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BSE-PES/Data/diatomics/F2/QZ/f2_f2-19.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:01:04 2020
Host name : nazare013.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.95000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
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: 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.602771 0.000000 1.000000 0.000000
IC 9.602771 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 52628.46 MHz ( 1.755496 cm-1)
@ Nuclear repulsion energy : 42.631578947368 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
Time used in HUCKEL is 0.12 seconds
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 1.94 seconds
Total CPU time used in HERMIT: 2.32 seconds
Total wall time used in HERMIT: 0.71 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
-26.404829 -2.061090 -0.736824
Huckel EHT eigenvalues for symmetry : 2
-0.876919
Huckel EHT eigenvalues for symmetry : 3
-0.876919
Huckel EHT eigenvalues for symmetry : 5
-26.403944 -1.343428 -0.420285
Huckel EHT eigenvalues for symmetry : 6
-0.583081
Huckel EHT eigenvalues for symmetry : 7
-0.583081
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:01:04 2020
Host name : nazare013.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 0.26 seconds
WALL time used in FORMSUP is 0.20 seconds
@ 1 -198.123504949 4.05D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989906
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.524557483 9.28D-01 -4.01D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.984881
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.551311361 2.28D-01 -2.68D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992151
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.553600297 5.97D-02 -2.29D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989744
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.553765502 7.05D-03 -1.65D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990285
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.553767950 7.66D-04 -2.45D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990231
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.553767983 8.61D-05 -3.36D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990235
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.553767984 9.50D-06 -5.05D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990235
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.553767984 9.03D-07 -5.17D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.553767983859 9.03D-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 -26.38150258 -2.16449631 -0.92774043 0.46394725 0.61442277
1.34799069 1.86653033 2.03821150 2.73175606 4.14889835
4.83529663 5.09685119 5.16341732 5.38276364 7.13050211
11.01155138 11.09662673 11.74848559 11.83355345 14.58348965
14.85159348 15.25125799 15.67431912
2 B3u -0.98273533 0.53212016 1.64237528 2.06915807 4.17601295
4.32692197 5.11272420 5.85305231 11.18424171 11.79519602
14.42446131 14.90274095 15.06814940 16.51420889 31.49818456
33.90000542
3 B2u -0.98273533 0.53212016 1.64237528 2.06915807 4.17601295
4.32692197 5.11272420 5.85305231 11.18424171 11.79519602
14.42446131 14.90274095 15.06814940 16.51420889 31.49818456
33.90000542
4 B1g 1.34799069 4.14889835 5.16341732 11.09662673 11.74848559
14.85159348 15.25125799 31.13517319
5 B1u -26.38040669 -1.34531957 0.39757066 0.82928348 1.00977177
1.87494520 1.92639380 2.51887128 3.98694195 4.77953470
5.37009505 5.47930074 5.75856960 6.82348693 8.65678575
11.44410251 12.02268450 12.92243115 14.24943790 15.29302301
15.32336581 15.67566603
6 B2g -0.52765442 0.68495277 2.17427731 2.61356239 4.79510888
5.12871986 5.60605727 7.37921909 12.75217001 13.75392770
14.46359550 15.29861399 15.71547449 18.31313061 31.64019617
34.70226102
7 B3g -0.52765442 0.68495277 2.17427731 2.61356239 4.79510888
5.12871986 5.60605727 7.37921909 12.75217001 13.75392770
14.46359550 15.29861399 15.71547449 18.31313061 31.64019617
34.70226102
8 Au 1.87494520 5.37009505 5.75856960 12.02268450 14.24943790
15.29302301 15.67566603 31.47762342
E(LUMO) : 0.39757066 au (symmetry 5)
- E(HOMO) : -0.52765442 au (symmetry 6)
------------------------------------------
gap : 0.92522509 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.534 0.273
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.553767983859
@ Nuclear repulsion: 42.631578947368
@ Electronic energy: -241.185346931227
@ Final gradient norm: 0.000000902807
Date and time (Linux) : Wed Jan 22 20:01:05 2020
Host name : nazare013.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7085 -0.0094 0.0031 0.0870 -0.0141 0.0000 0.1701
2 F :s 0.0066 0.6157 0.2521 0.0671 -0.0252 0.0000 0.9643
3 F :s -0.0002 0.0080 -0.0278 -0.8683 0.2132 -0.0000 -1.8069
4 F :s -0.0020 -0.0416 0.0388 0.0735 -0.0154 0.0000 1.7668
5 F :s -0.0023 -0.0919 0.1908 3.0336 -0.3436 0.0000 2.9277
6 F :pz -0.0093 -0.2536 0.6605 -0.1532 -0.1478 0.0000 -0.1648
7 F :pz 0.0047 -0.0125 -0.0026 0.1364 0.4479 0.0000 -0.6070
8 F :pz 0.0049 0.0595 -0.0250 -0.6393 -2.2409 -0.0000 2.9907
9 F :pz 0.0021 0.0513 -0.0641 0.2387 1.5481 -0.0000 -0.9577
10 F :dxx -0.0006 0.0002 0.0014 -0.0312 0.0042 -0.0048 -0.0609
11 F :dyy -0.0006 0.0002 0.0014 -0.0312 0.0042 0.0048 -0.0609
12 F :dzz -0.0001 0.0034 -0.0035 -0.0330 0.0083 0.0000 -0.0508
13 F :dxx 0.0008 -0.0041 0.0020 -0.0590 0.0078 -0.0254 -0.1377
14 F :dyy 0.0008 -0.0041 0.0020 -0.0590 0.0078 0.0254 -0.1377
15 F :dzz -0.0011 0.0129 -0.0156 -0.0648 0.0472 -0.0000 -0.1441
16 F :dxx -0.0001 0.0003 -0.0104 -0.5734 0.1561 -0.3176 -1.1638
17 F :dyy -0.0001 0.0003 -0.0104 -0.5734 0.1561 0.3176 -1.1638
18 F :dzz 0.0002 0.0116 -0.0287 -0.5775 0.1056 -0.0000 -0.7077
19 F :fxxz -0.0002 0.0004 -0.0005 0.0037 0.0122 0.0010 -0.0131
20 F :fyyz -0.0002 0.0004 -0.0005 0.0037 0.0122 -0.0010 -0.0131
21 F :fzzz -0.0002 -0.0014 0.0015 0.0030 0.0103 0.0000 -0.0138
22 F :fxxz -0.0001 -0.0018 -0.0026 0.0619 0.2362 0.0022 -0.3089
23 F :fyyz -0.0001 -0.0018 -0.0026 0.0619 0.2362 -0.0022 -0.3089
24 F :fzzz -0.0003 -0.0070 0.0028 0.0668 0.2378 0.0000 -0.3330
25 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 0.0064 -0.0181
26 F :g500 -0.0003 0.0006 -0.0002 -0.0205 0.0029 -0.0000 -0.0363
27 F :g500 -0.0001 0.0001 -0.0001 -0.0217 0.0074 0.0062 -0.0513
28 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 -0.0064 -0.0181
29 F :g500 -0.0001 0.0001 -0.0001 -0.0217 0.0074 -0.0062 -0.0513
30 F :g500 0.0001 0.0005 -0.0005 -0.0106 0.0019 0.0000 -0.0203
Orbital 8 9 10 11 12 13
1 F :s -0.1533 -0.0474 0.0000 0.2516 0.3189 0.0000
2 F :s -0.9159 -0.2560 0.0000 0.6942 0.6124 0.0000
3 F :s 1.4075 0.6189 -0.0000 -3.5889 -4.3080 -0.0000
4 F :s -1.9033 -2.6028 0.0000 5.5653 7.4047 0.0000
5 F :s -1.9576 0.3408 0.0000 2.0939 2.0019 0.0000
6 F :pz -0.4726 0.2077 0.0000 -0.2123 -0.0945 0.0000
7 F :pz -0.9767 1.8517 0.0000 -0.4263 0.4138 -0.0000
8 F :pz 4.6997 -6.4164 -0.0000 3.6674 -3.0956 -0.0000
9 F :pz -0.8540 0.0496 -0.0000 -0.6192 0.4671 -0.0000
10 F :dxx 0.0469 0.0198 0.0141 -0.0762 -0.1522 0.0711
11 F :dyy 0.0469 0.0198 -0.0141 -0.0762 -0.1522 -0.0711
12 F :dzz 0.0536 0.0082 -0.0000 -0.1594 -0.1030 0.0000
13 F :dxx 0.0965 0.0178 0.0031 -0.2325 -0.3356 0.0180
14 F :dyy 0.0965 0.0178 -0.0031 -0.2325 -0.3356 -0.0180
15 F :dzz 0.0848 0.1053 -0.0000 -0.4417 -0.2712 -0.0000
16 F :dxx 0.6232 -0.1755 -0.1151 -1.1575 -0.9656 -0.2053
17 F :dyy 0.6232 -0.1755 0.1151 -1.1575 -0.9656 0.2053
18 F :dzz 1.0300 1.0696 -0.0000 -0.6891 -1.3686 -0.0000
19 F :fxxz -0.0244 0.0148 0.0248 -0.0376 0.0409 -0.0109
20 F :fyyz -0.0244 0.0148 -0.0248 -0.0376 0.0409 0.0109
21 F :fzzz -0.0210 0.0260 0.0000 -0.0247 0.0310 0.0000
22 F :fxxz -0.4822 0.7824 -0.3066 -0.5028 0.4255 0.0852
23 F :fyyz -0.4822 0.7824 0.3066 -0.5028 0.4255 -0.0852
24 F :fzzz -0.5141 0.7409 0.0000 -0.4788 0.4807 0.0000
25 F :g500 0.0186 0.0136 0.0113 -0.0218 -0.0581 0.0458
26 F :g500 0.0371 0.0272 -0.0000 -0.0435 -0.1162 -0.0000
27 F :g500 0.0269 0.0017 0.0092 -0.1098 -0.0811 0.0561
28 F :g500 0.0186 0.0136 -0.0113 -0.0218 -0.0581 -0.0458
29 F :g500 0.0269 0.0017 -0.0092 -0.1098 -0.0811 -0.0561
30 F :g500 0.0158 -0.0102 -0.0000 -0.0632 -0.0302 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6715 -0.2809 0.1563 -0.7027 -0.0000 0.3269 0.5524
2 F :px -0.0017 0.4830 -0.1176 -1.6084 0.0000 -0.1209 -1.2680
3 F :px -0.0059 -2.2979 0.6145 6.8743 0.0000 0.8503 6.8245
4 F :px -0.0573 1.0300 -0.1535 -0.6554 0.0000 -0.1723 -0.6536
5 F :dxz -0.0047 0.0030 0.0116 0.0036 -0.0000 0.0906 -0.0316
6 F :dxz -0.0121 0.0100 0.0664 0.0016 0.0000 0.0420 -0.0525
7 F :dxz -0.0175 0.0129 0.6706 0.0698 0.0000 -0.3868 0.1125
8 F :fxxx -0.0002 0.0126 -0.0010 -0.0322 0.0135 -0.0176 -0.0703
9 F :fxyy -0.0002 0.0126 -0.0010 -0.0322 -0.0405 -0.0176 -0.0703
10 F :fxzz 0.0021 0.0100 -0.0042 -0.0317 -0.0000 -0.0056 -0.0726
11 F :fxxx -0.0011 0.2420 -0.0550 -0.7545 -0.1416 -0.1040 -1.0512
12 F :fxyy -0.0011 0.2420 -0.0550 -0.7545 0.4249 -0.1040 -1.0512
13 F :fxzz 0.0051 0.2382 -0.0425 -0.7593 0.0000 -0.3793 -0.9251
14 F :g500 -0.0003 -0.0005 -0.0148 0.0010 0.0027 0.0650 -0.0166
15 F :g500 -0.0003 -0.0005 -0.0148 0.0010 -0.0082 0.0650 -0.0166
16 F :g500 -0.0014 0.0008 -0.0104 0.0009 -0.0000 0.0530 -0.0188
Orbital 8 9 10 11
1 F :px 0.0135 0.0000 -1.1370 5.1169
2 F :px 0.2410 -0.0000 0.4903 -2.4402
3 F :px -0.5277 -0.0000 1.5262 -5.5351
4 F :px -0.0149 -0.0000 0.1989 -1.0513
5 F :dxz -0.1186 0.0000 0.0383 0.0117
6 F :dxz 0.0127 -0.0000 -0.1279 -0.4101
7 F :dxz 0.4763 0.0000 -0.1276 -0.0341
8 F :fxxx -0.0069 0.0008 -0.0701 0.0120
9 F :fxyy -0.0069 -0.0023 -0.0701 0.0120
10 F :fxzz 0.0415 0.0000 0.1536 0.1472
11 F :fxxx 0.2096 -0.0140 -0.1454 0.5509
12 F :fxyy 0.2096 0.0419 -0.1454 0.5509
13 F :fxzz -0.3305 0.0000 -0.2068 0.4894
14 F :g500 -0.0747 -0.1378 0.1700 0.0783
15 F :g500 -0.0747 0.4133 0.1700 0.0783
16 F :g500 -0.0970 0.0000 -0.1369 0.0301
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6715 -0.2809 0.1563 -0.7027 -0.0000 0.3269 0.5524
2 F :py -0.0017 0.4830 -0.1176 -1.6084 0.0000 -0.1209 -1.2680
3 F :py -0.0059 -2.2979 0.6145 6.8743 0.0000 0.8503 6.8245
4 F :py -0.0573 1.0300 -0.1535 -0.6554 0.0000 -0.1723 -0.6536
5 F :dyz -0.0047 0.0030 0.0116 0.0036 -0.0000 0.0906 -0.0316
6 F :dyz -0.0121 0.0100 0.0664 0.0016 0.0000 0.0420 -0.0525
7 F :dyz -0.0175 0.0129 0.6706 0.0698 0.0000 -0.3868 0.1125
8 F :fxxy -0.0002 0.0126 -0.0010 -0.0322 -0.0405 -0.0176 -0.0703
9 F :fyyy -0.0002 0.0126 -0.0010 -0.0322 0.0135 -0.0176 -0.0703
10 F :fyzz 0.0021 0.0100 -0.0042 -0.0317 -0.0000 -0.0056 -0.0726
11 F :fxxy -0.0011 0.2420 -0.0550 -0.7545 0.4249 -0.1040 -1.0512
12 F :fyyy -0.0011 0.2420 -0.0550 -0.7545 -0.1416 -0.1040 -1.0512
13 F :fyzz 0.0051 0.2382 -0.0425 -0.7593 0.0000 -0.3793 -0.9251
14 F :g500 -0.0003 -0.0005 -0.0148 0.0010 -0.0082 0.0650 -0.0166
15 F :g500 -0.0003 -0.0005 -0.0148 0.0010 0.0027 0.0650 -0.0166
16 F :g500 -0.0014 0.0008 -0.0104 0.0009 -0.0000 0.0530 -0.0188
Orbital 8 9 10 11
1 F :py 0.0135 0.0000 -1.1370 5.1169
2 F :py 0.2410 -0.0000 0.4903 -2.4402
3 F :py -0.5277 -0.0000 1.5262 -5.5351
4 F :py -0.0149 -0.0000 0.1989 -1.0513
5 F :dyz -0.1186 0.0000 0.0383 0.0117
6 F :dyz 0.0127 -0.0000 -0.1279 -0.4101
7 F :dyz 0.4763 -0.0000 -0.1276 -0.0341
8 F :fxxy -0.0069 -0.0023 -0.0701 0.0120
9 F :fyyy -0.0069 0.0008 -0.0701 0.0120
10 F :fyzz 0.0415 0.0000 0.1536 0.1472
11 F :fxxy 0.2096 0.0419 -0.1454 0.5509
12 F :fyyy 0.2096 -0.0140 -0.1454 0.5509
13 F :fyzz -0.3305 0.0000 -0.2068 0.4894
14 F :g500 -0.0747 0.4133 0.1700 0.0783
15 F :g500 -0.0747 -0.1378 0.1700 0.0783
16 F :g500 -0.0970 0.0000 -0.1369 0.0301
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0097 -0.0282 0.1423 -0.0137 0.0000 -0.1778 -0.0417
2 F :dxy 0.0508 -0.0062 0.0359 -0.1705 -0.0000 3.9465 0.7086
3 F :dxy 0.6353 0.2303 -0.4106 0.0321 -0.0000 0.1018 -0.0140
4 F :fxyz -0.0021 -0.0496 -0.0217 -0.1053 0.0000 -0.1382 0.8020
5 F :fxyz -0.0044 0.6132 0.1705 0.1200 0.0000 0.0463 -0.3172
6 F :g500 -0.0127 -0.0226 0.0916 -0.0580 -0.2027 -0.5039 -0.1024
7 F :g500 -0.0127 -0.0226 0.0916 -0.0580 0.2027 -0.5039 -0.1024
8 F :g500 -0.0123 -0.0184 0.1121 0.4264 0.0000 -0.4724 -0.0252
Orbital 8
1 F :dxy -3.7810
2 F :dxy 15.3070
3 F :dxy -0.4234
5 F :fxyz 0.0142
6 F :g500 -1.6346
7 F :g500 -1.6346
8 F :g500 -1.6320
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7086 -0.0035 0.0035 -0.0467 0.0960 0.0000 0.0851
2 F :s 0.0063 0.6741 -0.2570 -0.4034 0.0444 0.0000 0.3904
3 F :s 0.0004 0.0045 0.2613 0.2400 -1.5051 0.0000 0.1349
4 F :s -0.0025 0.0210 -0.8689 1.4176 -1.2160 -0.0000 -5.3131
5 F :s -0.0027 0.0584 -5.1030 -1.9610 16.6574 0.0000 -2.7689
6 F :pz -0.0097 0.2272 0.1318 0.7601 0.2294 -0.0000 0.7284
7 F :pz 0.0059 -0.0023 -0.0775 0.1105 0.0033 -0.0000 -0.7261
8 F :pz 0.0041 -0.0436 1.3625 -1.2809 -0.6747 0.0000 7.6276
9 F :pz 0.0024 -0.0337 2.7330 -0.3393 -4.5924 -0.0000 1.7178
10 F :dxx -0.0005 0.0024 0.0023 0.0078 -0.0428 -0.0014 -0.0083
11 F :dyy -0.0005 0.0024 0.0023 0.0078 -0.0428 0.0014 -0.0083
12 F :dzz -0.0002 -0.0000 -0.0140 0.0316 -0.0276 -0.0000 -0.0821
13 F :dxx 0.0007 0.0009 0.0036 0.0234 -0.1023 -0.0408 -0.0393
14 F :dyy 0.0007 0.0009 0.0036 0.0234 -0.1023 0.0408 -0.0393
15 F :dzz -0.0005 -0.0027 0.0805 -0.0246 -0.1416 0.0000 0.2301
16 F :dxx 0.0002 0.0065 0.2025 0.2440 -1.3684 -0.4666 -0.1169
17 F :dyy 0.0002 0.0065 0.2025 0.2440 -1.3684 0.4666 -0.1169
18 F :dzz 0.0002 -0.0014 -0.4171 0.9287 -0.9205 -0.0000 -2.9229
22 F :fxxz -0.0001 0.0019 -0.0504 0.0540 0.0333 0.0076 -0.3565
23 F :fyyz -0.0001 0.0019 -0.0504 0.0540 0.0333 -0.0076 -0.3565
24 F :fzzz 0.0000 0.0028 0.0380 -0.0323 -0.0345 0.0000 -0.0081
25 F :g500 -0.0001 0.0004 0.0037 0.0015 -0.0166 0.0097 0.0053
26 F :g500 -0.0002 0.0007 0.0074 0.0029 -0.0333 0.0000 0.0106
27 F :g500 -0.0001 0.0006 -0.0028 0.0119 -0.0254 0.0071 -0.0265
28 F :g500 -0.0001 0.0004 0.0037 0.0015 -0.0166 -0.0097 0.0053
29 F :g500 -0.0001 0.0006 -0.0028 0.0119 -0.0254 -0.0071 -0.0265
30 F :g500 -0.0001 0.0002 -0.0137 0.0183 -0.0052 -0.0000 -0.0637
Orbital 8 9 10 11 12
1 F :s 0.2238 0.0769 0.0090 0.0000 0.3925
2 F :s 1.3240 0.3150 0.0591 -0.0000 0.8405
3 F :s -3.2369 1.1265 -1.8787 -0.0000 -7.1363
4 F :s 2.2865 -15.3703 -0.5645 0.0000 10.3296
5 F :s 16.5080 -5.0569 4.5222 -0.0000 11.9709
6 F :pz -0.0343 -0.2630 0.5848 0.0000 -0.1089
7 F :pz 0.0299 -6.2727 -4.5171 0.0000 -0.0837
8 F :pz -1.8283 36.4316 17.7655 -0.0000 -1.3482
9 F :pz -3.5966 2.0572 -1.3757 0.0000 -2.0862
10 F :dxx -0.0851 0.0097 -0.0162 -0.0817 -0.1721
11 F :dyy -0.0851 0.0097 -0.0162 0.0817 -0.1721
12 F :dzz -0.0564 -0.1445 0.0029 0.0000 -0.1820
13 F :dxx -0.2332 -0.0507 -0.0987 -0.0050 -0.5422
14 F :dyy -0.2332 -0.0507 -0.0987 0.0050 -0.5422
15 F :dzz -0.2828 0.6960 -0.2390 -0.0000 -0.5786
16 F :dxx -2.4136 -0.3218 -1.3005 0.3300 -2.5925
17 F :dyy -2.4136 -0.3218 -1.3005 -0.3300 -2.5925
18 F :dzz -1.2130 -6.6275 -2.1528 0.0000 -1.8505
19 F :fxxz 0.0024 -0.0644 -0.0661 0.0044 0.0105
20 F :fyyz 0.0024 -0.0644 -0.0661 -0.0044 0.0105
21 F :fzzz 0.0070 -0.0468 -0.0384 -0.0000 0.0131
22 F :fxxz 0.0842 -2.5385 -1.6170 -0.0350 0.0879
23 F :fyyz 0.0842 -2.5385 -1.6170 0.0350 0.0879
24 F :fzzz -0.0421 -1.8304 -2.0910 0.0000 0.0115
25 F :g500 -0.0341 0.0212 -0.0186 -0.0528 -0.0675
26 F :g500 -0.0682 0.0424 -0.0371 -0.0000 -0.1351
27 F :g500 -0.0539 -0.0327 0.0001 -0.0447 -0.1323
28 F :g500 -0.0341 0.0212 -0.0186 0.0528 -0.0675
29 F :g500 -0.0539 -0.0327 0.0001 0.0447 -0.1323
30 F :g500 -0.0141 -0.1476 0.0118 0.0000 -0.0684
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7710 0.3227 0.6023 -0.1856 -0.0000 -0.4314 0.4909
2 F :px -0.0010 -0.5675 1.3128 -1.9114 -0.0000 1.0457 -1.7368
3 F :px 0.0090 2.6202 -5.5050 8.0266 0.0000 -5.3163 8.3006
4 F :px 0.0849 -2.0278 1.4077 -0.2172 0.0000 1.1243 -0.2706
5 F :dxz 0.0009 0.0006 -0.0124 -0.0009 -0.0000 0.0419 0.0654
6 F :dxz 0.0027 -0.0124 -0.0035 -0.0144 0.0000 0.2032 0.1913
7 F :dxz 0.0003 0.0849 -0.9858 -2.0340 -0.0000 -1.1373 -2.0867
8 F :fxxx 0.0003 -0.0121 0.0270 -0.0170 0.0137 0.0645 -0.0362
9 F :fxyy 0.0003 -0.0121 0.0270 -0.0170 -0.0410 0.0645 -0.0362
10 F :fxzz 0.0003 -0.0109 0.0182 -0.0368 -0.0000 0.0362 -0.0819
11 F :fxxx 0.0014 -0.2664 0.6004 -0.7942 -0.1613 0.8070 -1.0725
12 F :fxyy 0.0014 -0.2664 0.6004 -0.7942 0.4838 0.8070 -1.0725
13 F :fxzz 0.0015 -0.2909 0.7270 -0.6194 -0.0000 1.2540 -0.2856
14 F :g500 -0.0002 -0.0013 0.0084 0.0207 -0.0013 0.0317 0.0515
15 F :g500 -0.0002 -0.0013 0.0084 0.0207 0.0038 0.0317 0.0515
Orbital 8 9 10 11
1 F :px -0.0649 -0.0000 -2.4260 4.6086
2 F :px -0.3878 0.0000 1.2414 -1.9504
3 F :px 2.2479 -0.0000 1.8119 -5.8180
4 F :px 0.2682 0.0000 0.1882 -0.9005
5 F :dxz -0.2016 0.0000 0.0303 -0.1039
6 F :dxz 0.1794 -0.0000 1.6710 1.5932
7 F :dxz -1.6741 -0.0000 1.0524 0.2777
8 F :fxxx 0.0181 0.0135 -0.0479 0.0167
9 F :fxyy 0.0181 -0.0404 -0.0479 0.0167
10 F :fxzz -0.0508 0.0000 0.0416 0.0506
11 F :fxxx -0.2371 0.0105 -0.1754 0.5733
12 F :fxyy -0.2371 -0.0315 -0.1754 0.5733
13 F :fxzz 0.9998 0.0000 -0.8180 0.4570
14 F :g500 -0.1112 -0.1523 -0.3245 -0.2503
15 F :g500 -0.1112 0.4568 -0.3245 -0.2503
16 F :g500 -0.1206 0.0000 0.0459 -0.1173
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7710 0.3227 0.6023 -0.1856 -0.0000 -0.4314 0.4909
2 F :py -0.0010 -0.5675 1.3128 -1.9114 -0.0000 1.0457 -1.7368
3 F :py 0.0090 2.6202 -5.5050 8.0266 0.0000 -5.3163 8.3006
4 F :py 0.0849 -2.0278 1.4077 -0.2172 -0.0000 1.1243 -0.2706
5 F :dyz 0.0009 0.0006 -0.0124 -0.0009 -0.0000 0.0419 0.0654
6 F :dyz 0.0027 -0.0124 -0.0035 -0.0144 -0.0000 0.2032 0.1913
7 F :dyz 0.0003 0.0849 -0.9858 -2.0340 -0.0000 -1.1373 -2.0867
8 F :fxxy 0.0003 -0.0121 0.0270 -0.0170 -0.0410 0.0645 -0.0362
9 F :fyyy 0.0003 -0.0121 0.0270 -0.0170 0.0137 0.0645 -0.0362
10 F :fyzz 0.0003 -0.0109 0.0182 -0.0368 -0.0000 0.0362 -0.0819
11 F :fxxy 0.0014 -0.2664 0.6004 -0.7942 0.4838 0.8070 -1.0725
12 F :fyyy 0.0014 -0.2664 0.6004 -0.7942 -0.1613 0.8070 -1.0725
13 F :fyzz 0.0015 -0.2909 0.7270 -0.6194 -0.0000 1.2540 -0.2856
14 F :g500 -0.0002 -0.0013 0.0084 0.0207 0.0038 0.0317 0.0515
15 F :g500 -0.0002 -0.0013 0.0084 0.0207 -0.0013 0.0317 0.0515
Orbital 8 9 10 11
1 F :py -0.0649 0.0000 -2.4260 4.6086
2 F :py -0.3878 -0.0000 1.2414 -1.9504
3 F :py 2.2479 -0.0000 1.8119 -5.8180
4 F :py 0.2682 0.0000 0.1882 -0.9005
5 F :dyz -0.2016 0.0000 0.0303 -0.1039
6 F :dyz 0.1794 -0.0000 1.6710 1.5932
7 F :dyz -1.6741 -0.0000 1.0524 0.2777
8 F :fxxy 0.0181 -0.0404 -0.0479 0.0167
9 F :fyyy 0.0181 0.0135 -0.0479 0.0167
10 F :fyzz -0.0508 0.0000 0.0416 0.0506
11 F :fxxy -0.2371 -0.0315 -0.1754 0.5733
12 F :fyyy -0.2371 0.0105 -0.1754 0.5733
13 F :fyzz 0.9998 0.0000 -0.8180 0.4570
14 F :g500 -0.1112 0.4568 -0.3245 -0.2503
15 F :g500 -0.1112 -0.1523 -0.3245 -0.2503
16 F :g500 -0.1206 0.0000 0.0459 -0.1173
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0028 0.1633 -0.0079 0.0000 0.0780 -0.2012 0.0557
2 F :dxy 0.0816 0.0100 0.0114 -0.0000 -2.0299 3.5902 -0.6252
3 F :dxy 0.9331 -0.6600 -0.4362 -0.0000 -0.2162 0.0762 0.2444
4 F :fxyz 0.0032 -0.0087 -0.0771 0.0000 0.1806 0.2227 0.7983
5 F :fxyz -0.0151 0.0700 1.0664 -0.0000 0.2301 0.0694 -0.7094
6 F :g500 -0.0194 0.1056 -0.0031 -0.2055 0.3271 -0.4131 0.0394
7 F :g500 -0.0194 0.1056 -0.0031 0.2055 0.3271 -0.4131 0.0394
8 F :g500 -0.0143 0.0894 0.0016 0.0000 -0.2057 -0.7332 0.3293
Orbital 8
1 F :dxy -3.7978
2 F :dxy 15.3536
3 F :dxy -0.4909
5 F :fxyz -0.0157
6 F :g500 -1.6338
7 F :g500 -1.6338
8 F :g500 -1.6302
Total CPU time used in SIRIUS : 0.58 seconds
Total wall time used in SIRIUS : 0.28 seconds
Date and time (Linux) : Wed Jan 22 20:01:05 2020
Host name : nazare013.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -199.1621730537531221
Iter. 1: Coupled cluster CC2 energy : -199.1621430966243054
Iter. 2: Coupled cluster CC2 energy : -199.1648948668275807
Iter. 3: Coupled cluster CC2 energy : -199.1651178748906261
Iter. 4: Coupled cluster CC2 energy : -199.1650524919378995
Iter. 5: Coupled cluster CC2 energy : -199.1650525237391207
Iter. 6: Coupled cluster CC2 energy : -199.1650535061909579
Iter. 7: Coupled cluster CC2 energy : -199.1650536596654888
Iter. 8: Coupled cluster CC2 energy : -199.1650536402041780
Iter. 9: Coupled cluster CC2 energy : -199.1650536418489139
CC2 energy converged to within 0.10D-07 is -199.165053641849
Final 2-norm of the CC vector function: 2.79350375D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5537679839
Total MP2 energy: -199.1621730538
Total CC2 energy: -199.1650536418
+--------------------------------------------+
! 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.168
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8188810751 22.2828875557
2 0.8772854460 23.8721513342
3 1.0029431455 27.2914712742
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.346172566791637
@@ 1 2 -198.287768195803267
@@ 1 3 -198.162110496303598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9379 %
Double Excitation Contribution : 3.0621 %
||T1||/||T2|| : 5.6265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.691665 |
| 7 7 | 1 1 | 183 | | -0.691665 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.035799 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.035799 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.044342 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.044342 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.036287 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.036287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196914
Printed all double excitations greater than 0.034998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1435 %
Double Excitation Contribution : 3.8565 %
||T1||/||T2|| : 4.9930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.674053 |
| 7 7 | 1 1 | 183 | | 0.674053 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.045511 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.075066 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.045511 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.040109 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | 0.040109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196106
Printed all double excitations greater than 0.039276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6506 %
Double Excitation Contribution : 3.3494 %
||T1||/||T2|| : 5.3718
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 | | 0.946667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.039052 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.049937 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.049937 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.053153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.196622
Printed all double excitations greater than 0.036603
--------------------------
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.168
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7811343373 21.2557465719
2 0.8045435097 21.8927425567
3 0.9602669477 26.1301928581
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.383919304547049
@@ 1 2 -198.360510132124801
@@ 1 3 -198.204786694143820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0273 %
Double Excitation Contribution (+/-): 0.4395 % / 0.5332 %
||T1||/||T2|| : 10.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.678222 |
| 7 7 | 1 1 | 183 | | 0.678222 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.030984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8717 %
Double Excitation Contribution (+/-): 0.3520 % / 0.7763 %
||T1||/||T2|| : 9.3612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.694167 |
| 7 7 | 1 1 | 183 | | 0.694167 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.036196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8338 %
Double Excitation Contribution (+/-): 0.4046 % / 0.7616 %
||T1||/||T2|| : 9.2060
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 | | 0.959494 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.025082 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.025082 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.030451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021598
*******************************************************************************
--------------------------
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 0.5178902400 14.0925102992
2 0.7507843971 20.4298826893
3 0.9855347643 26.8177651237
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.647163401848871
@@ 2 2 -198.414269244714234
@@ 2 3 -198.179518877548162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7240 %
Double Excitation Contribution : 3.2760 %
||T1||/||T2|| : 5.4337
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 | | 0.932375 |
| 5 6 | 2 1 | 112 | | 0.282833 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.036897 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.052675 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.045289 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.036384 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.048808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196697
Printed all double excitations greater than 0.036199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0877 %
Double Excitation Contribution : 2.9123 %
||T1||/||T2|| : 5.7738
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 | | -0.277310 |
| 5 6 | 2 1 | 112 | | 0.924240 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.046864 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.039058 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.044737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1255 %
Double Excitation Contribution : 4.8745 %
||T1||/||T2|| : 4.4175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.956968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.052627 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.054350 |
| 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | 0.047207 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.055393 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.077856 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.045298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195065
Printed all double excitations greater than 0.044157
*******************************************************************************
--------------------------
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 0.4795839914 13.0501442499
2 0.7116840103 19.3659070407
3 0.9624713259 26.1901770388
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.685469650488670
@@ 2 2 -198.453369631537129
@@ 2 3 -198.202582315998228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9554 %
Double Excitation Contribution (+/-): 0.3371 % / 0.7075 %
||T1||/||T2|| : 9.7330
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 | | 0.895218 |
| 5 6 | 2 1 | 112 | | 0.396726 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.023538 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.023640 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | -0.020904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9463 %
Double Excitation Contribution (+/-): 0.3316 % / 0.7221 %
||T1||/||T2|| : 9.6906
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 | | -0.394034 |
| 5 6 | 2 1 | 112 | | 0.889735 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.021445 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.022213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4059 %
Double Excitation Contribution (+/-): 0.5201 % / 1.0740 %
||T1||/||T2|| : 7.8569
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 | | 0.939072 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | -0.025711 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.034842 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.025433 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.037423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025251
*******************************************************************************
--------------------------
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 0.5178902400 14.0925102992
2 0.7507843971 20.4298826893
3 0.9855347643 26.8177651237
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.647163401848843
@@ 3 2 -198.414269244714205
@@ 3 3 -198.179518877548162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7240 %
Double Excitation Contribution : 3.2760 %
||T1||/||T2|| : 5.4337
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 | | 0.932375 |
| 5 7 | 2 1 | 120 | | 0.282833 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.036897 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.045289 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.052675 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.036384 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.048808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196697
Printed all double excitations greater than 0.036199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0877 %
Double Excitation Contribution : 2.9123 %
||T1||/||T2|| : 5.7738
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 | | -0.277310 |
| 5 7 | 2 1 | 120 | | 0.924240 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.039058 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.046864 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.044737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1255 %
Double Excitation Contribution : 4.8745 %
||T1||/||T2|| : 4.4175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.956968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.052627 |
| 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | 0.047207 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.054350 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.045298 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.055393 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.077856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195065
Printed all double excitations greater than 0.044157
*******************************************************************************
--------------------------
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 0.4795839914 13.0501442499
2 0.7116840103 19.3659070407
3 0.9624713259 26.1901770388
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.685469650488642
@@ 3 2 -198.453369631537100
@@ 3 3 -198.202582315998228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9554 %
Double Excitation Contribution (+/-): 0.3371 % / 0.7075 %
||T1||/||T2|| : 9.7330
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 | | 0.895218 |
| 5 7 | 2 1 | 120 | | 0.396726 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.023538 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.023640 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | -0.020904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9463 %
Double Excitation Contribution (+/-): 0.3316 % / 0.7221 %
||T1||/||T2|| : 9.6906
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 | | -0.394034 |
| 5 7 | 2 1 | 120 | | 0.889735 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.022213 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.021445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4059 %
Double Excitation Contribution (+/-): 0.5201 % / 1.0740 %
||T1||/||T2|| : 7.8569
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 | | 0.939072 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | -0.025711 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.034842 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.025433 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.037423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025251
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8187029278 22.2780399213
2 0.8188813913 22.2828961612
3 1.0661003366 29.0100658643
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.346350714081495
@@ 4 2 -198.346172250544441
@@ 4 3 -198.098953305295822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6638 %
Double Excitation Contribution : 3.3362 %
||T1||/||T2|| : 5.3828
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 | | -0.689868 |
| 7 6 | 1 1 | 71 | | 0.690068 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.040279 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.040278 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.040266 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.040265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196636
Printed all double excitations greater than 0.036530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4759 %
Double Excitation Contribution : 3.5241 %
||T1||/||T2|| : 5.2322
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 | | 0.689920 |
| 7 6 | 1 1 | 71 | | 0.690110 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.045873 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.042602 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.042591 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.045862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1148 %
Double Excitation Contribution : 4.8852 %
||T1||/||T2|| : 4.4125
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 | | 0.685882 |
| 3 2 | 1 1 | 25 | | 0.685917 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.056784 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.056781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195054
Printed all double excitations greater than 0.044205
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8045438943 21.8927530208
2 0.8191967842 22.2914784398
3 1.0584629030 28.8022407267
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.360509747578902
@@ 4 2 -198.345856857599813
@@ 4 3 -198.106590738803959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8717 %
Double Excitation Contribution (+/-): 0.3520 % / 0.7762 %
||T1||/||T2|| : 9.3612
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 | | 0.694169 |
| 7 6 | 1 1 | 71 | | 0.694166 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.004971 |
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.004256 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004868 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.006899 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004789 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.004971 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.006899 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004789 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004868 |
| 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | 0.004480 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.004953 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.004256 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.004953 |
| 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | -0.004480 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | 0.005848 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007407 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.006248 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | 0.005848 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.007407 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.006248 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.004330 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006120 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.009885 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004874 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006478 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008899 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011691 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007111 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.008558 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.006368 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007315 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.018915 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | -0.008758 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.004456 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.015118 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.009012 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007658 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.017277 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | 0.009504 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | -0.008071 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013223 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.014038 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008096 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007035 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007111 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.008558 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.006368 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007315 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.017277 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.008071 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.009504 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013223 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.014038 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.008096 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007035 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.018915 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.008758 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.004456 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.015119 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.009011 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007658 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.004330 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006120 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.009885 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.008899 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.011691 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004874 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006478 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.017562 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.017821 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005972 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006856 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.010494 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008808 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007920 |
| 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | -0.006380 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.007986 |
| 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | -0.004709 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.010494 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008808 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007920 |
| 8 5 1 1 | 2 24 2 3 | 10 80 | (-) 70242 | -0.004326 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.007986 |
| 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | -0.004708 |
| 7 5 2 1 | 1 22 1 2 | 25 50 | (-) 67257 | -0.004326 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.008644 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007544 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006771 |
| 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | -0.006380 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.005648 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (+) 70084 | -0.005448 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.008037 |
| 6 5 3 1 | 14 22 1 3 | 53 78 | (-) 70085 | 0.005107 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.007625 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.005648 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (+) 67114 | -0.005448 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.008037 |
| 3 5 6 1 | 13 20 1 2 | 83 48 | (-) 67115 | 0.005107 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.017562 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.017821 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005972 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006856 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007626 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.008644 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.007544 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.004249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7715 %
Double Excitation Contribution (+/-): 0.3734 % / 0.8551 %
||T1||/||T2|| : 8.9666
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 | | -0.697588 |
| 7 6 | 1 1 | 71 | | 0.697588 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.005025 |
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.005128 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | -0.004863 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | -0.007047 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004863 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005025 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.007047 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004863 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004863 |
| 7 6 5 5 | 1 1 2 2 | 96 96 | (-) 13966 | -0.004574 |
| 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | 0.004547 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | 0.005127 |
| 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | 0.004547 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.004655 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.004655 |
| 8 5 6 6 | 3 10 1 1 | 113 120 | (-) 17487 | -0.004695 |
| 8 5 6 6 | 2 11 1 1 | 112 121 | (-) 17632 | -0.004695 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | 0.006968 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007654 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.006808 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.006968 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.007654 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | -0.006808 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006205 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.010026 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004936 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.006562 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009044 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011878 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007222 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.008688 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.006448 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007401 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.022023 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | -0.008959 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.004476 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.015634 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.009247 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007767 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.018712 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | 0.010247 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | -0.007843 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.013698 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.014391 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008253 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007078 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | 0.007222 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | -0.008688 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.006448 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.007401 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.018712 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007843 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.010247 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013698 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.014391 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | 0.008253 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | -0.007078 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.022023 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008959 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.004476 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.015634 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.009247 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | -0.007767 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | 0.006205 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | -0.010026 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | 0.009044 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | -0.011878 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004936 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.006562 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.018002 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.018253 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.006071 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006970 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.010942 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.009032 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008077 |
| 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | 0.006518 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.009778 |
| 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | 0.004834 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.010942 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.009032 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | -0.008077 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.009778 |
| 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | -0.004834 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.009117 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007601 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006594 |
| 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | -0.006518 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | -0.005754 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (+) 70084 | 0.005567 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.008197 |
| 6 5 3 1 | 14 22 1 3 | 53 78 | (-) 70085 | -0.005197 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | -0.007768 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.005754 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (+) 67114 | -0.005567 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.008197 |
| 3 5 6 1 | 13 20 1 2 | 83 48 | (-) 67115 | 0.005197 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.018002 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.018253 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | -0.006071 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006970 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007768 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.009117 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.007601 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | -0.006594 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.004593 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | 0.004593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.004434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2727 %
Double Excitation Contribution (+/-): 0.5570 % / 1.1704 %
||T1||/||T2|| : 7.5427
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 | | 0.693500 |
| 3 2 | 1 1 | 25 | | 0.693487 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.027699 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.027699 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.028835 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.028836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198265
Printed all double excitations greater than 0.026286
*******************************************************************************
--------------------------
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.169
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6485209930 17.6471539087
2 0.6712604050 18.2659247858
3 0.9342597531 25.4225010934
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.516532648850045
@@ 5 2 -198.493793236835273
@@ 5 3 -198.230793888752430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6060 %
Double Excitation Contribution : 3.3940 %
||T1||/||T2|| : 5.3351
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 | | 0.692995 |
| 3 7 | 1 1 | 184 | | -0.692995 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.054972 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.041785 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.054972 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.041785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196577
Printed all double excitations greater than 0.036846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2003 %
Double Excitation Contribution : 3.7997 %
||T1||/||T2|| : 5.0317
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 | | 0.686665 |
| 3 7 | 1 1 | 184 | | 0.686665 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.055693 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.045340 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.041761 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.045340 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.055693 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.041761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5293 %
Double Excitation Contribution : 3.4707 %
||T1||/||T2|| : 5.2737
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 | | 0.952919 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.066749 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.046215 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.046215 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.050988 |
| 3 1 7 1 | 15 2 1 3 | 198 56 | 11088 | -0.039545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196499
Printed all double excitations greater than 0.037260
*******************************************************************************
--------------------------
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.169
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6179475882 16.8152092455
2 0.6376952855 17.3525714239
3 0.8829836793 24.0272081493
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.547106053599236
@@ 5 2 -198.527358356301932
@@ 5 3 -198.282069962523025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9513 %
Double Excitation Contribution (+/-): 0.3971 % / 0.6516 %
||T1||/||T2|| : 9.7135
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 | | 0.695708 |
| 3 7 | 1 1 | 184 | | 0.695708 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 2 2 2 | 54 29 | (-) 5598 | -0.005626 |
| 5 1 1 1 | 13 2 3 2 | 69 29 | (-) 5613 | -0.005626 |
| 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 5795 | -0.008103 |
| 5 1 1 1 | 12 3 3 2 | 68 30 | (-) 5810 | -0.008103 |
| 5 1 1 1 | 24 4 2 2 | 52 31 | (-) 5992 | -0.005063 |
| 5 1 1 1 | 11 4 3 2 | 67 31 | (-) 6007 | -0.005063 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.017694 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.017694 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.006903 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.006903 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.004604 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004702 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.004604 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004702 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 16645 | 0.006373 |
| 3 2 7 2 | 13 3 1 1 | 196 84 | (-) 16630 | 0.007844 |
| 3 2 7 2 | 12 4 1 1 | 195 85 | (-) 16827 | 0.004741 |
| 2 3 6 3 | 13 3 1 1 | 181 99 | (+) 19585 | 0.007052 |
| 2 3 6 3 | 13 3 1 1 | 181 99 | (-) 19585 | 0.006373 |
| 3 3 7 3 | 13 3 1 1 | 196 99 | (-) 19600 | 0.007844 |
| 3 3 7 3 | 12 4 1 1 | 195 100 | (-) 19797 | 0.004741 |
| 1 5 5 5 | 25 2 1 2 | 139 141 | (-) 27859 | -0.006742 |
| 1 5 5 5 | 13 2 2 2 | 154 141 | (-) 27874 | -0.006742 |
| 1 5 5 5 | 21 6 1 2 | 135 145 | (-) 28647 | -0.004177 |
| 1 5 5 5 | 9 6 2 2 | 150 145 | (-) 28662 | -0.004177 |
| 5 6 1 6 | 2 1 3 1 | 58 168 | (-) 33124 | 0.004099 |
| 5 6 1 6 | 1 2 1 1 | 1 169 | (-) 33265 | -0.009601 |
| 5 6 1 6 | 2 2 1 1 | 2 169 | (-) 33266 | 0.004421 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.014191 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.016866 |
| 5 6 1 6 | 16 2 1 1 | 16 169 | (+) 33280 | 0.005337 |
| 5 6 1 6 | 16 2 1 1 | 16 169 | (-) 33280 | -0.008256 |
| 6 6 2 6 | 1 1 1 1 | 85 168 | (+) 33151 | -0.008302 |
| 6 6 2 6 | 1 1 1 1 | 85 168 | (-) 33151 | 0.010787 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.006498 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.006814 |
| 6 6 2 6 | 5 1 1 1 | 89 168 | (+) 33155 | -0.005468 |
| 6 6 2 6 | 5 1 1 1 | 89 168 | (-) 33155 | 0.006541 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | (-) 33178 | 0.005594 |
| 7 6 3 6 | 15 1 1 1 | 114 168 | (-) 33180 | 0.007970 |
| 7 6 3 6 | 12 2 1 1 | 111 169 | (+) 33375 | 0.007622 |
| 7 6 3 6 | 12 2 1 1 | 111 169 | (-) 33375 | 0.008652 |
| 7 6 3 6 | 11 3 1 1 | 110 170 | (-) 33572 | -0.009787 |
| 7 6 3 6 | 9 5 1 1 | 108 172 | (-) 33966 | 0.004252 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.004348 |
| 1 6 5 6 | 15 1 1 1 | 129 168 | (-) 33195 | 0.006696 |
| 1 6 5 6 | 12 2 1 1 | 126 169 | (-) 33390 | 0.007650 |
| 1 6 5 6 | 11 3 1 1 | 125 170 | (-) 33587 | -0.008444 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.008043 |
| 2 6 6 6 | 4 1 1 1 | 172 168 | (-) 33238 | 0.005910 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.019751 |
| 5 7 1 7 | 15 1 2 1 | 43 183 | (-) 36079 | 0.004099 |
| 5 7 1 7 | 14 1 3 1 | 70 183 | (+) 36106 | -0.008302 |
| 5 7 1 7 | 14 1 3 1 | 70 183 | (-) 36106 | 0.010787 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.006498 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.006814 |
| 5 7 1 7 | 18 1 3 1 | 74 183 | (+) 36110 | -0.005468 |
| 5 7 1 7 | 18 1 3 1 | 74 183 | (-) 36110 | 0.006541 |
| 5 7 1 7 | 1 2 1 1 | 1 184 | (-) 36235 | -0.009601 |
| 5 7 1 7 | 2 2 1 1 | 2 184 | (-) 36236 | 0.004421 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (+) 36133 | -0.019368 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.004348 |
| 6 7 2 7 | 15 1 1 1 | 99 183 | (+) 36135 | -0.006708 |
| 6 7 2 7 | 15 1 1 1 | 99 183 | (-) 36135 | 0.006696 |
| 6 7 2 7 | 12 2 1 1 | 96 184 | (+) 36330 | 0.007318 |
| 6 7 2 7 | 12 2 1 1 | 96 184 | (-) 36330 | 0.007650 |
| 6 7 2 7 | 11 3 1 1 | 95 185 | (+) 36527 | -0.004166 |
| 6 7 2 7 | 11 3 1 1 | 95 185 | (-) 36527 | -0.008444 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | (-) 36148 | 0.005594 |
| 7 7 3 7 | 15 1 1 1 | 114 183 | (-) 36150 | 0.007970 |
| 7 7 3 7 | 12 2 1 1 | 111 184 | (+) 36345 | 0.007622 |
| 7 7 3 7 | 12 2 1 1 | 111 184 | (-) 36345 | 0.008652 |
| 7 7 3 7 | 11 3 1 1 | 110 185 | (-) 36542 | -0.009787 |
| 7 7 3 7 | 9 5 1 1 | 108 187 | (-) 36936 | 0.004252 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.008043 |
| 1 7 5 7 | 16 1 2 1 | 157 183 | (-) 36193 | 0.005910 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.016866 |
| 3 7 7 7 | 1 1 1 1 | 184 183 | (-) 36220 | -0.008256 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.019751 |
| 6 1 1 2 | 1 2 2 1 | 16 47 | (+) 45738 | 0.005510 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.017868 |
| 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | -0.005937 |
| 6 6 1 5 | 2 2 3 2 | 32 97 | (-) 53054 | -0.004742 |
| 5 6 2 5 | 1 2 1 2 | 46 97 | (+) 53068 | 0.007376 |
| 5 6 2 5 | 3 2 1 2 | 48 97 | (-) 53070 | 0.004492 |
| 5 6 2 5 | 28 2 1 2 | 73 97 | (-) 53095 | -0.004492 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005371 |
| 1 6 6 5 | 2 2 1 2 | 113 97 | (+) 53135 | 0.004520 |
| 1 6 6 5 | 3 2 1 2 | 114 97 | (-) 53136 | 0.004543 |
| 4 6 7 5 | 1 2 1 2 | 139 97 | (-) 53161 | -0.004543 |
| 7 1 1 3 | 1 2 2 1 | 16 55 | (+) 68222 | 0.005510 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.017868 |
| 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | -0.005937 |
| 7 7 1 5 | 2 2 3 2 | 32 97 | (-) 74370 | -0.004742 |
| 8 7 2 5 | 1 2 1 2 | 46 97 | (-) 74384 | -0.004492 |
| 5 7 3 5 | 1 2 1 2 | 54 97 | (+) 74392 | 0.007376 |
| 5 7 3 5 | 3 2 1 2 | 56 97 | (-) 74394 | -0.004492 |
| 3 7 5 5 | 15 2 2 2 | 111 97 | (-) 74449 | -0.004543 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005371 |
| 1 7 7 5 | 2 2 1 2 | 121 97 | (+) 74459 | 0.004520 |
| 1 7 7 5 | 3 2 1 2 | 122 97 | (-) 74460 | -0.004543 |
| 7 2 2 3 | 1 1 1 1 | 25 40 | (+) 85563 | -0.007052 |
| 6 7 3 6 | 1 1 1 1 | 40 71 | (+) 88678 | 0.019368 |
| 6 7 3 6 | 2 1 1 1 | 41 71 | (+) 88679 | -0.007318 |
| 6 7 3 6 | 3 1 1 1 | 42 71 | (+) 88680 | 0.004166 |
| 6 7 3 6 | 1 3 1 1 | 40 73 | (+) 88878 | 0.006708 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.014191 |
| 2 7 7 6 | 2 1 1 1 | 87 71 | (+) 88725 | -0.005337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.004096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8467 %
Double Excitation Contribution (+/-): 0.3701 % / 0.7832 %
||T1||/||T2|| : 9.2579
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 | | -0.699740 |
| 3 7 | 1 1 | 184 | | 0.699740 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.022347 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.022347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0327 %
Double Excitation Contribution (+/-): 0.3397 % / 0.6276 %
||T1||/||T2|| : 10.1182
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 | | 0.887224 |
| 5 1 | 2 3 | 58 | | 0.415050 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.022328 |
| 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.020408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019671
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5617148424 15.2850383925
2 0.7322408661 19.9252875409
3 0.9342957861 25.4234816002
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.603338799467110
@@ 6 2 -198.432812775777194
@@ 6 3 -198.230757855788909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5076 %
Double Excitation Contribution : 3.4924 %
||T1||/||T2|| : 5.2568
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 | | 0.967215 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.050521 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.039638 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.048018 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.044083 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.038647 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.058675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3155 %
Double Excitation Contribution : 3.6845 %
||T1||/||T2|| : 5.1128
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 | | 0.961491 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.049857 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.062579 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.053231 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.044848 |
| 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.039650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196281
Printed all double excitations greater than 0.038390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4503 %
Double Excitation Contribution : 4.5497 %
||T1||/||T2|| : 4.5803
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 | | 0.911242 |
| 5 2 | 2 1 | 47 | | 0.307785 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.075940 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.052300 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.043262 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | 0.049780 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | 0.043029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042660
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5485666259 14.9272572224
2 0.7293812201 19.8474726155
3 0.9001779497 24.4950880455
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.616487015937196
@@ 6 2 -198.435672421753935
@@ 6 3 -198.264875692188326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8311 %
Double Excitation Contribution (+/-): 0.3850 % / 0.7839 %
||T1||/||T2|| : 9.1953
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 | | 0.980124 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.025184 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.024808 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.024069 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.021756 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.026302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7290 %
Double Excitation Contribution (+/-): 0.4072 % / 0.8638 %
||T1||/||T2|| : 8.8137
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 | | 0.975798 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.025164 |
| 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.024595 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.029847 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.024078 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.026866 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.022642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5370 %
Double Excitation Contribution (+/-): 0.4686 % / 0.9944 %
||T1||/||T2|| : 8.2068
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 | | 0.872459 |
| 5 2 | 2 1 | 47 | | 0.423031 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.036115 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.031900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024191
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5617148424 15.2850383925
2 0.7322408661 19.9252875409
3 0.9342957861 25.4234816002
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.603338799467053
@@ 7 2 -198.432812775777165
@@ 7 3 -198.230757855788909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5076 %
Double Excitation Contribution : 3.4924 %
||T1||/||T2|| : 5.2568
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 | | 0.967215 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.050521 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.039638 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.038647 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.044083 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.048018 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.058675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3155 %
Double Excitation Contribution : 3.6845 %
||T1||/||T2|| : 5.1128
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 | | 0.961491 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.049857 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.053231 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.062579 |
| 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.039650 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.044848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196281
Printed all double excitations greater than 0.038390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4503 %
Double Excitation Contribution : 4.5497 %
||T1||/||T2|| : 4.5803
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 | | 0.911242 |
| 5 3 | 2 1 | 55 | | 0.307785 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.075940 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.043262 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.052300 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | 0.043029 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | 0.049780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195397
Printed all double excitations greater than 0.042660
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5485666259 14.9272572224
2 0.7293812201 19.8474726155
3 0.9001779497 24.4950880456
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.616487015937139
@@ 7 2 -198.435672421753907
@@ 7 3 -198.264875692188326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8311 %
Double Excitation Contribution (+/-): 0.3850 % / 0.7839 %
||T1||/||T2|| : 9.1953
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 | | 0.980124 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.025184 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.024808 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.021756 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.024069 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.026302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7290 %
Double Excitation Contribution (+/-): 0.4072 % / 0.8638 %
||T1||/||T2|| : 8.8137
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 | | 0.975798 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.025164 |
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.024078 |
| 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.024595 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.026866 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.029847 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.022642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5370 %
Double Excitation Contribution (+/-): 0.4686 % / 0.9944 %
||T1||/||T2|| : 8.2068
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 | | 0.872459 |
| 5 3 | 2 1 | 55 | | 0.423031 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.036115 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.031900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024191
*******************************************************************************
--------------------------
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. 40
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6485206957 17.6471458201
2 0.6517707257 17.7355836338
3 1.2373039472 33.6687530917
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.516532946101989
@@ 8 2 -198.513282916149080
@@ 8 3 -197.927749694650970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6060 %
Double Excitation Contribution : 3.3940 %
||T1||/||T2|| : 5.3351
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 | | 0.692993 |
| 3 6 | 1 1 | 71 | | 0.692997 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.040210 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.040210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196577
Printed all double excitations greater than 0.036846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7082 %
Double Excitation Contribution : 3.2918 %
||T1||/||T2|| : 5.4202
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 | | 0.693204 |
| 3 6 | 1 1 | 71 | | -0.693198 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.036724 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | 0.036724 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.040039 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.040039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196681
Printed all double excitations greater than 0.036287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0154 %
Double Excitation Contribution : 4.9846 %
||T1||/||T2|| : 4.3660
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 | | 0.687359 |
| 7 2 | 1 1 | 25 | | 0.687213 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.056536 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.056549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194952
Printed all double excitations greater than 0.044652
*******************************************************************************
--------------------------
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. 40
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6376953248 17.3525724922
2 0.6526469864 17.7594278991
3 1.2302497837 33.4767995387
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.527358317043991
@@ 8 2 -198.512406655495852
@@ 8 3 -197.934803858141549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8467 %
Double Excitation Contribution (+/-): 0.3701 % / 0.7831 %
||T1||/||T2|| : 9.2580
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 | | 0.699736 |
| 3 6 | 1 1 | 71 | | 0.699744 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.005768 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.005768 |
| 5 4 1 1 | 27 8 2 2 | 55 16 | (-) 3025 | -0.005211 |
| 5 4 1 1 | 14 8 3 2 | 70 16 | (-) 3040 | -0.005211 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.008237 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.008237 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.005169 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.004845 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005169 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.004845 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006970 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.006970 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.018328 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.018328 |
| 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | 0.004779 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.005901 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.007241 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | 0.008867 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.008867 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | 0.007241 |
| 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | 0.004779 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.007751 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007751 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.009262 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | -0.007375 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.016288 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | -0.008178 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005771 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006880 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.007527 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007754 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008169 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008976 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008976 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007527 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007754 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.007375 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | -0.005771 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006880 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | -0.009262 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008031 |
| 1 6 5 7 | 14 10 1 1 | 128 95 | (-) 18740 | 0.004437 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008031 |
| 3 6 7 7 | 14 2 1 1 | 197 87 | (-) 17225 | 0.004437 |
| 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | 0.005618 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.018082 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.006076 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.004984 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004863 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.007048 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004823 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.004871 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005184 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | 0.004587 |
| 1 7 6 5 | 11 2 1 2 | 122 97 | (-) 33938 | -0.004324 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.004516 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.004609 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | -0.006788 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | 0.004553 |
| 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | 0.005618 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.018081 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.006076 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.004984 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.007048 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.004823 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.004863 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.005184 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | 0.004587 |
| 4 6 6 5 | 3 2 1 2 | 114 97 | (-) 55246 | 0.004324 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.004871 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.004609 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | 0.004516 |
| 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | -0.004553 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | -0.005901 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.004590 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.008589 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006196 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.007922 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.011630 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.006746 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.006823 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | -0.005599 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.006599 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.019372 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008184 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.014276 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.008169 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.007836 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.016289 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.017591 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.008178 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.007462 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.009173 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.013781 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007533 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006746 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.006823 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.005599 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.006598 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.017591 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | -0.007462 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009173 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | 0.013781 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007533 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.019373 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | -0.008184 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | 0.014276 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007836 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.004590 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008589 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007922 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011630 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.004296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7722 %
Double Excitation Contribution (+/-): 0.3915 % / 0.8364 %
||T1||/||T2|| : 8.9691
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 | | 0.700594 |
| 3 6 | 1 1 | 71 | | -0.700590 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.005826 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.005826 |
| 5 4 1 1 | 27 8 2 2 | 55 16 | (-) 3025 | 0.005260 |
| 5 4 1 1 | 14 8 3 2 | 70 16 | (-) 3040 | -0.005260 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.008320 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.008320 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.005463 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005153 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005463 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.005153 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.007033 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007033 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.018567 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.018567 |
| 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | -0.004826 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | -0.006086 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.007356 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | 0.009036 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.009037 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | 0.007356 |
| 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | 0.004826 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007840 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007840 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.011246 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | -0.008839 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.017004 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | -0.008723 |
| 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.004644 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.006661 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006649 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007956 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007998 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008283 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009094 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009094 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007956 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007998 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.008840 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.006661 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.006649 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | -0.011246 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008172 |
| 1 6 5 7 | 14 10 1 1 | 128 95 | (-) 18740 | 0.004472 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008172 |
| 3 6 7 7 | 14 2 1 1 | 197 87 | (-) 17225 | -0.004472 |
| 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | -0.005677 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.018323 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.006130 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005031 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004881 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.007137 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004881 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005237 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | 0.004633 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.004557 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.004557 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.006479 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.005157 |
| 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | 0.005677 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.018323 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.006130 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005031 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.007137 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.004881 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.004881 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | -0.005237 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004633 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.004557 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | 0.004557 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.005158 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | -0.006087 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.004630 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.008681 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006255 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.008026 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.011772 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.006822 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.006903 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | 0.005649 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006653 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.019745 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008271 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.016376 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.008283 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.007965 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.017004 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.018451 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.008722 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.007281 |
| 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.004644 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.009293 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.013970 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007580 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006822 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.006903 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.005649 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.006653 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.018452 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | -0.007281 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009293 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | 0.013969 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007580 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.019746 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | -0.008271 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | 0.016375 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007965 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.004630 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008680 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008027 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011772 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.004432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2323 %
Double Excitation Contribution (+/-): 0.5639 % / 1.2038 %
||T1||/||T2|| : 7.4545
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 | | 0.697816 |
| 7 2 | 1 1 | 25 | | 0.697859 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.027375 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.028567 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.027374 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.028565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198224
Printed all double excitations greater than 0.026591
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 : -199.1650536418489139
Iter. 1: Coupled cluster CCSD energy : -199.1610036782531949
Iter. 2: Coupled cluster CCSD energy : -199.1661963897397243
Iter. 3: Coupled cluster CCSD energy : -199.1666939922860706
Iter. 4: Coupled cluster CCSD energy : -199.1666750332707636
Iter. 5: Coupled cluster CCSD energy : -199.1666957233906032
Iter. 6: Coupled cluster CCSD energy : -199.1666942608378008
Iter. 7: Coupled cluster CCSD energy : -199.1666937034925127
Iter. 8: Coupled cluster CCSD energy : -199.1666935961121965
Iter. 9: Coupled cluster CCSD energy : -199.1666935478297091
Iter. 10: Coupled cluster CCSD energy : -199.1666935467877977
CCSD energy converged to within 0.10D-07 is -199.166693546788
Final 2-norm of the CC vector function: 2.89303537D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5537679839
Total RSTAR energy: -199.1650536418
Total CCSD energy: -199.1666935468
+--------------------------------------------+
! 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 0.8246432789 22.4396850992
2 0.8902933855 24.2261153737
3 1.0087552882 27.4496277220
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.342050267855910
@@ 1 2 -198.276400161240389
@@ 1 3 -198.157938258553571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9490 %
Double Excitation Contribution : 3.0510 %
||T1||/||T2|| : 5.6371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.690025 |
| 7 7 | 1 1 | 183 | | -0.690025 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.037198 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.037198 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.044047 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.044047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4259 %
Double Excitation Contribution : 3.5741 %
||T1||/||T2|| : 5.1941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.670327 |
| 7 7 | 1 1 | 183 | | 0.670327 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.042615 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.064086 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.042615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.196393
Printed all double excitations greater than 0.037811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6710 %
Double Excitation Contribution : 3.3290 %
||T1||/||T2|| : 5.3888
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 | | 0.938384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.041486 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.043956 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.043956 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.056624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.196643
Printed all double excitations greater than 0.036491
--------------------------
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 0.7850742539 21.3629571570
2 0.8101119529 22.0442676034
3 0.9637938100 26.2261636619
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.381619292857550
@@ 1 2 -198.356581593888336
@@ 1 3 -198.202899736831768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1398 %
Double Excitation Contribution (+/-): 0.3783 % / 0.4819 %
||T1||/||T2|| : 10.7352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.674637 |
| 7 7 | 1 1 | 183 | | 0.674637 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.028067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9967 %
Double Excitation Contribution (+/-): 0.2647 % / 0.7386 %
||T1||/||T2|| : 9.9334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.692290 |
| 7 7 | 1 1 | 183 | | 0.692290 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.034274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9236 %
Double Excitation Contribution (+/-): 0.3105 % / 0.7659 %
||T1||/||T2|| : 9.5867
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 | | 0.956759 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.023009 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.023009 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.032085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020750
*******************************************************************************
--------------------------
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 0.5245982285 14.2750439507
2 0.7531560539 20.4944187531
3 0.9929118135 27.0185048432
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.642095318318951
@@ 2 2 -198.413537492875179
@@ 2 3 -198.173781733309085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8403 %
Double Excitation Contribution : 3.1597 %
||T1||/||T2|| : 5.5361
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 | | 0.925044 |
| 5 6 | 2 1 | 112 | | 0.303876 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.039880 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.048764 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.038545 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.047137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8400 %
Double Excitation Contribution : 3.1600 %
||T1||/||T2|| : 5.5359
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 | | -0.302017 |
| 5 6 | 2 1 | 112 | | 0.914499 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.048153 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.037142 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.049952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0331 %
Double Excitation Contribution : 4.9669 %
||T1||/||T2|| : 4.3742
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 | | 0.951544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.048224 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.052728 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.053140 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.087649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.194970
Printed all double excitations greater than 0.044573
*******************************************************************************
--------------------------
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 0.4833970385 13.1539025419
2 0.7135919278 19.4178241169
3 0.9674687684 26.3261643671
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.683296508239039
@@ 2 2 -198.453101618972454
@@ 2 3 -198.199224778423797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0318 %
Double Excitation Contribution (+/-): 0.2595 % / 0.7088 %
||T1||/||T2|| : 10.1134
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 | | 0.882652 |
| 5 6 | 2 1 | 112 | | 0.421076 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.022673 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.023298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9391 %
Double Excitation Contribution (+/-): 0.2698 % / 0.7911 %
||T1||/||T2|| : 9.6573
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 | | -0.422423 |
| 5 6 | 2 1 | 112 | | 0.875290 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.021715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4443 %
Double Excitation Contribution (+/-): 0.4181 % / 1.1376 %
||T1||/||T2|| : 7.9548
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 | | 0.928975 |
| 1 2 | 2 1 | 47 | | -0.207349 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | -0.025376 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.032375 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.029331 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.042819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024946
*******************************************************************************
--------------------------
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 0.5245982285 14.2750439507
2 0.7531560539 20.4944187531
3 0.9929118135 27.0185048432
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.642095318318923
@@ 3 2 -198.413537492875179
@@ 3 3 -198.173781733309085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8403 %
Double Excitation Contribution : 3.1597 %
||T1||/||T2|| : 5.5361
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 | | 0.925044 |
| 5 7 | 2 1 | 120 | | 0.303876 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.039880 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.038545 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.048764 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.047137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8400 %
Double Excitation Contribution : 3.1600 %
||T1||/||T2|| : 5.5359
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 | | -0.302017 |
| 5 7 | 2 1 | 120 | | 0.914499 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.037142 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.048153 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.049952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0331 %
Double Excitation Contribution : 4.9669 %
||T1||/||T2|| : 4.3742
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 | | 0.951544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.048224 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.052728 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.053140 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.087649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.194970
Printed all double excitations greater than 0.044573
*******************************************************************************
--------------------------
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 0.4833970385 13.1539025419
2 0.7135919278 19.4178241169
3 0.9674687684 26.3261643671
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.683296508239010
@@ 3 2 -198.453101618972454
@@ 3 3 -198.199224778423797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0318 %
Double Excitation Contribution (+/-): 0.2595 % / 0.7088 %
||T1||/||T2|| : 10.1134
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 | | 0.882652 |
| 5 7 | 2 1 | 120 | | 0.421076 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.022673 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.023298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9391 %
Double Excitation Contribution (+/-): 0.2698 % / 0.7911 %
||T1||/||T2|| : 9.6573
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 | | -0.422423 |
| 5 7 | 2 1 | 120 | | 0.875290 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.021715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4443 %
Double Excitation Contribution (+/-): 0.4181 % / 1.1376 %
||T1||/||T2|| : 7.9548
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 | | 0.928975 |
| 1 3 | 2 1 | 55 | | -0.207349 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | -0.025376 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.032375 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.029331 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.042819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024946
*******************************************************************************
--------------------------
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 0.8246431653 22.4396820081
2 0.8250893382 22.4518229886
3 1.0739724265 29.2242763271
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.342050381451855
@@ 4 2 -198.341604208611898
@@ 4 3 -198.092721120336080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5010 %
Double Excitation Contribution : 3.4990 %
||T1||/||T2|| : 5.2516
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 | | 0.688427 |
| 7 6 | 1 1 | 71 | | 0.688428 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.046194 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.041695 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.041695 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.046194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196470
Printed all double excitations greater than 0.037411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8024 %
Double Excitation Contribution : 3.1976 %
||T1||/||T2|| : 5.5021
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 | | -0.688676 |
| 7 6 | 1 1 | 71 | | 0.688675 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.039472 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.039472 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.039472 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.039472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9780 %
Double Excitation Contribution : 5.0220 %
||T1||/||T2|| : 4.3488
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 | | 0.683715 |
| 3 2 | 1 1 | 25 | | 0.683776 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.062745 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.045779 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.045775 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.062739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194913
Printed all double excitations greater than 0.044820
*******************************************************************************
--------------------------
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 0.8101144703 22.0443361059
2 0.8249074565 22.4468737366
3 1.0669894139 29.0342588900
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.356579076470354
@@ 4 2 -198.341786090285353
@@ 4 3 -198.099704132871665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9968 %
Double Excitation Contribution (+/-): 0.2647 % / 0.7385 %
||T1||/||T2|| : 9.9339
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 | | 0.692290 |
| 7 6 | 1 1 | 71 | | 0.692290 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005063 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004771 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.004878 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004541 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005063 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004878 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004541 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004771 |
| 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | 0.005453 |
| 8 6 6 5 | 4 1 1 2 | 114 96 | (-) 13984 | 0.004033 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005127 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005127 |
| 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | -0.005453 |
| 7 5 5 6 | 1 12 2 1 | 96 122 | (-) 17762 | 0.004033 |
| 8 5 6 6 | 1 12 1 1 | 111 122 | (+) 17777 | 0.004092 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006189 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004541 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006189 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004541 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.004677 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005678 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.010797 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | -0.004276 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | 0.007172 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008118 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011979 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.005813 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.007495 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | -0.005412 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | 0.007046 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.018594 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | -0.009114 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | -0.005399 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | 0.014806 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008215 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007872 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | -0.015681 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | 0.007478 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | -0.007678 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | -0.010815 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | 0.013111 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006661 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006672 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.005813 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.007495 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005412 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007046 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.015681 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.007678 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.007478 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.010815 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.013111 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.006661 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.006672 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.018594 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.009114 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.005399 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.014806 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008215 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007872 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.004677 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005678 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.010796 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.008118 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.011979 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004276 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.007172 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.004209 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | 0.015506 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | -0.017147 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005286 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006829 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | 0.009139 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.007790 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007948 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.005933 |
| 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | -0.004436 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.009139 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.007790 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007948 |
| 8 5 1 1 | 2 24 2 3 | 10 80 | (-) 70242 | -0.004262 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | -0.005933 |
| 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | -0.004436 |
| 7 5 2 1 | 1 22 1 2 | 25 50 | (-) 67257 | -0.004262 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | 0.006520 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006319 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005951 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.004806 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (+) 70084 | -0.004171 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.007443 |
| 6 5 3 1 | 14 22 1 3 | 53 78 | (-) 70085 | 0.004692 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006168 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.004806 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (+) 67114 | -0.004171 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | 0.007443 |
| 3 5 6 1 | 13 20 1 2 | 83 48 | (-) 67115 | 0.004692 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.004209 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.015506 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.017147 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005286 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006829 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006168 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.006520 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006319 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.005951 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.004151 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.004151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.004006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8843 %
Double Excitation Contribution (+/-): 0.2770 % / 0.8386 %
||T1||/||T2|| : 9.4145
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 | | -0.696129 |
| 7 6 | 1 1 | 71 | | 0.696128 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.022044 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.022044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3903 %
Double Excitation Contribution (+/-): 0.4425 % / 1.1672 %
||T1||/||T2|| : 7.8182
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 | | 0.691397 |
| 3 2 | 1 1 | 25 | | 0.691406 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.026693 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.026692 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.032599 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.032598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025374
*******************************************************************************
--------------------------
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 0.6545326707 17.8107399797
2 0.6819042905 18.5555596430
3 0.9405279918 25.5930685443
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.512160876112404
@@ 5 2 -198.484789256295642
@@ 5 3 -198.226165555018326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6930 %
Double Excitation Contribution : 3.3070 %
||T1||/||T2|| : 5.4073
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 | | 0.692900 |
| 3 7 | 1 1 | 184 | | -0.692900 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.051970 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.045002 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.051970 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.045002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196665
Printed all double excitations greater than 0.036370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4652 %
Double Excitation Contribution : 3.5348 %
||T1||/||T2|| : 5.2240
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 | | 0.687261 |
| 3 7 | 1 1 | 184 | | 0.687261 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.051119 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.043083 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.051119 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.043083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196433
Printed all double excitations greater than 0.037602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5360 %
Double Excitation Contribution : 3.4640 %
||T1||/||T2|| : 5.2790
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 | | 0.948300 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.069451 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.038013 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.038013 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.054660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.196505
Printed all double excitations greater than 0.037224
*******************************************************************************
--------------------------
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 0.6220491020 16.9268171123
2 0.6432484054 17.5036795019
3 0.8833222736 24.0364217690
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.544644444775713
@@ 5 2 -198.523445141381984
@@ 5 3 -198.283371273155126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0562 %
Double Excitation Contribution (+/-): 0.3191 % / 0.6247 %
||T1||/||T2|| : 10.2449
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 | | 0.695177 |
| 3 7 | 1 1 | 184 | | 0.695177 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 2 2 2 | 54 29 | (-) 5598 | -0.004850 |
| 5 1 1 1 | 13 2 3 2 | 69 29 | (-) 5613 | -0.004850 |
| 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 5795 | -0.007833 |
| 5 1 1 1 | 12 3 3 2 | 68 30 | (-) 5810 | -0.007833 |
| 5 1 1 1 | 24 4 2 2 | 52 31 | (-) 5992 | -0.004639 |
| 5 1 1 1 | 11 4 3 2 | 67 31 | (-) 6007 | -0.004639 |
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.004432 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.004432 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.017326 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.017326 |
| 5 1 1 1 | 24 5 1 3 | 24 59 | (-) 11508 | 0.004201 |
| 5 1 1 1 | 11 5 2 3 | 39 59 | (-) 11523 | 0.004201 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.006904 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.006904 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.004351 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004351 |
| 3 2 7 2 | 13 3 1 1 | 196 84 | (-) 16630 | 0.005253 |
| 3 2 7 2 | 12 4 1 1 | 195 85 | (-) 16827 | 0.004230 |
| 2 3 6 3 | 13 3 1 1 | 181 99 | (+) 19585 | 0.005346 |
| 3 3 7 3 | 13 3 1 1 | 196 99 | (-) 19600 | 0.005253 |
| 3 3 7 3 | 12 4 1 1 | 195 100 | (-) 19797 | 0.004230 |
| 1 5 5 5 | 25 2 1 2 | 139 141 | (-) 27859 | -0.004733 |
| 1 5 5 5 | 13 2 2 2 | 154 141 | (-) 27874 | -0.004733 |
| 5 6 1 6 | 2 1 3 1 | 58 168 | (-) 33124 | 0.004348 |
| 5 6 1 6 | 1 2 1 1 | 1 169 | (-) 33265 | -0.009630 |
| 5 6 1 6 | 2 2 1 1 | 2 169 | (-) 33266 | 0.004595 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | 0.013727 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.014918 |
| 5 6 1 6 | 16 2 1 1 | 16 169 | (+) 33280 | 0.004897 |
| 5 6 1 6 | 16 2 1 1 | 16 169 | (-) 33280 | -0.007361 |
| 6 6 2 6 | 1 1 1 1 | 85 168 | (+) 33151 | -0.007767 |
| 6 6 2 6 | 1 1 1 1 | 85 168 | (-) 33151 | 0.010984 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.005432 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.005820 |
| 6 6 2 6 | 5 1 1 1 | 89 168 | (+) 33155 | -0.004601 |
| 6 6 2 6 | 5 1 1 1 | 89 168 | (-) 33155 | 0.006151 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | (-) 33178 | 0.006996 |
| 7 6 3 6 | 15 1 1 1 | 114 168 | (-) 33180 | 0.008024 |
| 7 6 3 6 | 12 2 1 1 | 111 169 | (+) 33375 | 0.006814 |
| 7 6 3 6 | 12 2 1 1 | 111 169 | (-) 33375 | 0.007825 |
| 7 6 3 6 | 11 3 1 1 | 110 170 | (-) 33572 | -0.008892 |
| 7 6 3 6 | 9 5 1 1 | 108 172 | (-) 33966 | 0.004387 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.005536 |
| 1 6 5 6 | 15 1 1 1 | 129 168 | (-) 33195 | 0.006066 |
| 1 6 5 6 | 12 2 1 1 | 126 169 | (-) 33390 | 0.006615 |
| 1 6 5 6 | 11 3 1 1 | 125 170 | (-) 33587 | -0.006923 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.008642 |
| 2 6 6 6 | 4 1 1 1 | 172 168 | (-) 33238 | 0.006366 |
| 2 6 6 6 | 7 1 1 1 | 175 168 | (-) 33241 | -0.004022 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.018916 |
| 5 7 1 7 | 15 1 2 1 | 43 183 | (-) 36079 | 0.004348 |
| 5 7 1 7 | 14 1 3 1 | 70 183 | (+) 36106 | -0.007767 |
| 5 7 1 7 | 14 1 3 1 | 70 183 | (-) 36106 | 0.010984 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.005432 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.005820 |
| 5 7 1 7 | 18 1 3 1 | 74 183 | (+) 36110 | -0.004601 |
| 5 7 1 7 | 18 1 3 1 | 74 183 | (-) 36110 | 0.006151 |
| 5 7 1 7 | 1 2 1 1 | 1 184 | (-) 36235 | -0.009630 |
| 5 7 1 7 | 2 2 1 1 | 2 184 | (-) 36236 | 0.004595 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (+) 36133 | -0.015726 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.005536 |
| 6 7 2 7 | 15 1 1 1 | 99 183 | (+) 36135 | -0.006151 |
| 6 7 2 7 | 15 1 1 1 | 99 183 | (-) 36135 | 0.006066 |
| 6 7 2 7 | 12 2 1 1 | 96 184 | (+) 36330 | 0.006242 |
| 6 7 2 7 | 12 2 1 1 | 96 184 | (-) 36330 | 0.006615 |
| 6 7 2 7 | 11 3 1 1 | 95 185 | (-) 36527 | -0.006923 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | (-) 36148 | 0.006996 |
| 7 7 3 7 | 15 1 1 1 | 114 183 | (-) 36150 | 0.008024 |
| 7 7 3 7 | 12 2 1 1 | 111 184 | (+) 36345 | 0.006814 |
| 7 7 3 7 | 12 2 1 1 | 111 184 | (-) 36345 | 0.007825 |
| 7 7 3 7 | 11 3 1 1 | 110 185 | (-) 36542 | -0.008892 |
| 7 7 3 7 | 9 5 1 1 | 108 187 | (-) 36936 | 0.004387 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.008642 |
| 1 7 5 7 | 16 1 2 1 | 157 183 | (-) 36193 | 0.006366 |
| 1 7 5 7 | 19 1 2 1 | 160 183 | (-) 36196 | -0.004022 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.014918 |
| 3 7 7 7 | 1 1 1 1 | 184 183 | (-) 36220 | -0.007361 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.018916 |
| 6 1 1 2 | 1 2 2 1 | 16 47 | (+) 45738 | 0.004590 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.016395 |
| 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | -0.005450 |
| 6 6 1 5 | 2 2 3 2 | 32 97 | (-) 53054 | -0.004784 |
| 5 6 2 5 | 1 2 1 2 | 46 97 | (+) 53068 | 0.006104 |
| 5 6 2 5 | 3 2 1 2 | 48 97 | (-) 53070 | 0.004213 |
| 5 6 2 5 | 28 2 1 2 | 73 97 | (-) 53095 | -0.004213 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.005236 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (-) 53133 | 0.004144 |
| 1 6 6 5 | 1 2 1 2 | 112 97 | (-) 53134 | 0.004927 |
| 1 6 6 5 | 2 2 1 2 | 113 97 | (+) 53135 | 0.004213 |
| 1 6 6 5 | 3 2 1 2 | 114 97 | (-) 53136 | 0.004577 |
| 4 6 7 5 | 1 2 1 2 | 139 97 | (-) 53161 | -0.004577 |
| 5 5 2 6 | 1 2 1 1 | 46 112 | (-) 55258 | 0.004538 |
| 5 5 2 6 | 3 2 1 1 | 48 112 | (-) 55260 | -0.004316 |
| 5 5 2 6 | 28 2 1 1 | 73 112 | (-) 55285 | 0.004316 |
| 7 1 1 3 | 1 2 2 1 | 16 55 | (+) 68222 | 0.004590 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.016395 |
| 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | -0.005450 |
| 7 7 1 5 | 2 2 3 2 | 32 97 | (-) 74370 | -0.004784 |
| 8 7 2 5 | 1 2 1 2 | 46 97 | (-) 74384 | -0.004213 |
| 5 7 3 5 | 1 2 1 2 | 54 97 | (+) 74392 | 0.006104 |
| 5 7 3 5 | 3 2 1 2 | 56 97 | (-) 74394 | -0.004213 |
| 3 7 5 5 | 15 2 2 2 | 111 97 | (-) 74449 | -0.004577 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.005236 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (-) 74457 | 0.004144 |
| 1 7 7 5 | 1 2 1 2 | 120 97 | (-) 74458 | 0.004927 |
| 1 7 7 5 | 2 2 1 2 | 121 97 | (+) 74459 | 0.004213 |
| 1 7 7 5 | 3 2 1 2 | 122 97 | (-) 74460 | -0.004577 |
| 8 5 2 7 | 1 2 1 1 | 46 120 | (-) 77742 | 0.004316 |
| 5 5 3 7 | 1 2 1 1 | 54 120 | (-) 77750 | 0.004538 |
| 5 5 3 7 | 3 2 1 1 | 56 120 | (-) 77752 | 0.004316 |
| 7 2 2 3 | 1 1 1 1 | 25 40 | (+) 85563 | -0.005346 |
| 6 7 3 6 | 1 1 1 1 | 40 71 | (+) 88678 | 0.015726 |
| 6 7 3 6 | 2 1 1 1 | 41 71 | (+) 88679 | -0.006242 |
| 6 7 3 6 | 1 3 1 1 | 40 73 | (+) 88878 | 0.006151 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.013727 |
| 2 7 7 6 | 2 1 1 1 | 87 71 | (+) 88725 | -0.004897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.003886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9641 %
Double Excitation Contribution (+/-): 0.2801 % / 0.7559 %
||T1||/||T2|| : 9.7741
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 | | -0.699630 |
| 3 7 | 1 1 | 184 | | 0.699630 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 2 2 2 | 54 29 | (-) 5598 | 0.005094 |
| 5 1 1 1 | 13 2 3 2 | 69 29 | (-) 5613 | -0.005094 |
| 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 5795 | 0.007930 |
| 5 1 1 1 | 12 3 3 2 | 68 30 | (-) 5810 | -0.007930 |
| 5 1 1 1 | 24 4 2 2 | 52 31 | (-) 5992 | 0.004897 |
| 5 1 1 1 | 11 4 3 2 | 67 31 | (-) 6007 | -0.004897 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.017844 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | 0.017844 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.006959 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.006959 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004700 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.004495 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.004700 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.004495 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 16645 | 0.006271 |
| 3 2 7 2 | 13 3 1 1 | 196 84 | (-) 16630 | -0.005579 |
| 3 2 7 2 | 12 4 1 1 | 195 85 | (-) 16827 | -0.004292 |
| 2 3 6 3 | 13 3 1 1 | 181 99 | (-) 19585 | -0.006271 |
| 3 3 7 3 | 13 3 1 1 | 196 99 | (-) 19600 | 0.005579 |
| 3 3 7 3 | 12 4 1 1 | 195 100 | (-) 19797 | 0.004292 |
| 1 5 5 5 | 25 2 1 2 | 139 141 | (-) 27859 | 0.006173 |
| 1 5 5 5 | 13 2 2 2 | 154 141 | (-) 27874 | -0.006173 |
| 5 6 1 6 | 2 1 3 1 | 58 168 | (-) 33124 | -0.005012 |
| 5 6 1 6 | 1 2 1 1 | 1 169 | (-) 33265 | 0.009734 |
| 5 6 1 6 | 2 2 1 1 | 2 169 | (-) 33266 | -0.004626 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.013248 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.016969 |
| 5 6 1 6 | 16 2 1 1 | 16 169 | (+) 33280 | -0.006655 |
| 5 6 1 6 | 16 2 1 1 | 16 169 | (-) 33280 | 0.005992 |
| 6 6 2 6 | 1 1 1 1 | 85 168 | (+) 33151 | 0.007019 |
| 6 6 2 6 | 1 1 1 1 | 85 168 | (-) 33151 | -0.011898 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | 0.005494 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.005685 |
| 6 6 2 6 | 5 1 1 1 | 89 168 | (+) 33155 | 0.004552 |
| 6 6 2 6 | 5 1 1 1 | 89 168 | (-) 33155 | -0.006191 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | (-) 33178 | -0.007055 |
| 7 6 3 6 | 15 1 1 1 | 114 168 | (-) 33180 | -0.008093 |
| 7 6 3 6 | 12 2 1 1 | 111 169 | (+) 33375 | -0.006971 |
| 7 6 3 6 | 12 2 1 1 | 111 169 | (-) 33375 | -0.007947 |
| 7 6 3 6 | 11 3 1 1 | 110 170 | (-) 33572 | 0.009063 |
| 7 6 3 6 | 9 5 1 1 | 108 172 | (-) 33966 | -0.004429 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.019562 |
| 1 6 5 6 | 15 1 1 1 | 129 168 | (-) 33195 | -0.007239 |
| 1 6 5 6 | 12 2 1 1 | 126 169 | (-) 33390 | 0.006595 |
| 1 6 5 6 | 11 3 1 1 | 125 170 | (-) 33587 | -0.004921 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.009253 |
| 2 6 6 6 | 4 1 1 1 | 172 168 | (-) 33238 | -0.006775 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.019295 |
| 5 7 1 7 | 15 1 2 1 | 43 183 | (-) 36079 | 0.005012 |
| 5 7 1 7 | 14 1 3 1 | 70 183 | (+) 36106 | -0.007019 |
| 5 7 1 7 | 14 1 3 1 | 70 183 | (-) 36106 | 0.011898 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.005494 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.005685 |
| 5 7 1 7 | 18 1 3 1 | 74 183 | (+) 36110 | -0.004552 |
| 5 7 1 7 | 18 1 3 1 | 74 183 | (-) 36110 | 0.006191 |
| 5 7 1 7 | 1 2 1 1 | 1 184 | (-) 36235 | -0.009734 |
| 5 7 1 7 | 2 2 1 1 | 2 184 | (-) 36236 | 0.004626 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (+) 36133 | -0.004579 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.019562 |
| 6 7 2 7 | 15 1 1 1 | 99 183 | (+) 36135 | -0.005189 |
| 6 7 2 7 | 15 1 1 1 | 99 183 | (-) 36135 | 0.007239 |
| 6 7 2 7 | 12 2 1 1 | 96 184 | (+) 36330 | -0.006789 |
| 6 7 2 7 | 12 2 1 1 | 96 184 | (-) 36330 | -0.006595 |
| 6 7 2 7 | 11 3 1 1 | 95 185 | (+) 36527 | 0.006616 |
| 6 7 2 7 | 11 3 1 1 | 95 185 | (-) 36527 | 0.004921 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | (-) 36148 | 0.007055 |
| 7 7 3 7 | 15 1 1 1 | 114 183 | (-) 36150 | 0.008093 |
| 7 7 3 7 | 12 2 1 1 | 111 184 | (+) 36345 | 0.006971 |
| 7 7 3 7 | 12 2 1 1 | 111 184 | (-) 36345 | 0.007947 |
| 7 7 3 7 | 11 3 1 1 | 110 185 | (-) 36542 | -0.009063 |
| 7 7 3 7 | 9 5 1 1 | 108 187 | (-) 36936 | 0.004429 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.009253 |
| 1 7 5 7 | 16 1 2 1 | 157 183 | (-) 36193 | 0.006775 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.016969 |
| 3 7 7 7 | 1 1 1 1 | 184 183 | (-) 36220 | -0.005992 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.019295 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.004504 |
| 6 1 1 2 | 1 2 2 1 | 16 47 | (+) 45738 | -0.004530 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.016194 |
| 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | 0.005396 |
| 6 6 1 5 | 2 2 3 2 | 32 97 | (-) 53054 | 0.005078 |
| 5 6 2 5 | 1 2 1 2 | 46 97 | (+) 53068 | -0.005260 |
| 5 6 2 5 | 3 2 1 2 | 48 97 | (-) 53070 | -0.004698 |
| 5 6 2 5 | 28 2 1 2 | 73 97 | (-) 53095 | 0.004605 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004764 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (-) 53133 | -0.004285 |
| 1 6 6 5 | 1 2 1 2 | 112 97 | (+) 53134 | 0.004119 |
| 1 6 6 5 | 1 2 1 2 | 112 97 | (-) 53134 | -0.005261 |
| 1 6 6 5 | 3 2 1 2 | 114 97 | (-) 53136 | -0.005009 |
| 4 6 7 5 | 1 2 1 2 | 139 97 | (-) 53161 | 0.004146 |
| 5 5 2 6 | 1 2 1 1 | 46 112 | (-) 55258 | -0.004745 |
| 5 5 2 6 | 3 2 1 1 | 48 112 | (-) 55260 | 0.004842 |
| 5 5 2 6 | 28 2 1 1 | 73 112 | (-) 55285 | -0.004887 |
| 4 5 7 6 | 1 2 1 1 | 139 112 | (+) 55351 | 0.006686 |
| 4 5 7 6 | 1 2 1 1 | 139 112 | (-) 55351 | -0.004895 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.004504 |
| 7 1 1 3 | 1 2 2 1 | 16 55 | (+) 68222 | 0.004530 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.016194 |
| 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | -0.005396 |
| 7 7 1 5 | 2 2 3 2 | 32 97 | (-) 74370 | -0.005078 |
| 8 7 2 5 | 1 2 1 2 | 46 97 | (-) 74384 | -0.004605 |
| 5 7 3 5 | 1 2 1 2 | 54 97 | (+) 74392 | 0.005260 |
| 5 7 3 5 | 3 2 1 2 | 56 97 | (-) 74394 | -0.004698 |
| 3 7 5 5 | 15 2 2 2 | 111 97 | (-) 74449 | -0.004146 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004764 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (-) 74457 | 0.004285 |
| 1 7 7 5 | 1 2 1 2 | 120 97 | (+) 74458 | -0.004119 |
| 1 7 7 5 | 1 2 1 2 | 120 97 | (-) 74458 | 0.005261 |
| 1 7 7 5 | 3 2 1 2 | 122 97 | (-) 74460 | -0.005009 |
| 8 5 2 7 | 1 2 1 1 | 46 120 | (-) 77742 | 0.004887 |
| 5 5 3 7 | 1 2 1 1 | 54 120 | (-) 77750 | 0.004745 |
| 5 5 3 7 | 3 2 1 1 | 56 120 | (-) 77752 | 0.004842 |
| 3 5 5 7 | 15 2 2 1 | 111 120 | (-) 77807 | 0.004895 |
| 6 7 3 6 | 1 1 1 1 | 40 71 | (+) 88678 | -0.004579 |
| 6 7 3 6 | 2 1 1 1 | 41 71 | (+) 88679 | -0.006789 |
| 6 7 3 6 | 3 1 1 1 | 42 71 | (+) 88680 | 0.006616 |
| 6 7 3 6 | 1 3 1 1 | 40 73 | (+) 88878 | -0.005189 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.013248 |
| 2 7 7 6 | 2 1 1 1 | 87 71 | (+) 88725 | -0.006655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.004071
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0754 %
Double Excitation Contribution (+/-): 0.2577 % / 0.6668 %
||T1||/||T2|| : 10.3517
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 | | 0.870944 |
| 5 1 | 2 3 | 58 | | 0.445186 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.023673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019231
*******************************************************************************
--------------------------
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 0.5677842166 15.4501944674
2 0.7392697906 20.1165543067
3 0.9395028920 25.5651741598
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.598909330147080
@@ 6 2 -198.427423756192184
@@ 6 3 -198.227190654815331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5434 %
Double Excitation Contribution : 3.4566 %
||T1||/||T2|| : 5.2849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.965899 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.048815 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.037739 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.044724 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.042195 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.060129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4202 %
Double Excitation Contribution : 3.5798 %
||T1||/||T2|| : 5.1898
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 | | 0.959303 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.047238 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.061450 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.048230 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.042267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196388
Printed all double excitations greater than 0.037841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8898 %
Double Excitation Contribution : 5.1102 %
||T1||/||T2|| : 4.3091
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 | | 0.889486 |
| 5 2 | 2 1 | 47 | | 0.348462 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.084768 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.061342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194823
Printed all double excitations greater than 0.045212
*******************************************************************************
--------------------------
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 0.5539376272 15.0734096013
2 0.7355996260 20.0166840485
3 0.9032239783 24.5779747022
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.612755919616063
@@ 6 2 -198.431093920762720
@@ 6 3 -198.263469568451683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9343 %
Double Excitation Contribution (+/-): 0.2991 % / 0.7666 %
||T1||/||T2|| : 9.6350
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 | | 0.979033 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.024558 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.021939 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.023055 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.022460 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.026470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8560 %
Double Excitation Contribution (+/-): 0.3066 % / 0.8373 %
||T1||/||T2|| : 9.2960
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 | | 0.973777 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.024109 |
| 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | -0.021525 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.028896 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.024661 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.022302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4986 %
Double Excitation Contribution (+/-): 0.3615 % / 1.1400 %
||T1||/||T2|| : 8.0996
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 | | 0.849145 |
| 5 2 | 2 1 | 47 | | 0.459505 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.041078 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.027953 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.028387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024507
*******************************************************************************
--------------------------
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 0.5677842166 15.4501944674
2 0.7392697906 20.1165543067
3 0.9395028920 25.5651741598
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.598909330147052
@@ 7 2 -198.427423756192184
@@ 7 3 -198.227190654815331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5434 %
Double Excitation Contribution : 3.4566 %
||T1||/||T2|| : 5.2849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.965899 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.048815 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.037739 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.042195 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.044724 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.060129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4202 %
Double Excitation Contribution : 3.5798 %
||T1||/||T2|| : 5.1898
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 | | 0.959303 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.047238 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.048230 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.061450 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.042267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196388
Printed all double excitations greater than 0.037841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8898 %
Double Excitation Contribution : 5.1102 %
||T1||/||T2|| : 4.3091
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 | | 0.889486 |
| 5 3 | 2 1 | 55 | | 0.348462 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.084768 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.061342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194823
Printed all double excitations greater than 0.045212
*******************************************************************************
--------------------------
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 0.5539376272 15.0734096013
2 0.7355996260 20.0166840485
3 0.9032239783 24.5779747022
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.612755919616063
@@ 7 2 -198.431093920762720
@@ 7 3 -198.263469568451683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9343 %
Double Excitation Contribution (+/-): 0.2991 % / 0.7666 %
||T1||/||T2|| : 9.6350
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 | | 0.979033 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.024558 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.021939 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.022460 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.023055 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.026470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8560 %
Double Excitation Contribution (+/-): 0.3066 % / 0.8373 %
||T1||/||T2|| : 9.2960
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 | | 0.973777 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.024109 |
| 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | -0.021525 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.024661 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.028896 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.022302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4986 %
Double Excitation Contribution (+/-): 0.3615 % / 1.1400 %
||T1||/||T2|| : 8.0996
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 | | 0.849145 |
| 5 3 | 2 1 | 55 | | 0.459505 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.041078 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.027953 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.028387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198493
Printed all double excitations greater than 0.024507
*******************************************************************************
--------------------------
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 0.6545332201 17.8107549313
2 0.6580320338 17.9059624949
3 1.2458891101 33.9023672566
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.512160326651127
@@ 8 2 -198.508661512960970
@@ 8 3 -197.920804436737626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6930 %
Double Excitation Contribution : 3.3070 %
||T1||/||T2|| : 5.4073
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 | | 0.692900 |
| 3 6 | 1 1 | 71 | | 0.692900 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.040508 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.040508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196665
Printed all double excitations greater than 0.036370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8315 %
Double Excitation Contribution : 3.1685 %
||T1||/||T2|| : 5.5281
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 | | 0.693228 |
| 3 6 | 1 1 | 71 | | -0.693228 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.040031 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.040031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196806
Printed all double excitations greater than 0.035601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9907 %
Double Excitation Contribution : 5.0093 %
||T1||/||T2|| : 4.3546
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 | | 0.686739 |
| 7 2 | 1 1 | 25 | | 0.686620 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | 0.062282 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | 0.062292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194926
Printed all double excitations greater than 0.044763
*******************************************************************************
--------------------------
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 0.6432490609 17.5036973400
2 0.6587089031 17.9243810459
3 1.2383843351 33.6981519417
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.523444485846170
@@ 8 2 -198.507984643646665
@@ 8 3 -197.928309211700366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9641 %
Double Excitation Contribution (+/-): 0.2801 % / 0.7558 %
||T1||/||T2|| : 9.7741
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 | | 0.699629 |
| 3 6 | 1 1 | 71 | | 0.699630 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.005094 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.005094 |
| 5 4 1 1 | 27 8 2 2 | 55 16 | (-) 3025 | -0.004897 |
| 5 4 1 1 | 14 8 3 2 | 70 16 | (-) 3040 | -0.004897 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.007930 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.007930 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.004701 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.004495 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.004701 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.004495 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006959 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.006959 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.017845 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.017845 |
| 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | 0.004552 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.004997 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | 0.006852 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.006852 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | 0.004997 |
| 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | 0.004552 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006173 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006173 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.007728 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | -0.004778 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.013249 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | -0.006655 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.004163 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.005966 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.006313 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.006572 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007447 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.007970 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.007970 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006313 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.006572 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.004778 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | -0.004163 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.005966 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | 0.004580 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | -0.007728 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008018 |
| 1 6 5 7 | 14 10 1 1 | 128 95 | (-) 18740 | 0.004442 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008018 |
| 3 6 7 7 | 14 2 1 1 | 197 87 | (-) 17225 | 0.004442 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.004504 |
| 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | 0.004530 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.016194 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.005396 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005078 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004698 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005260 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004604 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005009 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.004764 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.004284 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (+) 33936 | -0.004119 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | 0.005260 |
| 1 7 6 5 | 11 2 1 2 | 122 97 | (-) 33938 | -0.004146 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.004842 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.004745 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.004888 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | -0.006686 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | 0.004895 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.004504 |
| 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | 0.004530 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.016194 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005396 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005078 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.005260 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.004604 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.004698 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.004764 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.004284 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (+) 55244 | -0.004119 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | 0.005260 |
| 4 6 6 5 | 3 2 1 2 | 114 97 | (-) 55246 | 0.004146 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005009 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | 0.004745 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.004888 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | 0.004842 |
| 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | -0.004895 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.005012 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.009253 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006775 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.007020 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.011898 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.005494 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.005685 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | -0.004551 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.006191 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.019499 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008609 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | -0.004580 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.014056 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007447 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008080 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.013249 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.016765 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.006655 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.007117 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.007642 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.012562 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007251 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.005494 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.005685 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.004551 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.006191 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.016765 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | -0.007117 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.007642 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | 0.012562 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007251 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.019499 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | -0.008609 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | 0.014056 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008080 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005012 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009253 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007020 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011898 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.004071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8974 %
Double Excitation Contribution (+/-): 0.2981 % / 0.8045 %
||T1||/||T2|| : 9.4706
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 | | 0.700583 |
| 3 6 | 1 1 | 71 | | -0.700583 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.005106 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.005106 |
| 5 4 1 1 | 27 8 2 2 | 55 16 | (-) 3025 | 0.004917 |
| 5 4 1 1 | 14 8 3 2 | 70 16 | (-) 3040 | -0.004917 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.007894 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | -0.007894 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.005007 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.004881 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.005007 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.004881 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006942 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.006942 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.017879 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | 0.017879 |
| 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | -0.004606 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005051 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | 0.007034 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.007034 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | 0.005051 |
| 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | 0.004606 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.006485 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006485 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.010035 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | -0.006074 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.013773 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | -0.007269 |
| 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.004275 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005123 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.005750 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.006687 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.006623 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007521 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008025 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.008025 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006687 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.006623 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.006074 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.005123 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.005750 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | 0.004417 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | -0.010035 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008196 |
| 1 6 5 7 | 14 10 1 1 | 128 95 | (-) 18740 | 0.004436 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008196 |
| 3 6 7 7 | 14 2 1 1 | 197 87 | (-) 17225 | -0.004436 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.004558 |
| 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | -0.004475 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.016184 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005355 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005215 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004808 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005298 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004808 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.004322 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.004671 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.004343 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (+) 33936 | -0.004372 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | 0.005567 |
| 1 7 6 5 | 11 2 1 2 | 122 97 | (-) 33938 | -0.004322 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.004956 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.004275 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.004956 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.008411 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.007104 |
| 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | 0.004651 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.004558 |
| 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | 0.004475 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | -0.016184 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005355 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005215 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.005298 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.004808 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.004808 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | -0.004671 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.004343 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (+) 55244 | 0.004372 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | -0.005567 |
| 4 6 6 5 | 3 2 1 2 | 114 97 | (-) 55246 | -0.004322 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | 0.004322 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | 0.004275 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | -0.004956 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | 0.004956 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.007104 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.005070 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.009315 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006852 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.006907 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.012036 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.005455 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.005617 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | 0.004519 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006176 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.019718 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008657 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | 0.004417 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.016468 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.007521 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008236 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.013773 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.017290 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.007269 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.006911 |
| 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.004275 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.007694 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.012507 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007252 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.005455 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.005617 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | -0.004519 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | 0.006176 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.017290 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | -0.006911 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.007694 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | 0.012507 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007252 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.019718 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | -0.008657 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | 0.016468 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008236 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005070 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009315 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.006907 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.012036 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | 0.006852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.004200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3365 %
Double Excitation Contribution (+/-): 0.4343 % / 1.2292 %
||T1||/||T2|| : 7.6886
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 | | 0.697582 |
| 7 2 | 1 1 | 25 | | 0.697598 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.026198 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.031963 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.026197 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.031962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025795
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 : -199.1666935467877977
Iter. 1: Coupled cluster CC3 energy : -199.1810661993213500
Iter. 2: Coupled cluster CC3 energy : -199.1807334561237042
Iter. 3: Coupled cluster CC3 energy : -199.1809326829439613
Iter. 4: Coupled cluster CC3 energy : -199.1809649016663286
Iter. 5: Coupled cluster CC3 energy : -199.1809564114119837
Iter. 6: Coupled cluster CC3 energy : -199.1809568851840595
Iter. 7: Coupled cluster CC3 energy : -199.1809570159244345
Iter. 8: Coupled cluster CC3 energy : -199.1809569578492756
Iter. 9: Coupled cluster CC3 energy : -199.1809569564672699
CC3 energy converged to within 0.10D-07 is -199.180956956467
Final 2-norm of the CC vector function: 2.93280899D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5537679839
Total RSTAR energy: -199.1666935468
Total CC3 energy: -199.1809569565
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.008755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8257743098 22.4704620160
2 0.8904089013 24.2292587180
3 1.0074239210 27.4133993767
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.355182646618374
@@ 1 2 -198.290548055140846
@@ 1 3 -198.173533035466164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0842 %
Double Excitation Contribution : 3.9158 %
||T1||/||T2|| : 4.9536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.686888 |
| 7 7 | 1 1 | 183 | | -0.686888 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.043038 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.043038 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053723 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0787 %
Double Excitation Contribution : 4.9213 %
||T1||/||T2|| : 4.3955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.665571 |
| 7 7 | 1 1 | 183 | | 0.665571 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053481 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.084061 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.053481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.195017
Printed all double excitations greater than 0.044368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6317 %
Double Excitation Contribution : 4.3683 %
||T1||/||T2|| : 4.6789
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 | | 0.933701 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.048205 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.056425 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.056425 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.062928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041801
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= 1.007424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825771 22.470376
2 0.890404 24.229133
3 1.007421 27.413320
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.173535951198971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0842 %
Double Excitation Contribution : 3.9158 %
||T1||/||T2|| : 4.9536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.686888 |
| 7 7 | 1 1 | 183 | | -0.686888 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.043038 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.043038 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053723 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196045
Printed all double excitations greater than 0.039577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0787 %
Double Excitation Contribution : 4.9213 %
||T1||/||T2|| : 4.3955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.665572 |
| 7 7 | 1 1 | 183 | | 0.665572 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053481 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.084061 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.053481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.195017
Printed all double excitations greater than 0.044368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6317 %
Double Excitation Contribution : 4.3683 %
||T1||/||T2|| : 4.6789
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 | | 0.933702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.048205 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | 0.056425 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | 0.056425 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | 0.062928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041801
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= 0.890404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825631 22.466566
2 0.890209 24.223818
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= 0.890209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825631 22.466554
2 0.890208 24.223801
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.290748607606446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1147 %
Double Excitation Contribution : 3.8853 %
||T1||/||T2|| : 4.9737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.686999 |
| 7 7 | 1 1 | 183 | | -0.686999 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.042828 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.042828 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053338 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196076
Printed all double excitations greater than 0.039422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1309 %
Double Excitation Contribution : 4.8691 %
||T1||/||T2|| : 4.4201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.665842 |
| 7 7 | 1 1 | 183 | | 0.665842 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053033 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | 0.083190 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.053033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.195070
Printed all double excitations greater than 0.044132
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.825631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825559 22.464593
Converged root to diff. 0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.355398311703794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1301 %
Double Excitation Contribution : 3.8699 %
||T1||/||T2|| : 4.9840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.687057 |
| 7 7 | 1 1 | 183 | | -0.687057 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.042713 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.042713 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.053135 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.053135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196092
Printed all double excitations greater than 0.039344
--------------------------
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= 0.963794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7879366911 21.4408480351
2 0.8120931882 22.0981797579
3 0.9638940158 26.2288904009
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.393020265350259
@@ 1 2 -198.368863768287071
@@ 1 3 -198.217062940692074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9087 %
Double Excitation Contribution (+/-): 0.5096 % / 0.5817 %
||T1||/||T2|| : 9.5202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.674052 |
| 7 7 | 1 1 | 183 | | 0.674052 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.035867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7138 %
Double Excitation Contribution (+/-): 0.3365 % / 0.9496 %
||T1||/||T2|| : 8.7608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.691268 |
| 7 7 | 1 1 | 183 | | 0.691268 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.043179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5956 %
Double Excitation Contribution (+/-): 0.4139 % / 0.9905 %
||T1||/||T2|| : 8.3788
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 | | 0.956185 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.029066 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.029066 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.036006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023701
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= 0.963894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787937 21.440857
2 0.812094 22.098189
3 0.963894 26.228899
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.217062619848917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9087 %
Double Excitation Contribution (+/-): 0.5096 % / 0.5817 %
||T1||/||T2|| : 9.5202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.674052 |
| 7 7 | 1 1 | 183 | | 0.674052 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.035867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7138 %
Double Excitation Contribution (+/-): 0.3365 % / 0.9496 %
||T1||/||T2|| : 8.7608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.691268 |
| 7 7 | 1 1 | 183 | | 0.691268 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.043179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5956 %
Double Excitation Contribution (+/-): 0.4139 % / 0.9905 %
||T1||/||T2|| : 8.3788
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 | | 0.956185 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.029066 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.029066 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | -0.036006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023701
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= 0.812094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787692 21.434187
2 0.811877 22.092298
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= 0.811877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787691 21.434169
2 0.811876 22.092279
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.369080606491934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9188 %
Double Excitation Contribution (+/-): 0.5032 % / 0.5780 %
||T1||/||T2|| : 9.5648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.674099 |
| 7 7 | 1 1 | 183 | | 0.674099 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.035463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7263 %
Double Excitation Contribution (+/-): 0.3336 % / 0.9401 %
||T1||/||T2|| : 8.8039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.691323 |
| 7 7 | 1 1 | 183 | | 0.691323 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.042731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022572
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.787691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787659 21.433300
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.393297662554460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9202 %
Double Excitation Contribution (+/-): 0.5024 % / 0.5773 %
||T1||/||T2|| : 9.5714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.674106 |
| 7 7 | 1 1 | 183 | | 0.674106 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | 0.035418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020783
*******************************************************************************
--------------------------
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= 0.992912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5255326876 14.3004718768
2 0.7520252170 20.4636471148
3 0.9904483565 26.9514707695
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.655424268880125
@@ 2 2 -198.428931739487126
@@ 2 3 -198.190508599942206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9744 %
Double Excitation Contribution : 4.0256 %
||T1||/||T2|| : 4.8827
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 | | 0.919516 |
| 5 6 | 2 1 | 112 | | 0.305888 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.046207 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.061412 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.050983 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.040611 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.052200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195933
Printed all double excitations greater than 0.040128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9497 %
Double Excitation Contribution : 4.0503 %
||T1||/||T2|| : 4.8672
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 | | -0.303401 |
| 5 6 | 2 1 | 112 | | 0.909358 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.064053 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.051802 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.055307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9690 %
Double Excitation Contribution : 7.0310 %
||T1||/||T2|| : 3.6363
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 | | 0.942613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.056067 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.065684 |
| 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | 0.054945 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.077296 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.106080 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.062436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192841
Printed all double excitations greater than 0.053032
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= 0.990448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525528 14.300348
2 0.752025 20.463636
3 0.990445 26.951371
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.190512262985948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9744 %
Double Excitation Contribution : 4.0256 %
||T1||/||T2|| : 4.8827
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 | | 0.919520 |
| 5 6 | 2 1 | 112 | | 0.305876 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.046207 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.061413 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.050984 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.040612 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.052200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195933
Printed all double excitations greater than 0.040128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9497 %
Double Excitation Contribution : 4.0503 %
||T1||/||T2|| : 4.8672
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 | | -0.303379 |
| 5 6 | 2 1 | 112 | | 0.909365 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.064052 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.051801 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.055307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9690 %
Double Excitation Contribution : 7.0310 %
||T1||/||T2|| : 3.6363
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 | | 0.942613 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.056067 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.065684 |
| 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | 0.054945 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.077296 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.106080 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.062436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192841
Printed all double excitations greater than 0.053032
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= 0.752025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525287 14.293792
2 0.752127 20.466428
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= 0.752127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525287 14.293797
2 0.752127 20.466429
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.428829517978784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0368 %
Double Excitation Contribution : 3.9632 %
||T1||/||T2|| : 4.9226
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 | | 0.920176 |
| 5 6 | 2 1 | 112 | | 0.305027 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.045813 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.060335 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.049879 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.040039 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.051986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0151 %
Double Excitation Contribution : 3.9849 %
||T1||/||T2|| : 4.9086
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 | | -0.302175 |
| 5 6 | 2 1 | 112 | | 0.910113 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.062614 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.050413 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.055176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039924
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525109 14.288938
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525109 14.288932
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.655848353198280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0873 %
Double Excitation Contribution : 3.9127 %
||T1||/||T2|| : 4.9556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.920686 |
| 5 6 | 2 1 | 112 | | 0.304395 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.045483 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.059470 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.048995 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.039581 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.051802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196048
Printed all double excitations greater than 0.039561
*******************************************************************************
--------------------------
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= 0.967469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4846100701 13.1869108084
2 0.7129185963 19.3995018331
3 0.9655338845 26.2735134985
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.696346886409060
@@ 2 2 -198.468038360213342
@@ 2 3 -198.215423071982144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7757 %
Double Excitation Contribution (+/-): 0.3313 % / 0.8930 %
||T1||/||T2|| : 8.9823
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 | | 0.878643 |
| 5 6 | 2 1 | 112 | | 0.425801 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.028606 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.025844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5955 %
Double Excitation Contribution (+/-): 0.3632 % / 1.0413 %
||T1||/||T2|| : 8.3785
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 | | -0.427273 |
| 5 6 | 2 1 | 112 | | 0.871041 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.026149 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.023939 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.030032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6768 %
Double Excitation Contribution (+/-): 0.6186 % / 1.7046 %
||T1||/||T2|| : 6.4842
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 | | 0.929688 |
| 1 2 | 2 1 | 47 | | -0.203677 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | -0.032316 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.039123 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.047001 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.051857 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.032289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197663
Printed all double excitations greater than 0.030484
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= 0.965534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484605 13.186767
2 0.712914 19.399390
3 0.965526 26.273308
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.215430639851974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7757 %
Double Excitation Contribution (+/-): 0.3313 % / 0.8930 %
||T1||/||T2|| : 8.9822
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 | | 0.878652 |
| 5 6 | 2 1 | 112 | | 0.425784 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.028606 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.025844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5955 %
Double Excitation Contribution (+/-): 0.3632 % / 1.0413 %
||T1||/||T2|| : 8.3786
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 | | -0.427249 |
| 5 6 | 2 1 | 112 | | 0.871052 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.026148 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.023939 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.030031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6769 %
Double Excitation Contribution (+/-): 0.6186 % / 1.7046 %
||T1||/||T2|| : 6.4842
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 | | 0.929689 |
| 1 2 | 2 1 | 47 | | -0.203677 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | -0.032316 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.039123 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.047001 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.051856 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.032289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197663
Printed all double excitations greater than 0.030484
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= 0.712914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484409 13.181447
2 0.712922 19.399600
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.468034748516772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7940 %
Double Excitation Contribution (+/-): 0.3261 % / 0.8799 %
||T1||/||T2|| : 9.0510
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 | | 0.879356 |
| 5 6 | 2 1 | 112 | | 0.424652 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.028102 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.025730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6228 %
Double Excitation Contribution (+/-): 0.3553 % / 1.0219 %
||T1||/||T2|| : 8.4623
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 | | -0.425749 |
| 5 6 | 2 1 | 112 | | 0.871934 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.025441 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.029232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023471
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484278 13.177883
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484278 13.177875
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 -198.696678931099882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8083 %
Double Excitation Contribution (+/-): 0.3221 % / 0.8696 %
||T1||/||T2|| : 9.1055
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 | | 0.879884 |
| 5 6 | 2 1 | 112 | | 0.423807 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.027706 |
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | -0.025641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021833
*******************************************************************************
--------------------------
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= 0.992912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5255326876 14.3004718768
2 0.7520252170 20.4636471148
3 0.9904483565 26.9514707695
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.655424268880154
@@ 3 2 -198.428931739487126
@@ 3 3 -198.190508599942177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9744 %
Double Excitation Contribution : 4.0256 %
||T1||/||T2|| : 4.8827
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 | | 0.919516 |
| 5 7 | 2 1 | 120 | | 0.305888 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.046207 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.050983 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.061412 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.040611 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.052200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195933
Printed all double excitations greater than 0.040128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9497 %
Double Excitation Contribution : 4.0503 %
||T1||/||T2|| : 4.8672
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 | | -0.303401 |
| 5 7 | 2 1 | 120 | | 0.909358 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.051802 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.064053 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.055307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9690 %
Double Excitation Contribution : 7.0310 %
||T1||/||T2|| : 3.6363
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 | | 0.942613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.056067 |
| 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | 0.054945 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.065684 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.062436 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.077296 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.106080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192841
Printed all double excitations greater than 0.053032
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= 0.990448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525528 14.300348
2 0.752025 20.463636
3 0.990445 26.951371
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.190512262985919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9744 %
Double Excitation Contribution : 4.0256 %
||T1||/||T2|| : 4.8827
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 | | 0.919520 |
| 5 7 | 2 1 | 120 | | 0.305876 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.046207 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.050984 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.061413 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.040612 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.052200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195933
Printed all double excitations greater than 0.040128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9497 %
Double Excitation Contribution : 4.0503 %
||T1||/||T2|| : 4.8672
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 | | -0.303379 |
| 5 7 | 2 1 | 120 | | 0.909365 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.051801 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.064052 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.055307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9690 %
Double Excitation Contribution : 7.0310 %
||T1||/||T2|| : 3.6363
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 | | 0.942613 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.056067 |
| 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | 0.054945 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.065684 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.062436 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.077296 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.106080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192841
Printed all double excitations greater than 0.053032
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= 0.752025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525287 14.293792
2 0.752127 20.466428
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= 0.752127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525287 14.293797
2 0.752127 20.466429
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.428829517978812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0368 %
Double Excitation Contribution : 3.9632 %
||T1||/||T2|| : 4.9226
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 | | 0.920176 |
| 5 7 | 2 1 | 120 | | 0.305027 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.045813 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.049879 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.060335 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.040039 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.051986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0151 %
Double Excitation Contribution : 3.9849 %
||T1||/||T2|| : 4.9086
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 | | -0.302175 |
| 5 7 | 2 1 | 120 | | 0.910113 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.050413 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.062614 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.055176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039924
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525109 14.288938
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525109 14.288932
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.655848353198280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0873 %
Double Excitation Contribution : 3.9127 %
||T1||/||T2|| : 4.9556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.920686 |
| 5 7 | 2 1 | 120 | | 0.304395 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.045483 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.048995 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.059470 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.039581 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.051802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196048
Printed all double excitations greater than 0.039561
*******************************************************************************
--------------------------
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= 0.967469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4846100701 13.1869108084
2 0.7129185963 19.3995018331
3 0.9655338845 26.2735134985
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.696346886409060
@@ 3 2 -198.468038360213342
@@ 3 3 -198.215423071982144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7757 %
Double Excitation Contribution (+/-): 0.3313 % / 0.8930 %
||T1||/||T2|| : 8.9823
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 | | 0.878643 |
| 5 7 | 2 1 | 120 | | 0.425801 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.028606 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.025844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5955 %
Double Excitation Contribution (+/-): 0.3632 % / 1.0413 %
||T1||/||T2|| : 8.3785
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 | | -0.427273 |
| 5 7 | 2 1 | 120 | | 0.871041 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.030032 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.026149 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.023939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6768 %
Double Excitation Contribution (+/-): 0.6186 % / 1.7046 %
||T1||/||T2|| : 6.4842
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 | | 0.929688 |
| 1 3 | 2 1 | 55 | | -0.203677 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | -0.032316 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.039123 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.032289 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.047001 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.051857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197663
Printed all double excitations greater than 0.030484
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= 0.965534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484605 13.186767
2 0.712914 19.399390
3 0.965526 26.273308
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.215430639851945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7757 %
Double Excitation Contribution (+/-): 0.3313 % / 0.8930 %
||T1||/||T2|| : 8.9822
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 | | 0.878652 |
| 5 7 | 2 1 | 120 | | 0.425784 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.028606 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.025844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5955 %
Double Excitation Contribution (+/-): 0.3632 % / 1.0413 %
||T1||/||T2|| : 8.3786
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 | | -0.427249 |
| 5 7 | 2 1 | 120 | | 0.871052 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.030031 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.026148 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.023939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6769 %
Double Excitation Contribution (+/-): 0.6186 % / 1.7046 %
||T1||/||T2|| : 6.4842
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 | | 0.929689 |
| 1 3 | 2 1 | 55 | | -0.203677 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | -0.032316 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.039123 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.032289 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.047001 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.051856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197663
Printed all double excitations greater than 0.030484
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= 0.712914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484409 13.181447
2 0.712922 19.399600
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.468034748516772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7940 %
Double Excitation Contribution (+/-): 0.3261 % / 0.8799 %
||T1||/||T2|| : 9.0510
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 | | 0.879356 |
| 5 7 | 2 1 | 120 | | 0.424652 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.028102 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.025730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6228 %
Double Excitation Contribution (+/-): 0.3553 % / 1.0219 %
||T1||/||T2|| : 8.4623
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 | | -0.425749 |
| 5 7 | 2 1 | 120 | | 0.871934 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.029232 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.025441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023471
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484278 13.177883
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484278 13.177875
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 -198.696678931099882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8083 %
Double Excitation Contribution (+/-): 0.3221 % / 0.8696 %
||T1||/||T2|| : 9.1055
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 | | 0.879884 |
| 5 7 | 2 1 | 120 | | 0.423807 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.027706 |
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | -0.025641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021833
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.073972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8258602416 22.4728003372
2 0.8267978084 22.4983128279
3 1.0717056330 29.1625937390
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.355096714892710
@@ 4 2 -198.354159148081493
@@ 4 3 -198.109251323488536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4163 %
Double Excitation Contribution : 4.5837 %
||T1||/||T2|| : 4.5625
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 | | 0.684491 |
| 7 6 | 1 1 | 71 | | 0.684492 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.055785 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.051744 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.051744 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.055785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8690 %
Double Excitation Contribution : 4.1310 %
||T1||/||T2|| : 4.8174
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 | | -0.685313 |
| 7 6 | 1 1 | 71 | | 0.685316 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.049290 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.049290 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.049290 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.049290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0808 %
Double Excitation Contribution : 7.9192 %
||T1||/||T2|| : 3.4099
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 | | 0.673507 |
| 3 2 | 1 1 | 25 | | 0.673514 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.074978 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.066346 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.057350 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.066345 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.074977 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.057350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191917
Printed all double excitations greater than 0.056282
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= 1.071706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825856 22.472679
2 0.826793 22.498181
3 1.071703 29.162534
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.109253500765789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4163 %
Double Excitation Contribution : 4.5837 %
||T1||/||T2|| : 4.5625
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 | | 0.684492 |
| 7 6 | 1 1 | 71 | | 0.684492 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.055785 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.051744 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.051744 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.055785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8690 %
Double Excitation Contribution : 4.1310 %
||T1||/||T2|| : 4.8174
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 | | -0.685313 |
| 7 6 | 1 1 | 71 | | 0.685316 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.049290 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.049290 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.049290 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.049290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0808 %
Double Excitation Contribution : 7.9192 %
||T1||/||T2|| : 3.4099
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 | | 0.673507 |
| 3 2 | 1 1 | 25 | | 0.673515 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | 0.074978 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.066346 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.057350 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.066345 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | 0.074977 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.057350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191917
Printed all double excitations greater than 0.056282
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= 0.826793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825559 22.464609
2 0.826456 22.489016
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= 0.826456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825559 22.464594
2 0.826456 22.488999
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.354501437318959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4975 %
Double Excitation Contribution : 4.5025 %
||T1||/||T2|| : 4.6054
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 | | 0.684792 |
| 7 6 | 1 1 | 71 | | 0.684792 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.054999 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.050939 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.050939 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.054999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195446
Printed all double excitations greater than 0.042438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9377 %
Double Excitation Contribution : 4.0623 %
||T1||/||T2|| : 4.8597
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 | | -0.685572 |
| 7 6 | 1 1 | 71 | | 0.685572 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.048496 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.048496 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.048496 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.048496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195896
Printed all double excitations greater than 0.040310
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.825559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825557 22.464552
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.355399818406710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4975 %
Double Excitation Contribution : 4.5025 %
||T1||/||T2|| : 4.6054
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 | | 0.684792 |
| 7 6 | 1 1 | 71 | | 0.684792 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.054999 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.050939 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.050939 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.054999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195446
Printed all double excitations greater than 0.042438
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.066989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8122542915 22.1025636020
2 0.8265105511 22.4904961593
3 1.0510234973 28.5998041981
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.368702664974933
@@ 4 2 -198.354446405376194
@@ 4 3 -198.129933459190539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7046 %
Double Excitation Contribution (+/-): 0.3387 % / 0.9567 %
||T1||/||T2|| : 8.7290
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 | | 0.691234 |
| 7 6 | 1 1 | 71 | | 0.691234 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.023402 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.023402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5201 %
Double Excitation Contribution (+/-): 0.3575 % / 1.1224 %
||T1||/||T2|| : 8.1591
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 | | -0.694832 |
| 7 6 | 1 1 | 71 | | 0.694832 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.026923 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8929 %
Double Excitation Contribution (+/-): 2.8028 % / 94.3043 %
||T1||/||T2|| : 0.1726
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 | | 0.111079 |
| 3 2 | 1 1 | 25 | | -0.111079 |
| 6 7 | 1 1 | 86 | | -0.042379 |
| 7 6 | 1 1 | 71 | | 0.042379 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.660114 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.442533 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.442533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.034017
Printed all double excitations greater than 0.197086
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= 1.051023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.812230 22.101909
2 0.826490 22.489933
3 1.051758 28.619797
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= 1.051758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.812233 22.101982
2 0.826493 22.490007
3 1.051725 28.618902
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.129231620688842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7060 %
Double Excitation Contribution (+/-): 0.3383 % / 0.9557 %
||T1||/||T2|| : 8.7338
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 | | 0.691241 |
| 7 6 | 1 1 | 71 | | 0.691241 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.023380 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.023380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5219 %
Double Excitation Contribution (+/-): 0.3571 % / 1.1210 %
||T1||/||T2|| : 8.1642
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 | | -0.694838 |
| 7 6 | 1 1 | 71 | | 0.694838 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.026899 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0174 %
Double Excitation Contribution (+/-): 2.8025 % / 94.1801 %
||T1||/||T2|| : 0.1764
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 | | 0.113977 |
| 3 2 | 1 1 | 25 | | -0.113977 |
| 6 7 | 1 1 | 86 | | -0.041991 |
| 7 6 | 1 1 | 71 | | 0.041991 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.658966 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.442670 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.442670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.034741
Printed all double excitations greater than 0.196959
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= 0.826493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811895 22.092790
2 0.826194 22.481894
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= 0.826194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811894 22.092765
2 0.826193 22.481868
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.354763502037997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7251 %
Double Excitation Contribution (+/-): 0.3339 % / 0.9410 %
||T1||/||T2|| : 8.7998
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 | | 0.691323 |
| 7 6 | 1 1 | 71 | | 0.691323 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.023020 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.023020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5468 %
Double Excitation Contribution (+/-): 0.3521 % / 1.1011 %
||T1||/||T2|| : 8.2348
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 | | -0.694931 |
| 7 6 | 1 1 | 71 | | 0.694931 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.026532 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024110
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.811894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811880 22.092380
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.369076895053581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7262 %
Double Excitation Contribution (+/-): 0.3336 % / 0.9402 %
||T1||/||T2|| : 8.8038
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 | | 0.691327 |
| 7 6 | 1 1 | 71 | | 0.691327 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | -0.023003 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.023003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022572
*******************************************************************************
--------------------------
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= 0.940528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6561678022 17.8552341720
2 0.6835088767 18.5992226554
3 0.9399677810 25.5778244339
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.524789154262720
@@ 5 2 -198.497448079744885
@@ 5 3 -198.240989175462687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7543 %
Double Excitation Contribution : 4.2457 %
||T1||/||T2|| : 4.7490
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 | | 0.689468 |
| 3 7 | 1 1 | 184 | | -0.689468 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.061156 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.053963 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.061156 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.053963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3523 %
Double Excitation Contribution : 4.6477 %
||T1||/||T2|| : 4.5295
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 | | 0.683272 |
| 3 7 | 1 1 | 184 | | 0.683272 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.061034 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.046809 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.052540 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.046809 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.061034 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.052540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5118 %
Double Excitation Contribution : 4.4882 %
||T1||/||T2|| : 4.6131
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 | | 0.942958 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.077301 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.049143 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.049143 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.063266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042371
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= 0.939968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656167 17.855201
2 0.683507 18.599180
3 0.939967 25.577799
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.240990114836677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7543 %
Double Excitation Contribution : 4.2457 %
||T1||/||T2|| : 4.7490
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 | | 0.689468 |
| 3 7 | 1 1 | 184 | | -0.689468 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.061156 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.053963 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.061156 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.053963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3523 %
Double Excitation Contribution : 4.6477 %
||T1||/||T2|| : 4.5295
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 | | 0.683272 |
| 3 7 | 1 1 | 184 | | 0.683272 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.061034 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.046809 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.052540 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.046809 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.061034 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.052540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5118 %
Double Excitation Contribution : 4.4882 %
||T1||/||T2|| : 4.6131
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 | | 0.942958 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | 0.077301 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | 0.049143 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | 0.049143 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.063266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042371
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= 0.683507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655817 17.845678
2 0.683061 18.587028
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= 0.683061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655816 17.845656
2 0.683060 18.587000
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.497897264300576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8264 %
Double Excitation Contribution : 4.1736 %
||T1||/||T2|| : 4.7917
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 | | 0.689732 |
| 3 7 | 1 1 | 184 | | -0.689732 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.060435 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.053225 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.060435 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.053225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4421 %
Double Excitation Contribution : 4.5579 %
||T1||/||T2|| : 4.5760
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 | | 0.683623 |
| 3 7 | 1 1 | 184 | | 0.683623 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.060230 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.046013 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.051722 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.046013 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.060230 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.051722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195389
Printed all double excitations greater than 0.042699
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655782 17.844732
Converged root to diff. 0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.525175118496776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8334 %
Double Excitation Contribution : 4.1666 %
||T1||/||T2|| : 4.7959
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 | | 0.689758 |
| 3 7 | 1 1 | 184 | | -0.689758 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.060360 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | 0.053156 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.060360 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.053156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195789
Printed all double excitations greater than 0.040824
*******************************************************************************
--------------------------
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= 0.883322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6248272812 17.0024152147
2 0.6453069435 17.5596951727
3 0.8836394007 24.0450512365
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.556129675226259
@@ 5 2 -198.535650012975339
@@ 5 3 -198.297317555730956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7835 %
Double Excitation Contribution (+/-): 0.4191 % / 0.7974 %
||T1||/||T2|| : 9.0112
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 | | 0.694273 |
| 3 7 | 1 1 | 184 | | 0.694273 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.023677 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6573 %
Double Excitation Contribution (+/-): 0.3646 % / 0.9781 %
||T1||/||T2|| : 8.5717
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 | | -0.698490 |
| 3 7 | 1 1 | 184 | | 0.698490 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.023847 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.024269 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.023847 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.024269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8365 %
Double Excitation Contribution (+/-): 0.3305 % / 0.8329 %
||T1||/||T2|| : 9.2169
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 | | 0.869012 |
| 5 1 | 2 3 | 58 | | 0.446142 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.026150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021573
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= 0.883639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624828 17.002447
2 0.645308 17.559727
3 0.883640 24.045067
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.297316976754473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7835 %
Double Excitation Contribution (+/-): 0.4191 % / 0.7974 %
||T1||/||T2|| : 9.0112
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 | | 0.694273 |
| 3 7 | 1 1 | 184 | | 0.694273 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.023677 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6573 %
Double Excitation Contribution (+/-): 0.3646 % / 0.9781 %
||T1||/||T2|| : 8.5717
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 | | -0.698490 |
| 3 7 | 1 1 | 184 | | 0.698490 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.023847 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.024269 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.023847 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.024269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8365 %
Double Excitation Contribution (+/-): 0.3305 % / 0.8329 %
||T1||/||T2|| : 9.2169
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 | | 0.869012 |
| 5 1 | 2 3 | 58 | | 0.446142 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.026150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021573
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= 0.645308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624433 16.991686
2 0.644952 17.550033
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= 0.644952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624432 16.991655
2 0.644951 17.550002
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.536006224108775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8025 %
Double Excitation Contribution (+/-): 0.4119 % / 0.7855 %
||T1||/||T2|| : 9.0835
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 | | 0.694341 |
| 3 7 | 1 1 | 184 | | 0.694341 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.023301 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6787 %
Double Excitation Contribution (+/-): 0.3588 % / 0.9625 %
||T1||/||T2|| : 8.6419
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 | | -0.698569 |
| 3 7 | 1 1 | 184 | | 0.698569 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | -0.023524 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.023874 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | 0.023524 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022990
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624407 16.990978
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.556549990179747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8040 %
Double Excitation Contribution (+/-): 0.4114 % / 0.7846 %
||T1||/||T2|| : 9.0891
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 | | 0.694347 |
| 3 7 | 1 1 | 184 | | 0.694347 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.023276 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.023276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021872
*******************************************************************************
--------------------------
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= 0.939503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5686347101 15.4733375726
2 0.7403537424 20.1460501357
3 0.9363136215 25.4783896958
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.612322246331388
@@ 6 2 -198.440603214066726
@@ 6 3 -198.244643334961665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5250 %
Double Excitation Contribution : 4.4750 %
||T1||/||T2|| : 4.6202
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 | | 0.961060 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.054302 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.044648 |
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.043557 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.057967 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.050266 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.044032 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.074517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2777 %
Double Excitation Contribution : 4.7223 %
||T1||/||T2|| : 4.4918
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 | | 0.953859 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.052064 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.075801 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.062083 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.050742 |
| 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.043982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4194 %
Double Excitation Contribution : 7.5806 %
||T1||/||T2|| : 3.4916
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 | | 0.876114 |
| 5 2 | 2 1 | 47 | | 0.347141 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.100872 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.096190 |
| 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | -0.055366 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.067081 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | 0.056259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192270
Printed all double excitations greater than 0.055066
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= 0.936314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568628 15.473144
2 0.740346 20.145852
3 0.936312 25.478346
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.244644948319575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5250 %
Double Excitation Contribution : 4.4750 %
||T1||/||T2|| : 4.6202
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 | | 0.961060 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.054302 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.044648 |
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.043557 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.057967 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.050266 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.044032 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.074517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2777 %
Double Excitation Contribution : 4.7223 %
||T1||/||T2|| : 4.4918
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 | | 0.953859 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.052064 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.075801 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.062083 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.050742 |
| 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.043982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4193 %
Double Excitation Contribution : 7.5807 %
||T1||/||T2|| : 3.4916
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 | | 0.876115 |
| 5 2 | 2 1 | 47 | | 0.347141 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.100871 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.096190 |
| 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | -0.055366 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.067082 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | 0.056260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192270
Printed all double excitations greater than 0.055066
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= 0.740346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568360 15.465860
2 0.740085 20.138736
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= 0.740085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568359 15.465845
2 0.740083 20.138694
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.440873536957042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5870 %
Double Excitation Contribution : 4.4130 %
||T1||/||T2|| : 4.6540
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 | | 0.961360 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.054091 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.044227 |
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.043062 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.057020 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.049747 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.043480 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.073539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195537
Printed all double excitations greater than 0.042014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3475 %
Double Excitation Contribution : 4.6525 %
||T1||/||T2|| : 4.5270
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 | | 0.954196 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | 0.051885 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | 0.074853 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | 0.061133 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.050210 |
| 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | -0.043442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043139
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568161 15.460436
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568160 15.460427
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.612796707609334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6343 %
Double Excitation Contribution : 4.3657 %
||T1||/||T2|| : 4.6804
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 | | 0.961598 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | 0.053922 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.043903 |
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.042684 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | 0.056301 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.049353 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | -0.043062 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | 0.072794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195586
Printed all double excitations greater than 0.041788
*******************************************************************************
--------------------------
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= 0.903224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5556248800 15.1193220866
2 0.7373332444 20.0638582051
3 0.9005097975 24.5041180833
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.625332076454214
@@ 6 2 -198.443623712032775
@@ 6 3 -198.280447159014301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6100 %
Double Excitation Contribution (+/-): 0.3925 % / 0.9976 %
||T1||/||T2|| : 8.4226
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 | | 0.977593 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.027339 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.024718 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.029630 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.027075 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.033194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4853 %
Double Excitation Contribution (+/-): 0.4100 % / 1.1047 %
||T1||/||T2|| : 8.0634
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 | | 0.972191 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.026633 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.036074 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.026681 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.031582 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.026714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7816 %
Double Excitation Contribution (+/-): 0.5114 % / 1.7070 %
||T1||/||T2|| : 6.6392
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 | | 0.844431 |
| 5 2 | 2 1 | 47 | | 0.461207 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.049493 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.032085 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.044029 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.033546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029788
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= 0.900510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555614 15.119031
2 0.737322 20.063556
3 0.900503 24.503936
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.280453847514025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6100 %
Double Excitation Contribution (+/-): 0.3925 % / 0.9976 %
||T1||/||T2|| : 8.4226
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 | | 0.977593 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.027339 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.024718 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.029630 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.027075 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.033194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4853 %
Double Excitation Contribution (+/-): 0.4100 % / 1.1047 %
||T1||/||T2|| : 8.0634
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 | | 0.972191 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.026633 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.036074 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.026681 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.031582 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.026714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7816 %
Double Excitation Contribution (+/-): 0.5114 % / 1.7070 %
||T1||/||T2|| : 6.6392
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 | | 0.844432 |
| 5 2 | 2 1 | 47 | | 0.461207 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.049493 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | -0.032084 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.044029 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.033546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029788
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= 0.737322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555359 15.112075
2 0.737081 20.056988
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= 0.737081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555358 15.112052
2 0.737080 20.056964
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.443877074873370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6263 %
Double Excitation Contribution (+/-): 0.3879 % / 0.9858 %
||T1||/||T2|| : 8.4732
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 | | 0.977668 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.027250 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.024625 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.029244 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.026831 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.032803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5044 %
Double Excitation Contribution (+/-): 0.4046 % / 1.0910 %
||T1||/||T2|| : 8.1155
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 | | 0.972276 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | 0.026554 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | -0.035673 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | 0.026294 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | -0.031189 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.026483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.024459
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555108 15.105270
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555108 15.105248
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.625849287890389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6423 %
Double Excitation Contribution (+/-): 0.3834 % / 0.9743 %
||T1||/||T2|| : 8.5238
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 | | 0.977745 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | 0.027159 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | -0.024529 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | -0.028870 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.026592 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | -0.032424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023304
*******************************************************************************
--------------------------
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= 0.939503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5686347101 15.4733375726
2 0.7403537424 20.1460501357
3 0.9363136215 25.4783896958
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.612322246331388
@@ 7 2 -198.440603214066726
@@ 7 3 -198.244643334961637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5250 %
Double Excitation Contribution : 4.4750 %
||T1||/||T2|| : 4.6202
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 | | 0.961060 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.054302 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.044648 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.044032 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.050266 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.057967 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.043557 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.074517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2777 %
Double Excitation Contribution : 4.7223 %
||T1||/||T2|| : 4.4918
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 | | 0.953859 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.052064 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.062083 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.075801 |
| 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.043982 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.050742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4194 %
Double Excitation Contribution : 7.5806 %
||T1||/||T2|| : 3.4916
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 | | 0.876114 |
| 5 3 | 2 1 | 55 | | 0.347141 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.100872 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.067081 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.096190 |
| 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | -0.055366 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | 0.056259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192270
Printed all double excitations greater than 0.055066
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= 0.936314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568628 15.473144
2 0.740346 20.145852
3 0.936312 25.478346
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.244644948319547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5250 %
Double Excitation Contribution : 4.4750 %
||T1||/||T2|| : 4.6202
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 | | 0.961060 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.054302 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.044648 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.044032 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.050266 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.057967 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.043557 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.074517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195474
Printed all double excitations greater than 0.042308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2777 %
Double Excitation Contribution : 4.7223 %
||T1||/||T2|| : 4.4918
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 | | 0.953859 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.052064 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.062083 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.075801 |
| 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.043982 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.050742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4193 %
Double Excitation Contribution : 7.5807 %
||T1||/||T2|| : 3.4916
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 | | 0.876115 |
| 5 3 | 2 1 | 55 | | 0.347141 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.100871 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.067082 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.096190 |
| 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | -0.055366 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | 0.056260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.192270
Printed all double excitations greater than 0.055066
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= 0.740346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568360 15.465860
2 0.740085 20.138736
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= 0.740085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568359 15.465845
2 0.740083 20.138694
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.440873536957042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5870 %
Double Excitation Contribution : 4.4130 %
||T1||/||T2|| : 4.6540
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 | | 0.961360 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.054091 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.044227 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.043480 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.049747 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.057020 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.043062 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.073539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195537
Printed all double excitations greater than 0.042014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3475 %
Double Excitation Contribution : 4.6525 %
||T1||/||T2|| : 4.5270
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 | | 0.954196 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | 0.051885 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | 0.061133 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | 0.074853 |
| 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | -0.043442 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.050210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043139
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568161 15.460436
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568160 15.460427
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.612796707609334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6343 %
Double Excitation Contribution : 4.3657 %
||T1||/||T2|| : 4.6804
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 | | 0.961598 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | 0.053922 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.043903 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | -0.043062 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.049353 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | 0.056301 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.042684 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | 0.072794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195586
Printed all double excitations greater than 0.041788
*******************************************************************************
--------------------------
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= 0.903224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5556248800 15.1193220866
2 0.7373332444 20.0638582051
3 0.9005097975 24.5041180833
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.625332076454214
@@ 7 2 -198.443623712032803
@@ 7 3 -198.280447159014273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6100 %
Double Excitation Contribution (+/-): 0.3925 % / 0.9976 %
||T1||/||T2|| : 8.4226
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 | | 0.977593 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.027339 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.024718 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.027075 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.029630 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.033194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4853 %
Double Excitation Contribution (+/-): 0.4100 % / 1.1047 %
||T1||/||T2|| : 8.0634
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 | | 0.972191 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.026633 |
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.026681 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.031582 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.036074 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.026714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7816 %
Double Excitation Contribution (+/-): 0.5114 % / 1.7070 %
||T1||/||T2|| : 6.6392
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 | | 0.844431 |
| 5 3 | 2 1 | 55 | | 0.461207 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.049493 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.032085 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.033546 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.044029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029788
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= 0.900510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555614 15.119031
2 0.737322 20.063556
3 0.900503 24.503936
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.280453847513996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6100 %
Double Excitation Contribution (+/-): 0.3925 % / 0.9976 %
||T1||/||T2|| : 8.4226
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 | | 0.977593 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.027339 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.024718 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.027075 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.029630 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.033194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4853 %
Double Excitation Contribution (+/-): 0.4100 % / 1.1047 %
||T1||/||T2|| : 8.0634
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 | | 0.972191 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.026633 |
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.026681 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.031582 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.036074 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.026714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7816 %
Double Excitation Contribution (+/-): 0.5114 % / 1.7070 %
||T1||/||T2|| : 6.6392
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 | | 0.844432 |
| 5 3 | 2 1 | 55 | | 0.461207 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.049493 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | -0.032084 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.033546 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.044029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029788
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= 0.737322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555359 15.112075
2 0.737081 20.056988
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= 0.737081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555358 15.112052
2 0.737080 20.056964
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.443877074873399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6263 %
Double Excitation Contribution (+/-): 0.3879 % / 0.9858 %
||T1||/||T2|| : 8.4732
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 | | 0.977668 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.027250 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.024625 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.026831 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.029244 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.032803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5044 %
Double Excitation Contribution (+/-): 0.4046 % / 1.0910 %
||T1||/||T2|| : 8.1155
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 | | 0.972276 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | 0.026554 |
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | -0.026294 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | -0.031189 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | -0.035673 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.026483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.024459
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555108 15.105270
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555108 15.105248
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.625849287890389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6423 %
Double Excitation Contribution (+/-): 0.3834 % / 0.9743 %
||T1||/||T2|| : 8.5238
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 | | 0.977745 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | 0.027159 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | -0.024529 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.026592 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | -0.028870 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | -0.032424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023304
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.245889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6567031148 17.8698007679
2 0.6603167866 17.9681337802
3 1.1455812915 31.1728526663
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.524253841695582
@@ 8 2 -198.520640169875008
@@ 8 3 -198.035375664983718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6496 %
Double Excitation Contribution : 4.3504 %
||T1||/||T2|| : 4.6890
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 | | 0.689084 |
| 3 6 | 1 1 | 71 | | 0.689084 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.051048 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.044942 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.044942 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.051048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195601
Printed all double excitations greater than 0.041715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8047 %
Double Excitation Contribution : 4.1953 %
||T1||/||T2|| : 4.7787
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 | | 0.689479 |
| 3 6 | 1 1 | 71 | | -0.689479 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.050688 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.043714 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.043714 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.050688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0582 %
Double Excitation Contribution : 99.9418 %
||T1||/||T2|| : 0.0241
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 | | 0.010564 |
| 2 7 | 2 1 | 87 | | 0.006473 |
| 2 7 | 3 1 | 88 | | -0.007873 |
| 3 6 | 1 1 | 71 | | 0.010564 |
| 3 6 | 2 1 | 72 | | 0.006473 |
| 3 6 | 3 1 | 73 | | -0.007873 |
| 6 3 | 1 1 | 40 | | 0.008198 |
| 7 2 | 1 1 | 25 | | 0.008199 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.503461 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.417183 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.503452 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.417178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.004825
Printed all double excitations greater than 0.199942
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= 1.145581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656510 17.864549
2 0.660115 17.962647
3 1.150727 31.312873
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= 1.150727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656523 17.864903
2 0.660125 17.962903
3 1.150472 31.305928
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= 1.150472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656522 17.864885
2 0.660124 17.962885
3 1.150484 31.306273
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.030472570086886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6867 %
Double Excitation Contribution : 4.3133 %
||T1||/||T2|| : 4.7100
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 | | 0.689220 |
| 3 6 | 1 1 | 71 | | 0.689220 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.050629 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.044528 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.044528 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.050629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8393 %
Double Excitation Contribution : 4.1607 %
||T1||/||T2|| : 4.7994
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 | | 0.689605 |
| 3 6 | 1 1 | 71 | | -0.689605 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.050287 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.043315 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.043315 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.050287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0605 %
Double Excitation Contribution : 99.9395 %
||T1||/||T2|| : 0.0246
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 | | 0.010649 |
| 2 7 | 2 1 | 87 | | 0.006492 |
| 2 7 | 3 1 | 88 | | -0.007949 |
| 3 6 | 1 1 | 71 | | 0.010649 |
| 3 6 | 2 1 | 72 | | 0.006492 |
| 3 6 | 3 1 | 73 | | -0.007949 |
| 6 3 | 1 1 | 40 | | 0.008666 |
| 7 2 | 1 1 | 25 | | 0.008666 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.499782 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.421208 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.499775 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.421205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.004918
Printed all double excitations greater than 0.199940
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= 0.660124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655788 17.844901
2 0.659361 17.942131
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= 0.659361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655787 17.844862
2 0.659360 17.942091
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.521597234582060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8324 %
Double Excitation Contribution : 4.1676 %
||T1||/||T2|| : 4.7953
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 | | 0.689753 |
| 3 6 | 1 1 | 71 | | 0.689753 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.048992 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.042915 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.042915 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.048992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9839 %
Double Excitation Contribution : 4.0161 %
||T1||/||T2|| : 4.8888
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 | | 0.690132 |
| 3 6 | 1 1 | 71 | | -0.690132 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.048631 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.041678 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.041678 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.048631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195943
Printed all double excitations greater than 0.040080
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655780 17.844683
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.525176889920942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8324 %
Double Excitation Contribution : 4.1676 %
||T1||/||T2|| : 4.7953
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 | | 0.689753 |
| 3 6 | 1 1 | 71 | | 0.689753 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.048992 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.042915 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.042915 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.048992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040829
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.238384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6459836536 17.5781093916
2 0.6610825826 17.9889721506
3 1.0803510482 29.3978474550
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.534973302863648
@@ 8 2 -198.519874373832607
@@ 8 3 -198.100605908239515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6175 %
Double Excitation Contribution (+/-): 0.3754 % / 1.0071 %
||T1||/||T2|| : 8.4460
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 | | 0.698342 |
| 3 6 | 1 1 | 71 | | 0.698342 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.024816 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.024816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5184 %
Double Excitation Contribution (+/-): 0.4070 % / 1.0746 %
||T1||/||T2|| : 8.1544
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 | | 0.699180 |
| 3 6 | 1 1 | 71 | | -0.699180 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.025145 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.025145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0307 %
Double Excitation Contribution (+/-): 31.0111 % / 68.9582 %
||T1||/||T2|| : 0.0175
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 | | -0.006074 |
| 2 7 | 3 1 | 88 | | 0.006504 |
| 3 6 | 1 1 | 71 | | 0.006074 |
| 3 6 | 3 1 | 73 | | -0.006504 |
| 6 3 | 1 1 | 40 | | -0.006432 |
| 7 2 | 1 1 | 25 | | 0.006432 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.405404 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.408871 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | 0.331863 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.361519 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.408872 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.361519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.003505
Printed all double excitations greater than 0.199969
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= 1.080351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645654 17.569135
2 0.660775 17.980593
3 1.088871 29.629680
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= 1.088871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645690 17.570118
2 0.660811 17.981593
3 1.088435 29.617834
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= 1.088435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645688 17.570068
2 0.660810 17.981542
3 1.088458 29.618440
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.092499274548885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6365 %
Double Excitation Contribution (+/-): 0.3702 % / 0.9933 %
||T1||/||T2|| : 8.5053
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 | | 0.698413 |
| 3 6 | 1 1 | 71 | | 0.698413 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.024491 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.024491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5392 %
Double Excitation Contribution (+/-): 0.4011 % / 1.0597 %
||T1||/||T2|| : 8.2132
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 | | 0.699258 |
| 3 6 | 1 1 | 71 | | -0.699258 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.024811 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.024811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0334 %
Double Excitation Contribution (+/-): 30.6264 % / 69.3402 %
||T1||/||T2|| : 0.0183
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 | | -0.006337 |
| 2 7 | 3 1 | 88 | | 0.006622 |
| 3 6 | 1 1 | 71 | | 0.006337 |
| 3 6 | 3 1 | 73 | | -0.006622 |
| 6 3 | 1 1 | 40 | | -0.006946 |
| 7 2 | 1 1 | 25 | | 0.006946 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.396981 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | 0.405440 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | 0.335665 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.367168 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.405440 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.367168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.003655
Printed all double excitations greater than 0.199967
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= 0.660810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644976 17.550694
2 0.660144 17.963424
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= 0.660144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644974 17.550635
2 0.660141 17.963363
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.520815475356187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6774 %
Double Excitation Contribution (+/-): 0.3591 % / 0.9634 %
||T1||/||T2|| : 8.6378
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 | | 0.698564 |
| 3 6 | 1 1 | 71 | | 0.698564 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.023796 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.023796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5844 %
Double Excitation Contribution (+/-): 0.3883 % / 1.0274 %
||T1||/||T2|| : 8.3450
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 | | 0.699424 |
| 3 6 | 1 1 | 71 | | -0.699424 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.024091 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.024091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.023796
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644956 17.550137
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.536001268130633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6787 %
Double Excitation Contribution (+/-): 0.3588 % / 0.9626 %
||T1||/||T2|| : 8.6418
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 | | 0.698569 |
| 3 6 | 1 1 | 71 | | 0.698569 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.023779 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.023779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022990
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.5537679839
Total MP2 energy: -199.1621730538
Total CC2 energy: -199.1650536418
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8188811 | 22.28289 | 179723.620 | 96.94 |
| ^1Ag | 2 | 0.8772854 | 23.87215 | 192541.898 | 96.14 |
| ^1Ag | 3 | 1.0029431 | 27.29147 | 220120.575 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7811343 | 21.25575 | 171439.169 | 99.03 |
| ^3Ag | 2 | 0.8045435 | 21.89274 | 176576.889 | 98.87 |
| ^3Ag | 3 | 0.9602669 | 26.13019 | 210754.232 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5178902 | 14.09251 | 113663.768 | 96.72 |
| ^1B3u | 2 | 0.7507844 | 20.42988 | 164778.127 | 97.09 |
| ^1B3u | 3 | 0.9855348 | 26.81777 | 216299.877 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4795840 | 13.05014 | 105256.519 | 98.96 |
| ^3B3u | 2 | 0.7116840 | 19.36591 | 156196.584 | 98.95 |
| ^3B3u | 3 | 0.9624713 | 26.19018 | 211238.037 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5178902 | 14.09251 | 113663.768 | 96.72 |
| ^1B2u | 2 | 0.7507844 | 20.42988 | 164778.127 | 97.09 |
| ^1B2u | 3 | 0.9855348 | 26.81777 | 216299.877 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4795840 | 13.05014 | 105256.519 | 98.96 |
| ^3B2u | 2 | 0.7116840 | 19.36591 | 156196.584 | 98.95 |
| ^3B2u | 3 | 0.9624713 | 26.19018 | 211238.037 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8187029 | 22.27804 | 179684.522 | 96.66 |
| ^1B1g | 2 | 0.8188814 | 22.28290 | 179723.690 | 96.48 |
| ^1B1g | 3 | 1.0661003 | 29.01007 | 233981.976 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8045439 | 21.89275 | 176576.973 | 98.87 |
| ^3B1g | 2 | 0.8191968 | 22.29148 | 179792.911 | 98.77 |
| ^3B1g | 3 | 1.0584629 | 28.80224 | 232305.753 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6485210 | 17.64715 | 142333.905 | 96.61 |
| ^1B1u | 2 | 0.6712604 | 18.26592 | 147324.629 | 96.20 |
| ^1B1u | 3 | 0.9342598 | 25.42250 | 205046.313 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6179476 | 16.81521 | 135623.818 | 98.95 |
| ^3B1u | 2 | 0.6376953 | 17.35257 | 139957.936 | 98.85 |
| ^3B1u | 3 | 0.8829837 | 24.02721 | 193792.516 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5617148 | 15.28504 | 123282.157 | 96.51 |
| ^1B2g | 2 | 0.7322409 | 19.92529 | 160708.293 | 96.32 |
| ^1B2g | 3 | 0.9342958 | 25.42348 | 205054.221 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5485666 | 14.92726 | 120396.457 | 98.83 |
| ^3B2g | 2 | 0.7293812 | 19.84747 | 160080.673 | 98.73 |
| ^3B2g | 3 | 0.9001779 | 24.49509 | 197566.222 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5617148 | 15.28504 | 123282.157 | 96.51 |
| ^1B3g | 2 | 0.7322409 | 19.92529 | 160708.293 | 96.32 |
| ^1B3g | 3 | 0.9342958 | 25.42348 | 205054.221 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5485666 | 14.92726 | 120396.457 | 98.83 |
| ^3B3g | 2 | 0.7293812 | 19.84747 | 160080.673 | 98.73 |
| ^3B3g | 3 | 0.9001779 | 24.49509 | 197566.222 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6485207 | 17.64715 | 142333.839 | 96.61 |
| ^1Au | 2 | 0.6517707 | 17.73558 | 143047.138 | 96.71 |
| ^1Au | 3 | 1.2373039 | 33.66875 | 271556.825 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6376953 | 17.35257 | 139957.945 | 98.85 |
| ^3Au | 2 | 0.6526470 | 17.75943 | 143239.455 | 98.77 |
| ^3Au | 3 | 1.2302498 | 33.47680 | 270008.615 | 98.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3461725668
2 ^1Ag -198.2877681958
3 ^1Ag -198.1621104963
1 ^3Ag -198.3839193045
2 ^3Ag -198.3605101321
3 ^3Ag -198.2047866941
1 ^1B3u -198.6471634018
2 ^1B3u -198.4142692447
3 ^1B3u -198.1795188775
1 ^3B3u -198.6854696505
2 ^3B3u -198.4533696315
3 ^3B3u -198.2025823160
1 ^1B2u -198.6471634018
2 ^1B2u -198.4142692447
3 ^1B2u -198.1795188775
1 ^3B2u -198.6854696505
2 ^3B2u -198.4533696315
3 ^3B2u -198.2025823160
1 ^1B1g -198.3463507141
2 ^1B1g -198.3461722505
3 ^1B1g -198.0989533053
1 ^3B1g -198.3605097476
2 ^3B1g -198.3458568576
3 ^3B1g -198.1065907388
1 ^1B1u -198.5165326489
2 ^1B1u -198.4937932368
3 ^1B1u -198.2307938888
1 ^3B1u -198.5471060536
2 ^3B1u -198.5273583563
3 ^3B1u -198.2820699625
1 ^1B2g -198.6033387995
2 ^1B2g -198.4328127758
3 ^1B2g -198.2307578558
1 ^3B2g -198.6164870159
2 ^3B2g -198.4356724218
3 ^3B2g -198.2648756922
1 ^1B3g -198.6033387995
2 ^1B3g -198.4328127758
3 ^1B3g -198.2307578558
1 ^3B3g -198.6164870159
2 ^3B3g -198.4356724218
3 ^3B3g -198.2648756922
1 ^1Au -198.5165329461
2 ^1Au -198.5132829161
3 ^1Au -197.9277496947
1 ^3Au -198.5273583170
2 ^3Au -198.5124066555
3 ^3Au -197.9348038581
Total SCF energy: -198.5537679839
Total RSTAR energy: -199.1650536418
Total CCSD energy: -199.1666935468
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8246433 | 22.43969 | 180988.278 | 96.95 |
| ^1Ag | 2 | 0.8902934 | 24.22612 | 195396.811 | 96.43 |
| ^1Ag | 3 | 1.0087553 | 27.44963 | 221396.193 | 96.67 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7850743 | 21.36296 | 172303.881 | 99.14 |
| ^3Ag | 2 | 0.8101120 | 22.04427 | 177799.021 | 99.00 |
| ^3Ag | 3 | 0.9637938 | 26.22616 | 211528.289 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5245982 | 14.27504 | 115136.002 | 96.84 |
| ^1B3u | 2 | 0.7531561 | 20.49442 | 165298.646 | 96.84 |
| ^1B3u | 3 | 0.9929118 | 27.01850 | 217918.952 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4833970 | 13.15390 | 106093.386 | 99.03 |
| ^3B3u | 2 | 0.7135919 | 19.41782 | 156615.324 | 98.94 |
| ^3B3u | 3 | 0.9674688 | 26.32616 | 212334.849 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5245982 | 14.27504 | 115136.002 | 96.84 |
| ^1B2u | 2 | 0.7531561 | 20.49442 | 165298.646 | 96.84 |
| ^1B2u | 3 | 0.9929118 | 27.01850 | 217918.952 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4833970 | 13.15390 | 106093.386 | 99.03 |
| ^3B2u | 2 | 0.7135919 | 19.41782 | 156615.324 | 98.94 |
| ^3B2u | 3 | 0.9674688 | 26.32616 | 212334.849 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8246432 | 22.43968 | 180988.253 | 96.50 |
| ^1B1g | 2 | 0.8250893 | 22.45182 | 181086.177 | 96.80 |
| ^1B1g | 3 | 1.0739724 | 29.22428 | 235709.700 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8101145 | 22.04434 | 177799.573 | 99.00 |
| ^3B1g | 2 | 0.8249075 | 22.44687 | 181046.258 | 98.88 |
| ^3B1g | 3 | 1.0669894 | 29.03426 | 234177.106 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6545327 | 17.81074 | 143653.315 | 96.69 |
| ^1B1u | 2 | 0.6819043 | 18.55556 | 149660.691 | 96.47 |
| ^1B1u | 3 | 0.9405280 | 25.59307 | 206422.032 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6220491 | 16.92682 | 136523.996 | 99.06 |
| ^3B1u | 2 | 0.6432484 | 17.50368 | 141176.705 | 98.96 |
| ^3B1u | 3 | 0.8833223 | 24.03642 | 193866.829 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5677842 | 15.45019 | 124614.230 | 96.54 |
| ^1B2g | 2 | 0.7392698 | 20.11655 | 162250.963 | 96.42 |
| ^1B2g | 3 | 0.9395029 | 25.56517 | 206197.049 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5539376 | 15.07341 | 121575.255 | 98.93 |
| ^3B2g | 2 | 0.7355996 | 20.01668 | 161445.455 | 98.86 |
| ^3B2g | 3 | 0.9032240 | 24.57797 | 198234.748 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5677842 | 15.45019 | 124614.230 | 96.54 |
| ^1B3g | 2 | 0.7392698 | 20.11655 | 162250.963 | 96.42 |
| ^1B3g | 3 | 0.9395029 | 25.56517 | 206197.049 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5539376 | 15.07341 | 121575.255 | 98.93 |
| ^3B3g | 2 | 0.7355996 | 20.01668 | 161445.455 | 98.86 |
| ^3B3g | 3 | 0.9032240 | 24.57797 | 198234.748 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6545332 | 17.81075 | 143653.436 | 96.69 |
| ^1Au | 2 | 0.6580320 | 17.90596 | 144421.337 | 96.83 |
| ^1Au | 3 | 1.2458891 | 33.90237 | 273441.051 | 94.99 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6432491 | 17.50370 | 141176.849 | 98.96 |
| ^3Au | 2 | 0.6587089 | 17.92438 | 144569.892 | 98.90 |
| ^3Au | 3 | 1.2383843 | 33.69815 | 271793.943 | 98.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3420502679
2 ^1Ag -198.2764001612
3 ^1Ag -198.1579382586
1 ^3Ag -198.3816192929
2 ^3Ag -198.3565815939
3 ^3Ag -198.2028997368
1 ^1B3u -198.6420953183
2 ^1B3u -198.4135374929
3 ^1B3u -198.1737817333
1 ^3B3u -198.6832965082
2 ^3B3u -198.4531016190
3 ^3B3u -198.1992247784
1 ^1B2u -198.6420953183
2 ^1B2u -198.4135374929
3 ^1B2u -198.1737817333
1 ^3B2u -198.6832965082
2 ^3B2u -198.4531016190
3 ^3B2u -198.1992247784
1 ^1B1g -198.3420503815
2 ^1B1g -198.3416042086
3 ^1B1g -198.0927211203
1 ^3B1g -198.3565790765
2 ^3B1g -198.3417860903
3 ^3B1g -198.0997041329
1 ^1B1u -198.5121608761
2 ^1B1u -198.4847892563
3 ^1B1u -198.2261655550
1 ^3B1u -198.5446444448
2 ^3B1u -198.5234451414
3 ^3B1u -198.2833712732
1 ^1B2g -198.5989093301
2 ^1B2g -198.4274237562
3 ^1B2g -198.2271906548
1 ^3B2g -198.6127559196
2 ^3B2g -198.4310939208
3 ^3B2g -198.2634695685
1 ^1B3g -198.5989093301
2 ^1B3g -198.4274237562
3 ^1B3g -198.2271906548
1 ^3B3g -198.6127559196
2 ^3B3g -198.4310939208
3 ^3B3g -198.2634695685
1 ^1Au -198.5121603267
2 ^1Au -198.5086615130
3 ^1Au -197.9208044367
1 ^3Au -198.5234444858
2 ^3Au -198.5079846436
3 ^3Au -197.9283092117
Total SCF energy: -198.5537679839
Total RSTAR energy: -199.1666935468
Total CC3 energy: -199.1809569565
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8255586 | 22.46459 | 181189.178 | 96.13 |
| ^1Ag | 2 | 0.8902083 | 24.22380 | 195378.147 | 95.13 |
| ^1Ag | 3 | 1.0074210 | 27.41332 | 221103.352 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7876593 | 21.43330 | 172871.232 | 98.92 |
| ^3Ag | 2 | 0.8118763 | 22.09228 | 178186.261 | 98.73 |
| ^3Ag | 3 | 0.9638943 | 26.22890 | 211550.352 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5251086 | 14.28893 | 115248.016 | 96.09 |
| ^1B3u | 2 | 0.7521274 | 20.46643 | 165072.891 | 96.02 |
| ^1B3u | 3 | 0.9904447 | 26.95137 | 217377.482 | 92.97 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4842780 | 13.17788 | 106286.740 | 98.81 |
| ^3B3u | 2 | 0.7129222 | 19.39960 | 156468.337 | 98.62 |
| ^3B3u | 3 | 0.9655263 | 26.27331 | 211908.530 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5251086 | 14.28893 | 115248.016 | 96.09 |
| ^1B2u | 2 | 0.7521274 | 20.46643 | 165072.891 | 96.02 |
| ^1B2u | 3 | 0.9904447 | 26.95137 | 217377.482 | 92.97 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4842780 | 13.17788 | 106286.740 | 98.81 |
| ^3B2u | 2 | 0.7129222 | 19.39960 | 156468.337 | 98.62 |
| ^3B2u | 3 | 0.9655263 | 26.27331 | 211908.530 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8255571 | 22.46455 | 181188.847 | 95.50 |
| ^1B1g | 2 | 0.8264555 | 22.48900 | 181386.019 | 95.94 |
| ^1B1g | 3 | 1.0717035 | 29.16253 | 235211.719 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8118801 | 22.09238 | 178187.076 | 98.73 |
| ^3B1g | 2 | 0.8261935 | 22.48187 | 181328.502 | 98.55 |
| ^3B1g | 3 | 1.0517253 | 28.61890 | 230827.028 | 3.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6557818 | 17.84473 | 143927.476 | 95.83 |
| ^1B1u | 2 | 0.6830597 | 18.58700 | 149914.273 | 95.44 |
| ^1B1u | 3 | 0.9399668 | 25.57780 | 206298.874 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6244070 | 16.99098 | 137041.487 | 98.80 |
| ^3B1u | 2 | 0.6449507 | 17.55000 | 141550.323 | 98.68 |
| ^3B1u | 3 | 0.8836400 | 24.04507 | 193936.557 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5681602 | 15.46043 | 124696.760 | 95.63 |
| ^1B2g | 2 | 0.7400834 | 20.13869 | 162429.534 | 95.35 |
| ^1B2g | 3 | 0.9363120 | 25.47835 | 205496.731 | 92.42 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5551077 | 15.10525 | 121832.050 | 98.64 |
| ^3B2g | 2 | 0.7370799 | 20.05696 | 161770.334 | 98.50 |
| ^3B2g | 3 | 0.9005031 | 24.50394 | 197637.586 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5681602 | 15.46043 | 124696.760 | 95.63 |
| ^1B3g | 2 | 0.7400834 | 20.13869 | 162429.534 | 95.35 |
| ^1B3g | 3 | 0.9363120 | 25.47835 | 205496.731 | 92.42 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5551077 | 15.10525 | 121832.050 | 98.64 |
| ^3B3g | 2 | 0.7370799 | 20.05696 | 161770.334 | 98.50 |
| ^3B3g | 3 | 0.9005031 | 24.50394 | 197637.586 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6557801 | 17.84468 | 143927.087 | 95.83 |
| ^1Au | 2 | 0.6593597 | 17.94209 | 144712.731 | 95.98 |
| ^1Au | 3 | 1.1504844 | 31.30627 | 252502.134 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6449557 | 17.55014 | 141551.411 | 98.68 |
| ^3Au | 2 | 0.6601415 | 17.96336 | 144884.307 | 98.58 |
| ^3Au | 3 | 1.0884577 | 29.61844 | 238888.846 | 0.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3553983117
2 ^1Ag -198.2907486076
3 ^1Ag -198.1735359512
1 ^3Ag -198.3932976626
2 ^3Ag -198.3690806065
3 ^3Ag -198.2170626198
1 ^1B3u -198.6558483532
2 ^1B3u -198.4288295180
3 ^1B3u -198.1905122630
1 ^3B3u -198.6966789311
2 ^3B3u -198.4680347485
3 ^3B3u -198.2154306399
1 ^1B2u -198.6558483532
2 ^1B2u -198.4288295180
3 ^1B2u -198.1905122630
1 ^3B2u -198.6966789311
2 ^3B2u -198.4680347485
3 ^3B2u -198.2154306399
1 ^1B1g -198.3553998184
2 ^1B1g -198.3545014373
3 ^1B1g -198.1092535008
1 ^3B1g -198.3690768951
2 ^3B1g -198.3547635020
3 ^3B1g -198.1292316207
1 ^1B1u -198.5251751185
2 ^1B1u -198.4978972643
3 ^1B1u -198.2409901148
1 ^3B1u -198.5565499902
2 ^3B1u -198.5360062241
3 ^3B1u -198.2973169768
1 ^1B2g -198.6127967076
2 ^1B2g -198.4408735370
3 ^1B2g -198.2446449483
1 ^3B2g -198.6258492879
2 ^3B2g -198.4438770749
3 ^3B2g -198.2804538475
1 ^1B3g -198.6127967076
2 ^1B3g -198.4408735370
3 ^1B3g -198.2446449483
1 ^3B3g -198.6258492879
2 ^3B3g -198.4438770749
3 ^3B3g -198.2804538475
1 ^1Au -198.5251768899
2 ^1Au -198.5215972346
3 ^1Au -198.0304725701
1 ^3Au -198.5360012681
2 ^3Au -198.5208154754
3 ^3Au -198.0924992745
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 159996.133 45053.351
Date and time (Linux) : Thu Jan 23 08:31:58 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 44 hours 26 minutes 39 seconds
Total wall time used in DALTON: 12 hours 30 minutes 54 seconds
Date and time (Linux) : Thu Jan 23 08:31:58 2020
Host name : nazare013.cluster
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