1 1 | 71 | | -0.023547 |
| 7 6 | 2 1 | 72 | | -0.009117 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.899599 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.379752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.008819
Printed all double excitations greater than 0.199805
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8509 %
Double Excitation Contribution (+/-): 0.1031 % / 99.0461 %
||T1||/||T2|| : 0.0926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.058316 |
| 3 2 | 1 1 | 25 | | 0.058316 |
| 6 7 | 1 1 | 86 | | -0.021338 |
| 7 6 | 1 1 | 71 | | 0.021338 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.373785 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.892408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.018448
Printed all double excitations greater than 0.199147
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283893 7.725134
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283596 7.717030
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283604 7.717254
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 -199.151807846354615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2062 %
Double Excitation Contribution (+/-): 0.1020 % / 99.6918 %
||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 | 40 | | -0.014141 |
| 3 2 | 1 1 | 25 | | 0.014141 |
| 6 7 | 1 1 | 86 | | 0.024372 |
| 6 7 | 2 1 | 87 | | 0.009145 |
| 7 6 | 1 1 | 71 | | -0.024372 |
| 7 6 | 2 1 | 72 | | -0.009145 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.893744 |
| 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.392193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.009081
Printed all double excitations greater than 0.199794
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.862962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4986431137 13.5687693507
2 0.6515924575 17.7307327107
3 0.7179727284 19.5370317646
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.936768604277574
@@ 5 2 -198.783819260433035
@@ 5 3 -198.717438989588175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4356 %
Double Excitation Contribution : 7.5644 %
||T1||/||T2|| : 3.4957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.195500 |
| 3 7 | 1 1 | 184 | | 0.195500 |
| 5 1 | 1 3 | 57 | | 0.902735 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.115925 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.122302 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.122302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.192287
Printed all double excitations greater than 0.055007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3824 %
Double Excitation Contribution : 99.6176 %
||T1||/||T2|| : 0.0620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.039300 |
| 3 7 | 1 1 | 184 | | 0.039300 |
| 6 2 | 1 1 | 85 | | -0.015740 |
| 7 3 | 1 1 | 100 | | 0.015740 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.685472 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.685472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.012368
Printed all double excitations greater than 0.199617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2368 %
Double Excitation Contribution : 94.7632 %
||T1||/||T2|| : 0.2351
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 | | 0.168476 |
| 5 1 | 1 3 | 57 | | 0.149347 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.655902 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.655902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.045768
Printed all double excitations greater than 0.194693
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= 0.717973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500372 13.615812
2 0.662462 18.026516
3 0.727321 19.791403
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= 0.727321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500266 13.612922
2 0.661796 18.008389
3 0.726747 19.775797
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= 0.726747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500272 13.613085
2 0.661837 18.009503
3 0.726783 19.776759
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 -198.708629159712075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5947 %
Double Excitation Contribution : 7.4053 %
||T1||/||T2|| : 3.5361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.198110 |
| 3 7 | 1 1 | 184 | | 0.198110 |
| 5 1 | 1 3 | 57 | | 0.902241 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.116418 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.118732 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.118732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192452
Printed all double excitations greater than 0.054425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4630 %
Double Excitation Contribution : 99.5370 %
||T1||/||T2|| : 0.0682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.043682 |
| 3 7 | 1 1 | 184 | | 0.043682 |
| 6 2 | 1 1 | 85 | | -0.016749 |
| 7 3 | 1 1 | 100 | | 0.016749 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.684321 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.684321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.013609
Printed all double excitations greater than 0.199536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1818 %
Double Excitation Contribution : 94.8182 %
||T1||/||T2|| : 0.2338
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 | | 0.171705 |
| 5 1 | 1 3 | 57 | | 0.143519 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.655287 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.655287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.045527
Printed all double excitations greater than 0.194749
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= 0.661837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500986 13.632531
2 0.666375 18.132983
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= 0.666375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500937 13.631200
2 0.666064 18.124532
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= 0.666064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500941 13.631285
2 0.666086 18.125112
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 -198.769326081277853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6600 %
Double Excitation Contribution : 7.3400 %
||T1||/||T2|| : 3.5530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.199185 |
| 3 7 | 1 1 | 184 | | 0.199185 |
| 5 1 | 1 3 | 57 | | 0.902031 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.116603 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.117253 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.117253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192520
Printed all double excitations greater than 0.054185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5012 %
Double Excitation Contribution : 99.4988 %
||T1||/||T2|| : 0.0710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.045618 |
| 3 7 | 1 1 | 184 | | 0.045618 |
| 6 2 | 1 1 | 85 | | -0.017182 |
| 7 3 | 1 1 | 100 | | 0.017182 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.683829 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.683829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.014159
Printed all double excitations greater than 0.199498
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502605 13.676586
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502591 13.676188
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 -198.932821051142412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8061 %
Double Excitation Contribution : 7.1939 %
||T1||/||T2|| : 3.5918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.201780 |
| 3 7 | 1 1 | 184 | | 0.201780 |
| 5 1 | 1 3 | 57 | | 0.901445 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.116998 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.113904 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.113904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.192672
Printed all double excitations greater than 0.053643
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.483388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2071492207 5.6368170336
2 0.3294034365 8.9635234717
3 0.3316171665 9.0237621276
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.228262497268901
@@ 5 2 -199.106008281444872
@@ 5 3 -199.103794551507519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3774 %
Double Excitation Contribution (+/-): 0.1239 % / 0.4987 %
||T1||/||T2|| : 12.6342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.977980 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003273 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.009026 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010498 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.006461 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.010698 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005721 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004480 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008486 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003516 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008486 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003516 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010113 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.004170 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.010419 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012330 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | 0.004239 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005414 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005414 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.008827 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004445 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010012 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011235 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004004 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006169 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004562 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.005026 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.006471 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.004300 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003806 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003418 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.004462 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.005609 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003334 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003302 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005482 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | 0.003175 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003302 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005482 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | 0.003175 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003806 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003418 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.004462 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.005609 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003334 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.003752 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003186 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003260 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003198 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.003700 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.007206 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.003380 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003726 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003512 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003283 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004176 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.003380 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003726 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003512 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003283 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004176 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003900 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004401 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003280 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004523 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004386 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005740 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003593 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003525 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004560 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004084 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.006065 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009242 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003280 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004523 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004386 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005740 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003593 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003525 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004560 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.006065 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009242 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004084 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007918 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004287 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004748 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003900 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009957 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003728 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004163 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.011675 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.004762 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.004237 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.005624 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003354 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007918 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004287 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004748 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003900 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009957 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003728 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004163 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.011675 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.004762 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004237 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.005624 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.003156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2882 %
Double Excitation Contribution (+/-): 0.0960 % / 99.6158 %
||T1||/||T2|| : 0.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.030512 |
| 3 7 | 1 1 | 184 | | -0.030512 |
| 6 2 | 1 1 | 85 | | -0.016720 |
| 7 3 | 1 1 | 100 | | 0.016720 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.690907 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.690907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.010738
Printed all double excitations greater than 0.199712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7391 %
Double Excitation Contribution (+/-): 0.0926 % / 99.1683 %
||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 | 169 | | -0.030598 |
| 3 7 | 1 1 | 184 | | -0.030598 |
| 5 1 | 1 3 | 57 | | -0.064647 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.689292 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.689292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.017194
Printed all double excitations greater than 0.199260
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= 0.331617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207393 5.643437
2 0.332936 9.059640
3 0.335132 9.119395
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= 0.335132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207388 5.643323
2 0.332857 9.057486
3 0.335053 9.117253
Converged root to diff. 0.000079 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.100358840780530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3805 %
Double Excitation Contribution (+/-): 0.1236 % / 0.4959 %
||T1||/||T2|| : 12.6656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.977986 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003272 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.009004 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010471 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.006452 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.010687 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005718 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004478 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008474 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003519 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008474 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003519 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010102 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.004167 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.010403 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012286 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | 0.004238 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005392 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005392 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.008815 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004436 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009993 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011226 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004002 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006166 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004560 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.005011 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.006459 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.004293 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003784 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003414 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.004443 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.005586 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003330 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003301 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005475 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | 0.003173 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003301 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005475 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | 0.003173 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003784 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003414 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.004443 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.005586 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003330 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.003752 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003190 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003261 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003192 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.003702 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.007182 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.003381 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003729 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003508 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003282 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004182 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.003381 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003729 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003508 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003282 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004182 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003905 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004401 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003264 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004515 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004382 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005747 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003589 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003524 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004560 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004082 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.006054 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009223 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003264 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004515 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004382 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005747 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003589 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003524 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004560 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.006054 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009223 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004082 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007890 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004285 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004737 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003894 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009919 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003728 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004145 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.011360 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.004695 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.004219 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.005614 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003351 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007890 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004285 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004737 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003894 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009919 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003728 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004145 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.011360 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.004695 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004219 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.005614 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.003148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2957 %
Double Excitation Contribution (+/-): 0.0956 % / 99.6087 %
||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 | 169 | | 0.031006 |
| 3 7 | 1 1 | 184 | | -0.031006 |
| 6 2 | 1 1 | 85 | | -0.016903 |
| 7 3 | 1 1 | 100 | | 0.016903 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.690831 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.690831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.010876
Printed all double excitations greater than 0.199704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7277 %
Double Excitation Contribution (+/-): 0.0922 % / 99.1801 %
||T1||/||T2|| : 0.0856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | -0.031123 |
| 3 7 | 1 1 | 184 | | -0.031123 |
| 5 1 | 1 3 | 57 | | -0.063161 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.689281 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.689281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.017061
Printed all double excitations greater than 0.199271
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= 0.332857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207391 5.643396
2 0.332908 9.058881
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 -199.102503956468240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3805 %
Double Excitation Contribution (+/-): 0.1236 % / 0.4959 %
||T1||/||T2|| : 12.6656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.977986 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003272 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.009004 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010471 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.006452 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.010687 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005718 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004478 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008474 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003519 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008474 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003519 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010102 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.004167 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.010403 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012286 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | 0.004238 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005392 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005392 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.008815 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004436 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009993 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011226 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004002 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006166 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004560 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.005011 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.006459 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.004293 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003784 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003414 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.004443 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.005586 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003330 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003301 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005475 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | 0.003173 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003301 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005475 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | 0.003173 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003784 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003414 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.004443 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.005586 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003330 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.003752 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003190 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003261 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003192 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.003702 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.007182 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.003381 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003729 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003508 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003282 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004182 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.003381 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003729 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003508 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003282 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004182 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003905 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004401 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003264 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004515 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004382 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005747 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003589 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003524 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004560 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004082 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.006054 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009223 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003264 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004515 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004382 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005747 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003589 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003524 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004560 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.006054 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009223 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004082 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007890 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004285 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004737 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003894 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009919 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003728 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004145 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.011360 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.004695 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.004219 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.005614 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003351 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007890 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004285 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004737 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003894 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009919 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003728 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004145 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.011360 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.004695 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004219 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.005614 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.003148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2957 %
Double Excitation Contribution (+/-): 0.0956 % / 99.6087 %
||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 | 169 | | 0.031006 |
| 3 7 | 1 1 | 184 | | -0.031006 |
| 6 2 | 1 1 | 85 | | -0.016903 |
| 7 3 | 1 1 | 100 | | 0.016903 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.690831 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.690831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.010876
Printed all double excitations greater than 0.199704
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207581 5.648555
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207580 5.648550
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 -199.227831329330428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3821 %
Double Excitation Contribution (+/-): 0.1234 % / 0.4945 %
||T1||/||T2|| : 12.6826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.977986 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003271 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008985 |
| 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010448 |
| 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.006446 |
| 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.010678 |
| 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005716 |
| 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004477 |
| 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008463 |
| 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003519 |
| 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008463 |
| 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003519 |
| 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010092 |
| 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.004164 |
| 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.010389 |
| 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012247 |
| 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | 0.004237 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005375 |
| 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003147 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005375 |
| 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003147 |
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.008803 |
| 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004430 |
| 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009976 |
| 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011217 |
| 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004000 |
| 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006164 |
| 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004558 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.004998 |
| 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.006449 |
| 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.004289 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003767 |
| 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003411 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.004428 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.005569 |
| 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003327 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003299 |
| 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005472 |
| 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | 0.003173 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003299 |
| 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005472 |
| 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | 0.003173 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003767 |
| 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003411 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.004428 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.005569 |
| 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003327 |
| 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.003752 |
| 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003193 |
| 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003261 |
| 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003188 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.003702 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.007165 |
| 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.003378 |
| 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003729 |
| 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003506 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003280 |
| 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004186 |
| 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.003378 |
| 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003729 |
| 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003506 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003280 |
| 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004186 |
| 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003908 |
| 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004402 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003253 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004509 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004378 |
| 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005752 |
| 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003587 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003524 |
| 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004560 |
| 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004081 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.006044 |
| 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009211 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003253 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004509 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004378 |
| 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005752 |
| 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003587 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003524 |
| 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004560 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.006044 |
| 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009211 |
| 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004081 |
| 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007860 |
| 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004281 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004729 |
| 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003891 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009882 |
| 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003727 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004131 |
| 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.011294 |
| 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.004661 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.004206 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.005606 |
| 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003347 |
| 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007860 |
| 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004281 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004729 |
| 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003891 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009882 |
| 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003727 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004131 |
| 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.011294 |
| 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.004661 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004206 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.005606 |
| 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003144
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.761470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2159850489 5.8772521503
2 0.6120018612 16.6534177834
3 0.6903757571 18.7860799761
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.219426669040530
@@ 6 2 -198.823409856740682
@@ 6 3 -198.745035960868478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6102 %
Double Excitation Contribution : 22.3898 %
||T1||/||T2|| : 1.8618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.870010 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.429040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.176193
Printed all double excitations greater than 0.094636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0617 %
Double Excitation Contribution : 82.9383 %
||T1||/||T2|| : 0.4536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.092066 |
| 5 2 | 1 1 | 46 | | 0.391135 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.859086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.082612
Printed all double excitations greater than 0.182141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0875 %
Double Excitation Contribution : 7.9125 %
||T1||/||T2|| : 3.4115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.945821 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.168929 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.057827 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.060930 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.059617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191924
Printed all double excitations greater than 0.056258
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= 0.690376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216395 5.888406
2 0.614165 16.712275
3 0.690317 18.784486
Converged root to diff. 0.000059 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.745094527049815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7947 %
Double Excitation Contribution : 22.2053 %
||T1||/||T2|| : 1.8717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.871063 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.427003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.176403
Printed all double excitations greater than 0.094245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9930 %
Double Excitation Contribution : 83.0070 %
||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 | 113 | | -0.092858 |
| 5 2 | 1 1 | 46 | | 0.389989 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.859305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.082445
Printed all double excitations greater than 0.182216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1565 %
Double Excitation Contribution : 7.8435 %
||T1||/||T2|| : 3.4278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.946162 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.167903 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.057509 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.060513 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.059344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191996
Printed all double excitations greater than 0.056012
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= 0.614165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216821 5.899999
2 0.616397 16.773028
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= 0.616397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216809 5.899676
2 0.616333 16.771276
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.819078637554867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9782 %
Double Excitation Contribution : 22.0218 %
||T1||/||T2|| : 1.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.872109 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.424977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.176611
Printed all double excitations greater than 0.093855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9253 %
Double Excitation Contribution : 83.0747 %
||T1||/||T2|| : 0.4514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.093723 |
| 5 2 | 1 1 | 46 | | 0.388832 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.859523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.082281
Printed all double excitations greater than 0.182291
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218846 5.955091
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218836 5.954839
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.216575397783544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8299 %
Double Excitation Contribution : 21.1701 %
||T1||/||T2|| : 1.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.876946 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.415433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.177572
Printed all double excitations greater than 0.092022
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.691043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2014789532 5.4825212064
2 0.5322929835 14.4844288854
3 0.6749313664 18.3658167266
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.233932764758492
@@ 6 2 -198.903118734516227
@@ 6 3 -198.760480351575694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4357 %
Double Excitation Contribution (+/-): 0.1634 % / 4.4008 %
||T1||/||T2|| : 4.5727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.962366 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.185628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195382
Printed all double excitations greater than 0.042728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1837 %
Double Excitation Contribution (+/-): 2.5479 % / 65.2684 %
||T1||/||T2|| : 0.6889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.156283 |
| 5 2 | 1 1 | 46 | | 0.523895 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.766025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.113461
Printed all double excitations greater than 0.164701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3771 %
Double Excitation Contribution (+/-): 0.6939 % / 1.9290 %
||T1||/||T2|| : 6.0931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.964723 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.083486 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.059321 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.032410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032391
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= 0.674931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201544 5.484279
2 0.532819 14.498739
3 0.674912 18.365287
Converged root to diff. 0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.760499834391936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4465 %
Double Excitation Contribution (+/-): 0.1634 % / 4.3901 %
||T1||/||T2|| : 4.5783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.962427 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.185356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195393
Printed all double excitations greater than 0.042678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1628 %
Double Excitation Contribution (+/-): 2.5481 % / 65.2891 %
||T1||/||T2|| : 0.6886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.156592 |
| 5 2 | 1 1 | 46 | | 0.523573 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.766110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.113424
Printed all double excitations greater than 0.164727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3818 %
Double Excitation Contribution (+/-): 0.6923 % / 1.9258 %
||T1||/||T2|| : 6.0987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.964758 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.083395 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.059238 |
| 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.032378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032362
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= 0.532819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202099 5.499403
2 0.537281 14.620169
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= 0.537281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202088 5.499089
2 0.537147 14.616526
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= 0.537147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202088 5.499095
2 0.537151 14.616632
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 -198.898260367920642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5343 %
Double Excitation Contribution (+/-): 0.1633 % / 4.3024 %
||T1||/||T2|| : 4.6252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.962911 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.183160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0009 %
Double Excitation Contribution (+/-): 2.5465 % / 65.4526 %
||T1||/||T2|| : 0.6860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | -0.159360 |
| 5 2 | 1 1 | 46 | | 0.520907 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.766788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.113139
Printed all double excitations greater than 0.164923
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203290 5.531790
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203290 5.531798
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 -199.232121892671699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7130 %
Double Excitation Contribution (+/-): 0.1632 % / 4.1239 %
||T1||/||T2|| : 4.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 46 | | 0.963895 |
+-----------------------------------------------------------------------------+
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.178592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041410
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.761470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2159850489 5.8772521503
2 0.6120018612 16.6534177834
3 0.6903757571 18.7860799761
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.219426669040530
@@ 7 2 -198.823409856740653
@@ 7 3 -198.745035960868478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6102 %
Double Excitation Contribution : 22.3898 %
||T1||/||T2|| : 1.8618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.870010 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.429040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.176193
Printed all double excitations greater than 0.094636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0617 %
Double Excitation Contribution : 82.9383 %
||T1||/||T2|| : 0.4536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.092066 |
| 5 3 | 1 1 | 54 | | 0.391135 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.859086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.082612
Printed all double excitations greater than 0.182141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0875 %
Double Excitation Contribution : 7.9125 %
||T1||/||T2|| : 3.4115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.945821 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.168929 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.057827 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.060930 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.059617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191924
Printed all double excitations greater than 0.056258
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= 0.690376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216395 5.888406
2 0.614165 16.712275
3 0.690317 18.784486
Converged root to diff. 0.000059 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.745094527049815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7947 %
Double Excitation Contribution : 22.2053 %
||T1||/||T2|| : 1.8717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.871063 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.427003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.176403
Printed all double excitations greater than 0.094245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9930 %
Double Excitation Contribution : 83.0070 %
||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 | 121 | | -0.092858 |
| 5 3 | 1 1 | 54 | | 0.389989 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.859305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.082445
Printed all double excitations greater than 0.182216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1565 %
Double Excitation Contribution : 7.8435 %
||T1||/||T2|| : 3.4278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.946162 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.167903 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.057509 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.060513 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.059344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191996
Printed all double excitations greater than 0.056012
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= 0.614165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216821 5.899999
2 0.616397 16.773028
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= 0.616397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216809 5.899676
2 0.616333 16.771276
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.819078637554867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9782 %
Double Excitation Contribution : 22.0218 %
||T1||/||T2|| : 1.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.872109 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.424977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.176611
Printed all double excitations greater than 0.093855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9253 %
Double Excitation Contribution : 83.0747 %
||T1||/||T2|| : 0.4514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.093723 |
| 5 3 | 1 1 | 54 | | 0.388832 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.859523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.082281
Printed all double excitations greater than 0.182291
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218846 5.955091
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.218846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218836 5.954839
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.216575397783544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8299 %
Double Excitation Contribution : 21.1701 %
||T1||/||T2|| : 1.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.876946 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.415433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.177572
Printed all double excitations greater than 0.092022
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.691043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2014789532 5.4825212064
2 0.5322929835 14.4844288854
3 0.6749313664 18.3658167266
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.233932764758464
@@ 7 2 -198.903118734516227
@@ 7 3 -198.760480351575694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4357 %
Double Excitation Contribution (+/-): 0.1634 % / 4.4008 %
||T1||/||T2|| : 4.5727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.962366 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.185628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195382
Printed all double excitations greater than 0.042728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1837 %
Double Excitation Contribution (+/-): 2.5479 % / 65.2684 %
||T1||/||T2|| : 0.6889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.156283 |
| 5 3 | 1 1 | 54 | | 0.523895 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.766025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.113461
Printed all double excitations greater than 0.164701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3771 %
Double Excitation Contribution (+/-): 0.6939 % / 1.9290 %
||T1||/||T2|| : 6.0931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.964723 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.083486 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.059321 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.032410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032391
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= 0.674931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201544 5.484279
2 0.532819 14.498739
3 0.674912 18.365287
Converged root to diff. 0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.760499834391936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4465 %
Double Excitation Contribution (+/-): 0.1634 % / 4.3901 %
||T1||/||T2|| : 4.5783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.962427 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.185356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195393
Printed all double excitations greater than 0.042678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1628 %
Double Excitation Contribution (+/-): 2.5481 % / 65.2891 %
||T1||/||T2|| : 0.6886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.156592 |
| 5 3 | 1 1 | 54 | | 0.523573 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.766110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.113424
Printed all double excitations greater than 0.164727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3818 %
Double Excitation Contribution (+/-): 0.6923 % / 1.9258 %
||T1||/||T2|| : 6.0987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.964758 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.083395 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.059238 |
| 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.032378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032362
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= 0.532819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202099 5.499403
2 0.537281 14.620169
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= 0.537281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202088 5.499089
2 0.537147 14.616526
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= 0.537147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202088 5.499095
2 0.537151 14.616632
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 -198.898260367920642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5343 %
Double Excitation Contribution (+/-): 0.1633 % / 4.3024 %
||T1||/||T2|| : 4.6252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.962911 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.183160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0009 %
Double Excitation Contribution (+/-): 2.5465 % / 65.4526 %
||T1||/||T2|| : 0.6860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | -0.159360 |
| 5 3 | 1 1 | 54 | | 0.520907 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.766788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.113139
Printed all double excitations greater than 0.164923
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203290 5.531790
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203290 5.531798
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 -199.232121892671699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7130 %
Double Excitation Contribution (+/-): 0.1632 % / 4.1239 %
||T1||/||T2|| : 4.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 54 | | 0.963895 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.178592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195666
Printed all double excitations greater than 0.041410
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.796439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3187795683 8.6744333112
2 0.6567244399 17.8703810530
3 0.7935993559 21.5949369829
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.116632149685358
@@ 8 2 -198.778687278124607
@@ 8 3 -198.641812362056868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0662 %
Double Excitation Contribution : 99.9338 %
||T1||/||T2|| : 0.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.014343 |
| 3 6 | 1 1 | 71 | | 0.014343 |
| 6 3 | 1 1 | 40 | | 0.008281 |
| 7 2 | 1 1 | 25 | | -0.008281 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.692107 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.692107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.005145
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4197 %
Double Excitation Contribution : 99.5803 %
||T1||/||T2|| : 0.0649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.041374 |
| 3 6 | 1 1 | 71 | | -0.041374 |
| 6 3 | 1 1 | 40 | | -0.016241 |
| 7 2 | 1 1 | 25 | | -0.016241 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.684903 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.684903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.012957
Printed all double excitations greater than 0.199580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1446 %
Double Excitation Contribution : 7.8554 %
||T1||/||T2|| : 3.4249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.673389 |
| 3 6 | 1 1 | 71 | | 0.673389 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.123690 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.123690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.191984
Printed all double excitations greater than 0.056055
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= 0.793599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318857 8.676538
2 0.656938 17.876190
3 0.793593 21.594769
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.641818532086830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0662 %
Double Excitation Contribution : 99.9338 %
||T1||/||T2|| : 0.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.014343 |
| 3 6 | 1 1 | 71 | | 0.014343 |
| 6 3 | 1 1 | 40 | | 0.008281 |
| 7 2 | 1 1 | 25 | | -0.008281 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.692107 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.692107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.005145
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4214 %
Double Excitation Contribution : 99.5786 %
||T1||/||T2|| : 0.0651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.041467 |
| 3 6 | 1 1 | 71 | | -0.041467 |
| 6 3 | 1 1 | 40 | | -0.016254 |
| 7 2 | 1 1 | 25 | | -0.016254 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.684885 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.684885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.012983
Printed all double excitations greater than 0.199578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1441 %
Double Excitation Contribution : 7.8559 %
||T1||/||T2|| : 3.4248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.673388 |
| 3 6 | 1 1 | 71 | | 0.673388 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.123690 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.123690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.191983
Printed all double excitations greater than 0.056057
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= 0.656938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322476 8.775006
2 0.666709 18.142075
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= 0.666709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322224 8.768148
2 0.666042 18.123912
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= 0.666042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.322241 8.768617
2 0.666087 18.125159
Converged root to diff. -0.000046 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.769324353615929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0680 %
Double Excitation Contribution : 99.9320 %
||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 | 86 | | -0.014606 |
| 3 6 | 1 1 | 71 | | 0.014606 |
| 6 3 | 1 1 | 40 | | 0.008370 |
| 7 2 | 1 1 | 25 | | -0.008370 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.692036 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.692036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.005216
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5012 %
Double Excitation Contribution : 99.4988 %
||T1||/||T2|| : 0.0710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.045620 |
| 3 6 | 1 1 | 71 | | -0.045620 |
| 6 3 | 1 1 | 40 | | -0.017176 |
| 7 2 | 1 1 | 25 | | -0.017176 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.683832 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.683832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.014159
Printed all double excitations greater than 0.199498
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.322241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330559 8.994966
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330370 8.989828
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330374 8.989944
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 -199.105037327117259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0724 %
Double Excitation Contribution : 99.9276 %
||T1||/||T2|| : 0.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.015202 |
| 3 6 | 1 1 | 71 | | 0.015202 |
| 6 3 | 1 1 | 40 | | 0.008576 |
| 7 2 | 1 1 | 25 | | -0.008576 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.691887 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.691887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.005381
Printed all double excitations greater than 0.199928
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.794534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3214875476 8.7481211771
2 0.5675248931 15.4431379146
3 0.7781107191 21.1734697354
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.113924170357194
@@ 8 2 -198.867886824891258
@@ 8 3 -198.657300998880288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2711 %
Double Excitation Contribution (+/-): 0.0970 % / 99.6319 %
||T1||/||T2|| : 0.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.029323 |
| 3 6 | 1 1 | 71 | | -0.029323 |
| 6 3 | 1 1 | 40 | | 0.016339 |
| 7 2 | 1 1 | 25 | | 0.016339 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.691100 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.691100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.010413
Printed all double excitations greater than 0.199729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6553 %
Double Excitation Contribution (+/-): 0.1114 % / 99.2332 %
||T1||/||T2|| : 0.0812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.048000 |
| 3 6 | 1 1 | 71 | | 0.048000 |
| 6 3 | 1 1 | 40 | | -0.024135 |
| 7 2 | 1 1 | 25 | | 0.024135 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.684769 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.684769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.016191
Printed all double excitations greater than 0.199344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5218 %
Double Excitation Contribution (+/-): 0.6339 % / 1.8442 %
||T1||/||T2|| : 6.2731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.687481 |
| 3 6 | 1 1 | 71 | | 0.687481 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.061865 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.061865 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.042883 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.042883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197506
Printed all double excitations greater than 0.031484
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= 0.778111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321930 8.760173
2 0.568812 15.478155
3 0.778093 21.172987
Converged root to diff. 0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.657318726472852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2721 %
Double Excitation Contribution (+/-): 0.0969 % / 99.6310 %
||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 | 86 | | -0.029393 |
| 3 6 | 1 1 | 71 | | -0.029393 |
| 6 3 | 1 1 | 40 | | 0.016362 |
| 7 2 | 1 1 | 25 | | 0.016362 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.691092 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.691092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.010432
Printed all double excitations greater than 0.199728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6655 %
Double Excitation Contribution (+/-): 0.1114 % / 99.2231 %
||T1||/||T2|| : 0.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.048430 |
| 3 6 | 1 1 | 71 | | 0.048430 |
| 6 3 | 1 1 | 40 | | -0.024293 |
| 7 2 | 1 1 | 25 | | 0.024293 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.684627 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.684627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.016316
Printed all double excitations greater than 0.199333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5267 %
Double Excitation Contribution (+/-): 0.6327 % / 1.8406 %
||T1||/||T2|| : 6.2795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.687507 |
| 3 6 | 1 1 | 71 | | 0.687507 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.061789 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.061789 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.042834 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.042834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031453
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= 0.568812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327326 8.906986
2 0.583953 15.890169
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= 0.583953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326950 8.896769
2 0.582931 15.862352
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= 0.582931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326976 8.897457
2 0.583000 15.864226
Converged root to diff. -0.000069 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.852412127918257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2832 %
Double Excitation Contribution (+/-): 0.0962 % / 99.6206 %
||T1||/||T2|| : 0.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.030168 |
| 3 6 | 1 1 | 71 | | -0.030168 |
| 6 3 | 1 1 | 40 | | 0.016611 |
| 7 2 | 1 1 | 25 | | 0.016611 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690961 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.690961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.010644
Printed all double excitations greater than 0.199717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8010 %
Double Excitation Contribution (+/-): 0.1112 % / 99.0878 %
||T1||/||T2|| : 0.0899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.053997 |
| 3 6 | 1 1 | 71 | | 0.053997 |
| 6 3 | 1 1 | 40 | | -0.025993 |
| 7 2 | 1 1 | 25 | | 0.025993 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.683027 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.683027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.017899
Printed all double excitations greater than 0.199197
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.326976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333040 9.062492
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332904 9.058779
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332907 9.058862
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 -199.102504646079780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2960 %
Double Excitation Contribution (+/-): 0.0955 % / 99.6084 %
||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 7 | 1 1 | 86 | | -0.031029 |
| 3 6 | 1 1 | 71 | | -0.031029 |
| 6 3 | 1 1 | 40 | | 0.016904 |
| 7 2 | 1 1 | 25 | | 0.016904 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690827 |
| 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.690827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.010882
Printed all double excitations greater than 0.199704
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7566755134
Total MP2 energy: -199.4109874793
Total CC2 energy: -199.4212288722
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8735350 | 23.77010 | 191718.773 | 93.28 |
| ^1Ag | 2 | 0.8740535 | 23.78420 | 191832.561 | 93.56 |
| ^1Ag | 3 | 0.8893345 | 24.20002 | 195186.361 | 93.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8205865 | 22.32930 | 180097.925 | 98.56 |
| ^3Ag | 2 | 0.8538245 | 23.23375 | 187392.822 | 98.72 |
| ^3Ag | 3 | 0.8556818 | 23.28429 | 187800.446 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1455539 | 3.96072 | 31945.390 | 94.92 |
| ^1B3u | 2 | 0.7445131 | 20.25923 | 163401.729 | 92.89 |
| ^1B3u | 3 | 0.7751148 | 21.09195 | 170118.037 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1023850 | 2.78604 | 22470.903 | 98.62 |
| ^3B3u | 2 | 0.7293217 | 19.84585 | 160067.606 | 98.02 |
| ^3B3u | 3 | 0.7598122 | 20.67554 | 166759.492 | 96.08 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1455539 | 3.96072 | 31945.390 | 94.92 |
| ^1B2u | 2 | 0.7445131 | 20.25923 | 163401.729 | 92.89 |
| ^1B2u | 3 | 0.7751148 | 21.09195 | 170118.037 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1023850 | 2.78604 | 22470.903 | 98.62 |
| ^3B2u | 2 | 0.7293217 | 19.84585 | 160067.606 | 98.02 |
| ^3B2u | 3 | 0.7598122 | 20.67554 | 166759.492 | 96.08 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8735348 | 23.77009 | 191718.729 | 92.72 |
| ^1B1g | 2 | 0.8749934 | 23.80978 | 192038.851 | 93.23 |
| ^1B1g | 3 | 0.8985030 | 24.44951 | 197198.615 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8556816 | 23.28428 | 187800.401 | 97.98 |
| ^3B1g | 2 | 0.8748569 | 23.80607 | 192008.886 | 97.14 |
| ^3B1g | 3 | 0.8926784 | 24.29101 | 195920.256 | 96.36 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5181236 | 14.09886 | 113714.985 | 96.56 |
| ^1B1u | 2 | 0.7746330 | 21.07884 | 170012.288 | 93.84 |
| ^1B1u | 3 | 0.8308822 | 22.60946 | 182357.572 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2168069 | 5.89962 | 47583.608 | 99.51 |
| ^3B1u | 2 | 0.7409326 | 20.16180 | 162615.908 | 97.99 |
| ^3B1u | 3 | 0.7619379 | 20.73339 | 167226.042 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2514461 | 6.84220 | 55186.047 | 93.42 |
| ^1B2g | 2 | 0.6700263 | 18.23234 | 147053.775 | 93.60 |
| ^1B2g | 3 | 0.8436671 | 22.95735 | 185163.521 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2190457 | 5.96054 | 48074.967 | 98.40 |
| ^3B2g | 2 | 0.6576956 | 17.89681 | 144347.489 | 97.59 |
| ^3B2g | 3 | 0.8345198 | 22.70844 | 183155.920 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2514461 | 6.84220 | 55186.047 | 93.42 |
| ^1B3g | 2 | 0.6700263 | 18.23234 | 147053.775 | 93.60 |
| ^1B3g | 3 | 0.8436671 | 22.95735 | 185163.521 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2190457 | 5.96054 | 48074.967 | 98.40 |
| ^3B3g | 2 | 0.6576956 | 17.89681 | 144347.489 | 97.59 |
| ^3B3g | 3 | 0.8345198 | 22.70844 | 183155.920 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7746334 | 21.07885 | 170012.376 | 93.84 |
| ^1Au | 2 | 0.7761840 | 21.12104 | 170352.703 | 94.01 |
| ^1Au | 3 | 0.9963901 | 27.11315 | 218682.356 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7619402 | 20.73345 | 167226.552 | 97.70 |
| ^3Au | 2 | 0.7763219 | 21.12479 | 170382.966 | 97.48 |
| ^3Au | 3 | 0.9880547 | 26.88634 | 216852.944 | 96.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5476938623
2 ^1Ag -198.5471754044
3 ^1Ag -198.5318943668
1 ^3Ag -198.6006423397
2 ^3Ag -198.5674043422
3 ^3Ag -198.5655470727
1 ^1B3u -199.2756749633
2 ^1B3u -198.6767158077
3 ^1B3u -198.6461140579
1 ^3B3u -199.3188439057
2 ^3B3u -198.6919071886
3 ^3B3u -198.6614167132
1 ^1B2u -199.2756749633
2 ^1B2u -198.6767158077
3 ^1B2u -198.6461140579
1 ^3B2u -199.3188439057
2 ^3B2u -198.6919071886
3 ^3B2u -198.6614167132
1 ^1B1g -198.5476940607
2 ^1B1g -198.5462354772
3 ^1B1g -198.5227258618
1 ^3B1g -198.5655472786
2 ^3B1g -198.5463720101
3 ^3B1g -198.5285504958
1 ^1B1u -198.9031052732
2 ^1B1u -198.6465958820
3 ^1B1u -198.5903466313
1 ^3B1u -199.2044219989
2 ^3B1u -198.6802962716
3 ^3B1u -198.6592909540
1 ^1B2g -199.1697827368
2 ^1B2g -198.7512025681
3 ^1B2g -198.5775617878
1 ^3B2g -199.2021832018
2 ^3B2g -198.7635333147
3 ^3B2g -198.5867090907
1 ^1B3g -199.1697827368
2 ^1B3g -198.7512025681
3 ^1B3g -198.5775617878
1 ^3B3g -199.2021832018
2 ^3B3g -198.7635333147
3 ^3B3g -198.5867090907
1 ^1Au -198.6465954849
2 ^1Au -198.6450448391
3 ^1Au -198.4248387364
1 ^3Au -198.6592886309
2 ^3Au -198.6449069501
3 ^3Au -198.4331741486
Total SCF energy: -198.7566755134
Total RSTAR energy: -199.4212288722
Total CCSD energy: -199.4106681250
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4532119 | 12.33252 | 99468.522 | 0.21 |
| ^1Ag | 2 | 0.4586440 | 12.48034 | 100660.713 | 0.40 |
| ^1Ag | 3 | 0.8284541 | 22.54338 | 181824.663 | 49.70 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8205527 | 22.32837 | 180090.495 | 98.55 |
| ^3Ag | 2 | 0.8455820 | 23.00946 | 185583.803 | 98.31 |
| ^3Ag | 3 | 0.8620575 | 23.45778 | 189199.740 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1404913 | 3.82296 | 30834.280 | 92.44 |
| ^1B3u | 2 | 0.7646107 | 20.80611 | 167812.640 | 94.92 |
| ^1B3u | 3 | 0.8085819 | 22.00263 | 177463.206 | 90.83 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0985766 | 2.68240 | 21635.057 | 98.32 |
| ^3B3u | 2 | 0.7390510 | 20.11060 | 162202.946 | 98.28 |
| ^3B3u | 3 | 0.7918437 | 21.54716 | 173789.613 | 76.12 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1404913 | 3.82296 | 30834.280 | 92.44 |
| ^1B2u | 2 | 0.7646107 | 20.80611 | 167812.640 | 94.92 |
| ^1B2u | 3 | 0.8085819 | 22.00263 | 177463.206 | 90.83 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0985766 | 2.68240 | 21635.057 | 98.32 |
| ^3B2u | 2 | 0.7390510 | 20.11060 | 162202.946 | 98.28 |
| ^3B2u | 3 | 0.7918437 | 21.54716 | 173789.613 | 76.12 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4532123 | 12.33254 | 99468.612 | 0.11 |
| ^1B1g | 2 | 0.8855086 | 24.09591 | 194346.669 | 93.27 |
| ^1B1g | 3 | 0.8871962 | 24.14184 | 194717.061 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4437203 | 12.07424 | 97385.344 | 0.41 |
| ^3B1g | 2 | 0.8620553 | 23.45772 | 189199.257 | 98.44 |
| ^3B1g | 3 | 0.8729997 | 23.75553 | 191601.276 | 79.92 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5155459 | 14.02872 | 113149.242 | 94.87 |
| ^1B1u | 2 | 0.7940836 | 21.60811 | 174281.194 | 94.58 |
| ^1B1u | 3 | 0.8629617 | 23.48238 | 189398.206 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1998563 | 5.43837 | 43863.387 | 99.46 |
| ^3B1u | 2 | 0.4815839 | 13.10456 | 105695.439 | 0.69 |
| ^3B1u | 3 | 0.4833877 | 13.15365 | 106091.343 | 0.89 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2341559 | 6.37170 | 51391.269 | 87.16 |
| ^1B2g | 2 | 0.6925728 | 18.84586 | 152002.150 | 94.52 |
| ^1B2g | 3 | 0.7614704 | 20.72066 | 167123.432 | 14.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2109478 | 5.74018 | 46297.679 | 97.52 |
| ^3B2g | 2 | 0.6751545 | 18.37189 | 148179.278 | 94.93 |
| ^3B2g | 3 | 0.6910430 | 18.80424 | 151666.415 | 33.54 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2341559 | 6.37170 | 51391.269 | 87.16 |
| ^1B3g | 2 | 0.6925728 | 18.84586 | 152002.150 | 94.52 |
| ^1B3g | 3 | 0.7614704 | 20.72066 | 167123.432 | 14.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2109478 | 5.74018 | 46297.679 | 97.52 |
| ^3B3g | 2 | 0.6751545 | 18.37189 | 148179.278 | 94.93 |
| ^3B3g | 3 | 0.6910430 | 18.80424 | 151666.415 | 33.54 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4792119 | 13.04002 | 105174.859 | 0.17 |
| ^1Au | 2 | 0.7940830 | 21.60810 | 174281.078 | 94.58 |
| ^1Au | 3 | 0.7964391 | 21.67221 | 174798.184 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4815839 | 13.10457 | 105695.452 | 0.69 |
| ^3Au | 2 | 0.7789931 | 21.19748 | 170969.221 | 98.31 |
| ^3Au | 3 | 0.7945341 | 21.62037 | 174380.082 | 97.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9574561888
2 ^1Ag -198.9520241665
3 ^1Ag -198.5822139934
1 ^3Ag -198.5901154479
2 ^3Ag -198.5650860931
3 ^3Ag -198.5486106705
1 ^1B3u -199.2701768081
2 ^1B3u -198.6460574719
3 ^1B3u -198.6020862579
1 ^3B3u -199.3120915528
2 ^3B3u -198.6716171189
3 ^3B3u -198.6188243764
1 ^1B2u -199.2701768081
2 ^1B2u -198.6460574719
3 ^1B2u -198.6020862579
1 ^3B2u -199.3120915528
2 ^3B2u -198.6716171189
3 ^3B2u -198.6188243764
1 ^1B1g -198.9574557796
2 ^1B1g -198.5251595365
3 ^1B1g -198.5234719061
1 ^3B1g -198.9669478438
2 ^3B1g -198.5486128714
3 ^3B1g -198.5376684704
1 ^1B1u -198.8951222409
2 ^1B1u -198.6165845680
3 ^1B1u -198.5477063921
1 ^3B1u -199.2108118264
2 ^3B1u -198.9290842667
3 ^3B1u -198.9272803932
1 ^1B2g -199.1765122711
2 ^1B2g -198.7180953661
3 ^1B2g -198.6491977310
1 ^3B2g -199.1997203748
2 ^3B2g -198.7355136516
3 ^3B2g -198.7196250857
1 ^1B3g -199.1765122711
2 ^1B3g -198.7180953661
3 ^1B3g -198.6491977310
1 ^3B3g -199.1997203748
2 ^3B3g -198.7355136516
3 ^3B3g -198.7196250857
1 ^1Au -198.9314562045
2 ^1Au -198.6165850982
3 ^1Au -198.6142289885
1 ^3Au -198.9290842058
2 ^3Au -198.6316750309
3 ^3Au -198.6161340034
Total SCF energy: -198.7566755134
Total RSTAR energy: -199.4106681250
Total CC3 energy: -199.4354117180
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2975617 | 8.09707 | 65307.243 | 0.11 |
| ^1Ag | 2 | 0.3069322 | 8.35205 | 67363.827 | 0.22 |
| ^1Ag | 3 | 0.6953838 | 18.92236 | 152619.108 | 19.07 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8188409 | 22.28179 | 179714.793 | 97.43 |
| ^3Ag | 2 | 0.8398214 | 22.85270 | 184319.488 | 95.36 |
| ^3Ag | 3 | 0.8581584 | 23.35168 | 188344.002 | 16.97 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1365654 | 3.71613 | 29972.651 | 89.33 |
| ^1B3u | 2 | 0.6981671 | 18.99809 | 153229.955 | 7.43 |
| ^1B3u | 3 | 0.7615724 | 20.72344 | 167145.830 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0981592 | 2.67105 | 21543.454 | 97.72 |
| ^3B3u | 2 | 0.6390189 | 17.38859 | 140248.435 | 15.06 |
| ^3B3u | 3 | 0.7356343 | 20.01763 | 161453.067 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1365654 | 3.71613 | 29972.651 | 89.33 |
| ^1B2u | 2 | 0.6981671 | 18.99809 | 153229.955 | 7.43 |
| ^1B2u | 3 | 0.7615724 | 20.72344 | 167145.830 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0981592 | 2.67105 | 21543.454 | 97.72 |
| ^3B2u | 2 | 0.6390189 | 17.38859 | 140248.435 | 15.06 |
| ^3B2u | 3 | 0.7356343 | 20.01763 | 161453.067 | 97.39 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2975626 | 8.09709 | 65307.437 | 0.06 |
| ^1B1g | 2 | 0.7043865 | 19.16733 | 154594.966 | 0.38 |
| ^1B1g | 3 | 0.8838599 | 24.05105 | 193984.833 | 90.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2836039 | 7.71725 | 62243.855 | 0.21 |
| ^3B1g | 2 | 0.6320403 | 17.19869 | 138716.810 | 0.85 |
| ^3B1g | 3 | 0.8545295 | 23.25293 | 187547.541 | 1.18 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5025907 | 13.67619 | 110305.900 | 92.81 |
| ^1B1u | 2 | 0.6660856 | 18.12511 | 146188.898 | 0.50 |
| ^1B1u | 3 | 0.7267826 | 19.77676 | 159510.333 | 5.18 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2075804 | 5.64855 | 45558.629 | 99.38 |
| ^3B1u | 2 | 0.3329078 | 9.05888 | 73064.808 | 0.30 |
| ^3B1u | 3 | 0.3350529 | 9.11725 | 73535.606 | 0.73 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2188363 | 5.95484 | 48029.020 | 78.83 |
| ^1B2g | 2 | 0.6163331 | 16.77128 | 135269.474 | 16.93 |
| ^1B2g | 3 | 0.6903172 | 18.78449 | 151507.110 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2032898 | 5.53180 | 44616.959 | 95.71 |
| ^3B2g | 2 | 0.5371514 | 14.61663 | 117891.093 | 32.00 |
| ^3B2g | 3 | 0.6749119 | 18.36529 | 148126.035 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2188363 | 5.95484 | 48029.020 | 78.83 |
| ^1B3g | 2 | 0.6163331 | 16.77128 | 135269.474 | 16.93 |
| ^1B3g | 3 | 0.6903172 | 18.78449 | 151507.110 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2032898 | 5.53180 | 44616.959 | 95.71 |
| ^3B3g | 2 | 0.5371514 | 14.61663 | 117891.093 | 32.00 |
| ^3B3g | 3 | 0.6749119 | 18.36529 | 148126.035 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3303744 | 8.98994 | 72508.797 | 0.07 |
| ^1Au | 2 | 0.6660874 | 18.12516 | 146189.277 | 0.50 |
| ^1Au | 3 | 0.7935932 | 21.59477 | 174173.570 | 92.14 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3329071 | 9.05886 | 73064.656 | 0.30 |
| ^3Au | 2 | 0.5829996 | 15.86423 | 127953.619 | 0.80 |
| ^3Au | 3 | 0.7780930 | 21.17299 | 170771.671 | 97.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1378500234
2 ^1Ag -199.1284795333
3 ^1Ag -198.7400278900
1 ^3Ag -198.6165708619
2 ^3Ag -198.5955903314
3 ^3Ag -198.5772532919
1 ^1B3u -199.2988462697
2 ^1B3u -198.7372446648
3 ^1B3u -198.6738392725
1 ^3B3u -199.3372525191
2 ^3B3u -198.7963928223
3 ^3B3u -198.6997774082
1 ^1B2u -199.2988462697
2 ^1B2u -198.7372446648
3 ^1B2u -198.6738392725
1 ^3B2u -199.3372525191
2 ^3B2u -198.7963928223
3 ^3B2u -198.6997774082
1 ^1B1g -199.1378491395
2 ^1B1g -198.7310252197
3 ^1B1g -198.5515517770
1 ^3B1g -199.1518078464
2 ^3B1g -198.8033714208
3 ^3B1g -198.5808822379
1 ^1B1u -198.9328210511
2 ^1B1u -198.7693260813
3 ^1B1u -198.7086291597
1 ^3B1u -199.2278313293
2 ^3B1u -199.1025039565
3 ^3B1u -199.1003588408
1 ^1B2g -199.2165753978
2 ^1B2g -198.8190786376
3 ^1B2g -198.7450945270
1 ^3B2g -199.2321218927
2 ^3B2g -198.8982603679
3 ^3B2g -198.7604998344
1 ^1B3g -199.2165753978
2 ^1B3g -198.8190786376
3 ^1B3g -198.7450945270
1 ^3B3g -199.2321218927
2 ^3B3g -198.8982603679
3 ^3B3g -198.7604998344
1 ^1Au -199.1050373271
2 ^1Au -198.7693243536
3 ^1Au -198.6418185321
1 ^3Au -199.1025046461
2 ^3Au -198.8524121279
3 ^3Au -198.6573187265
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 211322.744 54896.755
Date and time (Linux) : Fri Jan 24 08:59:49 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 58 hours 42 minutes 6 seconds
Total wall time used in DALTON: 15 hours 14 minutes 58 seconds
Date and time (Linux) : Fri Jan 24 08:59:49 2020
Host name : nazare053.cluster
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