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BSE-PES/Data/diatomics/F2/QZ/f2_f2-17.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 20:01:03 2020
Host name : nazare073.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 1.700
*******************************************************************
*********** 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 0.85000000 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 0.8500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
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: 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.687537 0.000000 1.000000 0.000000
IC 7.687537 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 65740.04 MHz ( 2.192852 cm-1)
@ Nuclear repulsion energy : 47.647058823529 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.42 seconds
Total CPU time used in HERMIT: 2.61 seconds
Total wall time used in HERMIT: 0.66 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.425206 -2.147688 -0.704411
Huckel EHT eigenvalues for symmetry : 2
-0.907639
Huckel EHT eigenvalues for symmetry : 3
-0.907639
Huckel EHT eigenvalues for symmetry : 5
-26.417360 -1.310324 -0.365411
Huckel EHT eigenvalues for symmetry : 6
-0.552361
Huckel EHT eigenvalues for symmetry : 7
-0.552361
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:01:04 2020
Host name : nazare073.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 0.24 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -197.629533741 4.95D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.981152
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.207479936 1.17D+00 -5.78D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.974903
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.249659323 3.19D-01 -4.22D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985175
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.253438318 6.87D-02 -3.78D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.981904
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.253676497 7.70D-03 -2.38D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982526
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.253679434 6.83D-04 -2.94D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982463
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.253679459 8.57D-05 -2.53D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982467
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.253679460 9.09D-06 -4.61D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982467
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.253679460 7.69D-07 -6.00D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.253679459634 7.69D-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 -26.37554059 -2.36471885 -0.98183009 0.46794630 0.60616431
1.32851739 1.81921488 2.03526263 2.78163793 4.20516403
4.66980648 5.10465025 5.15471905 5.62856498 7.51029803
11.02716536 11.40872791 11.60289079 12.34797340 14.25866111
14.84297289 15.25235242 15.32318401
2 B3u -1.07904080 0.51569094 1.72447320 2.04728967 4.10753404
4.44780847 5.08270555 6.00618555 11.00883495 12.13137761
14.44352692 15.03191307 15.12093282 16.94628396 31.21965050
33.89431927
3 B2u -1.07904080 0.51569094 1.72447320 2.04728967 4.10753404
4.44780847 5.08270555 6.00618555 11.00883495 12.13137761
14.44352692 15.03191307 15.12093282 16.94628396 31.21965050
33.89431927
4 B1g 1.32851739 4.20516403 5.15471905 11.40872791 11.60289079
14.84297289 15.32318401 31.11278570
5 B1u -26.37313690 -1.29887023 0.40736587 0.99225910 1.15871031
1.91623348 1.94437344 2.61055041 3.91275311 5.24243148
5.37298877 5.56867715 6.00552948 6.78727058 9.14242764
11.43320932 12.12454895 14.01933428 14.51774982 15.31230297
15.48193495 16.24834924
6 B2g -0.46135555 0.69427752 2.17243939 2.63672436 4.88391213
4.97195669 5.59252804 7.87186915 13.05914102 13.27460825
14.66635038 15.30801363 15.59408547 19.95318141 31.82301657
35.65499619
7 B3g -0.46135555 0.69427752 2.17243939 2.63672436 4.88391213
4.97195669 5.59252804 7.87186915 13.05914102 13.27460825
14.66635038 15.30801363 15.59408547 19.95318141 31.82301657
35.65499619
8 Au 1.91623348 5.37298877 6.00552948 12.12454895 14.51774982
15.48193495 16.24834924 31.50067284
E(LUMO) : 0.40736587 au (symmetry 5)
- E(HOMO) : -0.46135555 au (symmetry 6)
------------------------------------------
gap : 0.86872142 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.575 0.315
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.253679459634
@ Nuclear repulsion: 47.647058823529
@ Electronic energy: -245.900738283164
@ Final gradient norm: 0.000000769191
Date and time (Linux) : Wed Jan 22 20:01:04 2020
Host name : nazare073.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 0.7087 -0.0107 0.0019 0.0845 -0.0101 -0.0000 0.1408
2 F :s 0.0083 0.6229 0.2602 0.0621 -0.0007 -0.0000 0.8283
3 F :s -0.0003 0.0102 -0.0313 -0.8616 0.2649 -0.0000 -1.7480
4 F :s -0.0023 -0.0716 0.0559 0.0793 -0.0101 0.0000 1.5297
5 F :s -0.0027 -0.1133 0.1988 2.9945 -0.3681 0.0000 2.6858
6 F :pz -0.0115 -0.3252 0.6736 -0.1710 -0.1264 0.0000 -0.2064
7 F :pz 0.0059 -0.0101 -0.0028 0.1639 0.3473 -0.0000 -0.4947
8 F :pz 0.0061 0.0964 -0.0584 -0.7584 -1.9248 -0.0000 2.9005
9 F :pz 0.0026 0.0693 -0.0777 0.2509 1.6360 -0.0000 -1.1314
10 F :dxx -0.0006 -0.0004 0.0018 -0.0307 0.0040 -0.0055 -0.0551
11 F :dyy -0.0006 -0.0004 0.0018 -0.0307 0.0040 0.0055 -0.0551
12 F :dzz -0.0002 0.0035 -0.0033 -0.0313 0.0048 -0.0000 -0.0321
13 F :dxx 0.0004 -0.0062 0.0040 -0.0583 0.0084 -0.0248 -0.1262
14 F :dyy 0.0004 -0.0062 0.0040 -0.0583 0.0084 0.0248 -0.1262
15 F :dzz -0.0009 0.0222 -0.0213 -0.0653 0.0657 0.0000 -0.1829
16 F :dxx -0.0001 -0.0001 -0.0096 -0.5661 0.1718 -0.3078 -1.0932
17 F :dyy -0.0001 -0.0001 -0.0096 -0.5661 0.1718 0.3078 -1.0932
18 F :dzz 0.0002 0.0102 -0.0263 -0.5723 0.0725 -0.0000 -0.5201
19 F :fxxz -0.0002 0.0002 -0.0004 0.0048 0.0104 0.0017 -0.0112
20 F :fyyz -0.0002 0.0002 -0.0004 0.0048 0.0104 -0.0017 -0.0112
21 F :fzzz -0.0003 -0.0024 0.0020 0.0036 0.0089 -0.0000 -0.0129
22 F :fxxz -0.0001 -0.0033 -0.0007 0.0760 0.1949 0.0008 -0.2693
23 F :fyyz -0.0001 -0.0033 -0.0007 0.0760 0.1949 -0.0008 -0.2693
24 F :fzzz -0.0003 -0.0081 0.0035 0.0790 0.2154 0.0000 -0.3461
25 F :g500 -0.0001 0.0004 -0.0002 -0.0101 0.0019 0.0061 -0.0173
26 F :g500 -0.0002 0.0008 -0.0004 -0.0203 0.0037 0.0000 -0.0346
27 F :g500 -0.0001 -0.0004 0.0003 -0.0213 0.0069 0.0051 -0.0454
28 F :g500 -0.0001 0.0004 -0.0002 -0.0101 0.0019 -0.0061 -0.0173
29 F :g500 -0.0001 -0.0004 0.0003 -0.0213 0.0069 -0.0051 -0.0454
30 F :g500 0.0000 -0.0002 0.0001 -0.0102 -0.0002 -0.0000 -0.0116
Orbital 8 9 10 11 12 13
1 F :s -0.1710 0.0603 0.0000 0.2044 -0.3328 -0.0000
2 F :s -0.9991 0.2806 -0.0000 0.5048 -0.7038 -0.0000
3 F :s 1.4889 -0.5106 0.0000 -3.8671 4.1399 -0.0000
4 F :s -2.1289 3.3033 -0.0000 5.5422 -7.2360 0.0000
5 F :s -2.1981 -0.4959 -0.0000 2.0728 -2.0410 0.0000
6 F :pz -0.4907 -0.1072 -0.0000 -0.1063 0.2453 0.0000
7 F :pz -0.7932 -2.2511 -0.0000 -0.2950 -0.4301 -0.0000
8 F :pz 4.0902 7.9319 0.0000 3.7648 3.2949 -0.0000
9 F :pz -0.7921 0.0766 0.0000 -0.8170 -0.5312 -0.0000
10 F :dxx 0.0515 -0.0175 -0.0210 -0.0758 0.1446 0.0678
11 F :dyy 0.0515 -0.0175 0.0210 -0.0758 0.1446 -0.0678
12 F :dzz 0.0644 -0.0396 0.0000 -0.1033 0.1352 -0.0000
13 F :dxx 0.1087 -0.0508 -0.0116 -0.2105 0.3442 0.0207
14 F :dyy 0.1087 -0.0508 0.0116 -0.2105 0.3442 -0.0207
15 F :dzz 0.0535 0.1275 0.0000 -0.6715 0.1376 0.0000
16 F :dxx 0.7080 0.2842 0.1395 -1.1700 0.9788 -0.1872
17 F :dyy 0.7080 0.2842 -0.1395 -1.1700 0.9788 0.1872
18 F :dzz 1.1704 -1.5117 0.0000 -0.4741 1.4109 -0.0000
19 F :fxxz -0.0222 -0.0156 -0.0225 -0.0369 -0.0435 -0.0167
20 F :fyyz -0.0222 -0.0156 0.0225 -0.0369 -0.0435 0.0167
21 F :fzzz -0.0175 -0.0442 0.0000 -0.0187 -0.0283 0.0000
22 F :fxxz -0.4056 -0.9578 0.2877 -0.4596 -0.4571 0.1356
23 F :fyyz -0.4056 -0.9578 -0.2877 -0.4596 -0.4571 -0.1356
24 F :fzzz -0.4696 -0.8313 -0.0000 -0.6222 -0.5770 0.0000
25 F :g500 0.0190 -0.0091 -0.0157 -0.0285 0.0516 0.0439
26 F :g500 0.0380 -0.0181 0.0000 -0.0570 0.1032 0.0000
27 F :g500 0.0331 -0.0119 -0.0109 -0.0931 0.0918 0.0537
28 F :g500 0.0190 -0.0091 0.0157 -0.0285 0.0516 -0.0439
29 F :g500 0.0331 -0.0119 0.0109 -0.0931 0.0918 -0.0537
30 F :g500 0.0228 -0.0138 0.0000 -0.0279 0.0522 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6782 -0.2598 -0.0886 -0.6921 -0.0000 0.3540 -0.5470
2 F :px -0.0003 0.4619 0.2452 -1.5626 0.0000 0.0082 1.2602
3 F :px -0.0211 -2.2129 -1.2410 6.6918 0.0000 0.2734 -6.8549
4 F :px -0.0757 1.0045 0.2367 -0.6349 0.0000 -0.1131 0.6567
5 F :dxz -0.0058 0.0046 -0.0118 0.0020 0.0000 0.1089 0.0298
6 F :dxz -0.0203 0.0123 -0.0679 0.0085 -0.0000 0.0571 0.0566
7 F :dxz -0.0175 0.0081 -0.7182 -0.0238 0.0000 -0.4571 -0.0791
8 F :fxxx -0.0003 0.0123 0.0037 -0.0317 0.0130 -0.0131 0.0709
9 F :fxyy -0.0003 0.0123 0.0037 -0.0317 -0.0391 -0.0131 0.0709
10 F :fxzz 0.0029 0.0103 0.0060 -0.0346 -0.0000 -0.0086 0.0736
11 F :fxxx -0.0007 0.2349 0.1138 -0.7403 -0.1376 -0.0541 1.0550
12 F :fxyy -0.0007 0.2349 0.1138 -0.7403 0.4128 -0.0541 1.0550
13 F :fxzz 0.0060 0.2287 0.1128 -0.7418 0.0000 -0.2394 0.9371
14 F :g500 -0.0000 0.0006 0.0169 0.0004 0.0019 0.0755 0.0155
15 F :g500 -0.0000 0.0006 0.0169 0.0004 -0.0058 0.0755 0.0155
16 F :g500 -0.0012 0.0007 0.0096 0.0029 0.0000 0.0581 0.0140
Orbital 8 9 10 11
1 F :px 0.0287 0.0000 -1.5800 4.8845
2 F :px 0.4274 0.0000 0.7277 -2.3427
3 F :px -0.6757 -0.0000 1.5253 -5.3595
4 F :px -0.0173 0.0000 0.3278 -0.9949
5 F :dxz -0.0940 0.0000 0.0726 0.0485
6 F :dxz -0.0331 -0.0000 -0.8665 -1.1687
7 F :dxz 0.5413 0.0000 -0.1674 -0.0629
8 F :fxxx -0.0123 0.0060 -0.0746 0.0091
9 F :fxyy -0.0123 -0.0180 -0.0746 0.0091
10 F :fxzz 0.0486 -0.0000 0.1842 0.1551
11 F :fxxx 0.2555 -0.0197 -0.1258 0.5316
12 F :fxyy 0.2555 0.0591 -0.1258 0.5316
13 F :fxzz -0.4320 0.0000 -0.1697 0.4962
14 F :g500 -0.0672 -0.1332 0.2469 0.1767
15 F :g500 -0.0672 0.3996 0.2469 0.1767
16 F :g500 -0.0760 0.0000 -0.0235 0.1227
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6782 -0.2598 -0.0886 -0.6921 -0.0000 0.3540 -0.5470
2 F :py -0.0003 0.4619 0.2452 -1.5626 0.0000 0.0082 1.2602
3 F :py -0.0211 -2.2129 -1.2410 6.6918 0.0000 0.2734 -6.8549
4 F :py -0.0757 1.0045 0.2367 -0.6349 0.0000 -0.1131 0.6567
5 F :dyz -0.0058 0.0046 -0.0118 0.0020 -0.0000 0.1089 0.0298
6 F :dyz -0.0203 0.0123 -0.0679 0.0085 -0.0000 0.0571 0.0566
7 F :dyz -0.0175 0.0081 -0.7182 -0.0238 0.0000 -0.4571 -0.0791
8 F :fxxy -0.0003 0.0123 0.0037 -0.0317 -0.0391 -0.0131 0.0709
9 F :fyyy -0.0003 0.0123 0.0037 -0.0317 0.0130 -0.0131 0.0709
10 F :fyzz 0.0029 0.0103 0.0060 -0.0346 -0.0000 -0.0086 0.0736
11 F :fxxy -0.0007 0.2349 0.1138 -0.7403 0.4128 -0.0541 1.0550
12 F :fyyy -0.0007 0.2349 0.1138 -0.7403 -0.1376 -0.0541 1.0550
13 F :fyzz 0.0060 0.2287 0.1128 -0.7418 -0.0000 -0.2394 0.9371
14 F :g500 -0.0000 0.0006 0.0169 0.0004 -0.0058 0.0755 0.0155
15 F :g500 -0.0000 0.0006 0.0169 0.0004 0.0019 0.0755 0.0155
16 F :g500 -0.0012 0.0007 0.0096 0.0029 -0.0000 0.0581 0.0140
Orbital 8 9 10 11
1 F :py 0.0287 0.0000 -1.5800 4.8845
2 F :py 0.4274 -0.0000 0.7277 -2.3427
3 F :py -0.6757 -0.0000 1.5253 -5.3595
4 F :py -0.0173 -0.0000 0.3278 -0.9949
5 F :dyz -0.0940 0.0000 0.0726 0.0485
6 F :dyz -0.0331 -0.0000 -0.8665 -1.1687
7 F :dyz 0.5413 0.0000 -0.1674 -0.0629
8 F :fxxy -0.0123 -0.0180 -0.0746 0.0091
9 F :fyyy -0.0123 0.0060 -0.0746 0.0091
10 F :fyzz 0.0486 -0.0000 0.1842 0.1551
11 F :fxxy 0.2555 0.0591 -0.1258 0.5316
12 F :fyyy 0.2555 -0.0197 -0.1258 0.5316
13 F :fyzz -0.4320 0.0000 -0.1697 0.4962
14 F :g500 -0.0672 0.3996 0.2469 0.1767
15 F :g500 -0.0672 -0.1332 0.2469 0.1767
16 F :g500 -0.0760 0.0000 -0.0235 0.1227
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0110 0.0420 0.1356 -0.0263 -0.0000 -0.1755 -0.0392
2 F :dxy 0.0495 0.0232 0.0413 -0.0576 0.0000 3.9692 0.4985
3 F :dxy 0.6155 -0.2791 -0.3744 0.0580 0.0000 0.0974 -0.0137
4 F :fxyz -0.0034 0.0451 -0.0335 -0.1837 -0.0000 -0.0959 0.7993
5 F :fxyz -0.0017 -0.5754 0.2712 0.1366 0.0000 0.0198 -0.3266
6 F :g500 -0.0123 0.0314 0.0878 -0.0733 -0.2009 -0.5042 -0.0906
7 F :g500 -0.0123 0.0314 0.0878 -0.0733 0.2009 -0.5042 -0.0906
8 F :g500 -0.0103 0.0218 0.1074 0.3856 -0.0000 -0.4868 0.0675
Orbital 8
1 F :dxy -3.7845
2 F :dxy 15.3257
3 F :dxy -0.4220
4 F :fxyz -0.0112
5 F :fxyz 0.0199
6 F :g500 -1.6383
7 F :g500 -1.6383
8 F :g500 -1.6286
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7086 -0.0030 -0.0067 -0.1017 -0.0382 -0.0000 -0.0723
2 F :s 0.0069 0.6545 -0.2537 -0.3508 0.3047 -0.0000 -0.2649
3 F :s 0.0005 0.0033 0.3477 1.2249 0.9887 0.0000 0.0341
4 F :s -0.0027 0.0267 -2.2018 3.7745 -1.8960 -0.0000 11.7699
5 F :s -0.0032 0.0806 -7.3427 -15.9763 -12.8985 -0.0000 0.8332
6 F :pz -0.0117 0.2737 -0.0047 0.3634 -0.6009 -0.0000 -0.8127
7 F :pz 0.0074 -0.0024 -0.2724 0.3151 -0.3123 -0.0000 1.5565
8 F :pz 0.0046 -0.0557 3.3811 -2.5251 3.9701 0.0000 -15.7099
9 F :pz 0.0030 -0.0416 3.2911 3.4920 3.8458 0.0000 -1.2314
10 F :dxx -0.0005 0.0024 0.0059 0.0346 0.0288 -0.0011 0.0107
11 F :dyy -0.0005 0.0024 0.0059 0.0346 0.0288 0.0011 0.0107
12 F :dzz -0.0001 -0.0005 -0.0090 0.0451 -0.0040 0.0000 0.0651
13 F :dxx 0.0005 0.0015 0.0153 0.0869 0.0704 -0.0400 0.0298
14 F :dyy 0.0005 0.0015 0.0153 0.0869 0.0704 0.0400 0.0298
15 F :dzz -0.0013 -0.0027 0.0338 0.1133 0.0711 0.0000 0.0191
16 F :dxx 0.0003 0.0074 0.2327 1.2781 0.8441 -0.5077 0.6140
17 F :dyy 0.0003 0.0074 0.2327 1.2781 0.8441 0.5077 0.6140
18 F :dzz 0.0002 -0.0023 -0.6824 1.8794 -0.4571 -0.0000 4.3307
19 F :fxxz -0.0003 0.0001 -0.0032 0.0024 -0.0044 -0.0033 0.0198
20 F :fyyz -0.0003 0.0001 -0.0032 0.0024 -0.0044 0.0033 0.0198
22 F :fxxz -0.0000 0.0025 -0.1582 0.1320 -0.1905 0.0225 0.7855
23 F :fyyz -0.0000 0.0025 -0.1582 0.1320 -0.1905 -0.0225 0.7855
24 F :fzzz 0.0002 0.0036 -0.0521 0.0713 -0.0494 -0.0000 0.3848
25 F :g500 -0.0001 0.0004 0.0048 0.0123 0.0122 0.0099 -0.0037
26 F :g500 -0.0002 0.0007 0.0096 0.0247 0.0244 0.0000 -0.0073
27 F :g500 -0.0001 0.0005 -0.0003 0.0261 0.0099 0.0057 0.0234
28 F :g500 -0.0001 0.0004 0.0048 0.0123 0.0122 -0.0099 -0.0037
29 F :g500 -0.0001 0.0005 -0.0003 0.0261 0.0099 -0.0057 0.0234
30 F :g500 -0.0000 0.0001 -0.0133 0.0218 -0.0117 0.0000 0.0634
Orbital 8 9 10 11 12
1 F :s 0.2258 -0.0313 0.0186 0.0000 -0.3902
2 F :s 1.3634 -0.1421 0.1005 0.0000 -0.8141
3 F :s -3.3440 -1.0767 1.1855 -0.0000 7.5106
4 F :s 2.9192 26.5965 9.0770 0.0000 -10.8051
5 F :s 19.9766 4.4005 -4.5778 0.0000 -14.7404
6 F :pz -0.0775 0.5052 -0.6314 0.0000 0.0518
7 F :pz -0.0705 6.5026 6.2920 0.0000 0.3309
8 F :pz -2.4430 -46.0190 -29.3173 -0.0000 0.6007
9 F :pz -4.1828 -2.1080 1.0021 -0.0000 2.5709
10 F :dxx -0.0847 -0.0155 0.0014 -0.0757 0.1766
11 F :dyy -0.0847 -0.0155 0.0014 0.0757 0.1766
12 F :dzz -0.0606 0.0912 0.0052 -0.0000 0.1772
13 F :dxx -0.2419 -0.0278 0.0509 -0.0151 0.5725
14 F :dyy -0.2419 -0.0278 0.0509 0.0151 0.5725
15 F :dzz -0.2741 -0.0020 0.2835 -0.0000 0.6839
16 F :dxx -2.5853 0.9347 1.7290 0.4161 2.8382
17 F :dyy -2.5853 0.9347 1.7290 -0.4161 2.8382
18 F :dzz -1.2515 8.2505 4.2768 0.0000 2.1279
19 F :fxxz 0.0000 0.0843 0.0914 0.0160 -0.0021
20 F :fyyz 0.0000 0.0843 0.0914 -0.0160 -0.0021
21 F :fzzz 0.0080 0.0010 0.0156 0.0000 -0.0150
22 F :fxxz 0.0623 2.8591 2.2397 -0.2030 0.0914
23 F :fyyz 0.0623 2.8591 2.2397 0.2030 0.0914
24 F :fzzz -0.0442 2.0133 2.5392 0.0000 0.0702
25 F :g500 -0.0351 -0.0203 0.0091 -0.0494 0.0711
26 F :g500 -0.0701 -0.0407 0.0183 -0.0000 0.1422
27 F :g500 -0.0525 0.0191 -0.0055 -0.0342 0.1278
28 F :g500 -0.0351 -0.0203 0.0091 0.0494 0.0711
29 F :g500 -0.0525 0.0191 -0.0055 0.0342 0.1278
30 F :g500 -0.0171 0.1330 0.0247 -0.0000 0.0708
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7747 -0.3419 0.5946 -0.1928 0.0000 -0.4192 0.5052
2 F :px 0.0022 0.5731 1.2024 -2.2620 -0.0000 0.9004 -1.9674
3 F :px 0.0176 -2.5518 -4.4688 10.3867 0.0000 -2.9444 10.7865
4 F :px 0.1360 2.2029 1.5563 -0.1840 -0.0000 1.2385 -0.3777
5 F :dxz 0.0017 -0.0045 -0.0277 -0.0235 0.0000 -0.0183 -0.0051
6 F :dxz 0.0045 0.0202 0.0426 0.0733 -0.0000 0.3621 0.2368
7 F :dxz -0.0015 -0.1638 -1.4519 -2.7890 -0.0000 -2.0396 -2.5043
8 F :fxxx 0.0004 0.0118 0.0247 -0.0219 0.0140 0.0505 -0.0536
9 F :fxyy 0.0004 0.0118 0.0247 -0.0219 -0.0419 0.0505 -0.0536
10 F :fxzz 0.0001 0.0100 0.0143 -0.0373 -0.0000 0.0236 -0.0817
11 F :fxxx 0.0023 0.2622 0.5291 -0.9574 -0.1678 0.5832 -1.2983
12 F :fxyy 0.0023 0.2622 0.5291 -0.9574 0.5033 0.5832 -1.2983
13 F :fxzz 0.0024 0.3091 0.7710 -0.6049 -0.0000 1.4508 -0.3352
14 F :g500 -0.0002 -0.0014 -0.0033 0.0049 -0.0005 -0.0101 0.0051
15 F :g500 -0.0002 -0.0014 -0.0033 0.0049 0.0014 -0.0101 0.0051
16 F :g500 0.0001 -0.0059 -0.0272 -0.0383 -0.0000 -0.0852 -0.0631
Orbital 8 9 10 11
1 F :px -0.0037 2.5475 -0.0000 4.2197
2 F :px -0.0221 -0.9887 -0.0000 -1.6831
3 F :px -2.0423 -1.6073 -0.0000 -6.2347
4 F :px -0.4172 -0.0911 0.0000 -0.8812
5 F :dxz 0.3041 -0.1859 0.0000 -0.0845
6 F :dxz -0.2068 -0.2428 -0.0000 1.7290
7 F :dxz 2.0367 -1.4785 0.0000 0.6732
8 F :fxxx -0.0163 0.0545 0.0139 -0.0149
9 F :fxyy -0.0163 0.0545 -0.0418 -0.0149
10 F :fxzz 0.0330 -0.0441 0.0000 0.1377
11 F :fxxx 0.1031 0.2105 0.0213 0.6112
12 F :fxyy 0.1031 0.2105 -0.0640 0.6112
13 F :fxzz -1.2714 1.1584 -0.0000 0.2661
14 F :g500 0.1721 0.1186 -0.1615 -0.2696
15 F :g500 0.1721 0.1186 0.4845 -0.2696
16 F :g500 0.2150 -0.3483 0.0000 -0.0845
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7747 -0.3419 0.5946 -0.1928 0.0000 -0.4192 0.5052
2 F :py 0.0022 0.5731 1.2024 -2.2620 -0.0000 0.9004 -1.9674
3 F :py 0.0176 -2.5518 -4.4688 10.3867 0.0000 -2.9444 10.7865
4 F :py 0.1360 2.2029 1.5563 -0.1840 -0.0000 1.2385 -0.3777
5 F :dyz 0.0017 -0.0045 -0.0277 -0.0235 0.0000 -0.0183 -0.0051
6 F :dyz 0.0045 0.0202 0.0426 0.0733 -0.0000 0.3621 0.2368
7 F :dyz -0.0015 -0.1638 -1.4519 -2.7890 -0.0000 -2.0396 -2.5043
8 F :fxxy 0.0004 0.0118 0.0247 -0.0219 -0.0419 0.0505 -0.0536
9 F :fyyy 0.0004 0.0118 0.0247 -0.0219 0.0140 0.0505 -0.0536
10 F :fyzz 0.0001 0.0100 0.0143 -0.0373 -0.0000 0.0236 -0.0817
11 F :fxxy 0.0023 0.2622 0.5291 -0.9574 0.5033 0.5832 -1.2983
12 F :fyyy 0.0023 0.2622 0.5291 -0.9574 -0.1678 0.5832 -1.2983
13 F :fyzz 0.0024 0.3091 0.7710 -0.6049 -0.0000 1.4508 -0.3352
14 F :g500 -0.0002 -0.0014 -0.0033 0.0049 0.0014 -0.0101 0.0051
15 F :g500 -0.0002 -0.0014 -0.0033 0.0049 -0.0005 -0.0101 0.0051
16 F :g500 0.0001 -0.0059 -0.0272 -0.0383 -0.0000 -0.0852 -0.0631
Orbital 8 9 10 11
1 F :py -0.0037 2.5475 -0.0000 4.2197
2 F :py -0.0221 -0.9887 0.0000 -1.6831
3 F :py -2.0423 -1.6073 -0.0000 -6.2347
4 F :py -0.4172 -0.0911 0.0000 -0.8812
5 F :dyz 0.3041 -0.1859 0.0000 -0.0845
6 F :dyz -0.2068 -0.2428 -0.0000 1.7290
7 F :dyz 2.0367 -1.4785 0.0000 0.6732
8 F :fxxy -0.0163 0.0545 -0.0418 -0.0149
9 F :fyyy -0.0163 0.0545 0.0139 -0.0149
10 F :fyzz 0.0330 -0.0441 0.0000 0.1377
11 F :fxxy 0.1031 0.2105 -0.0640 0.6112
12 F :fyyy 0.1031 0.2105 0.0213 0.6112
13 F :fyzz -1.2714 1.1584 -0.0000 0.2661
14 F :g500 0.1721 0.1186 0.4845 -0.2696
15 F :g500 0.1721 0.1186 -0.1615 -0.2696
16 F :g500 0.2150 -0.3483 0.0000 -0.0845
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0023 0.1513 -0.0714 -0.0000 -0.1238 -0.1521 -0.1654
2 F :dxy 0.0800 0.0303 0.0522 0.0000 3.1139 1.7803 2.2957
3 F :dxy 1.0154 -0.8323 -0.4166 0.0000 0.3301 -0.3282 -0.0355
4 F :fxyz 0.0066 -0.0319 -0.0783 -0.0000 0.0210 -0.7005 0.4798
5 F :fxyz -0.0449 0.4060 1.1837 0.0000 -0.4025 0.8729 0.1954
6 F :g500 -0.0198 0.0988 -0.0419 -0.2075 -0.4439 -0.1821 -0.2327
7 F :g500 -0.0198 0.0988 -0.0419 0.2075 -0.4439 -0.1821 -0.2327
8 F :g500 -0.0114 0.0685 -0.0538 -0.0000 0.0009 -0.5767 -0.7719
Orbital 8
1 F :dxy -3.7964
2 F :dxy 15.3408
3 F :dxy -0.4924
4 F :fxyz 0.0147
5 F :fxyz -0.0264
6 F :g500 -1.6303
7 F :g500 -1.6303
8 F :g500 -1.6356
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Wed Jan 22 20:01:04 2020
Host name : nazare073.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -198.8585219975294649
Iter. 1: Coupled cluster CC2 energy : -198.8584943580097786
Iter. 2: Coupled cluster CC2 energy : -198.8607166415010568
Iter. 3: Coupled cluster CC2 energy : -198.8609017293921397
Iter. 4: Coupled cluster CC2 energy : -198.8608420982706946
Iter. 5: Coupled cluster CC2 energy : -198.8608400369888329
Iter. 6: Coupled cluster CC2 energy : -198.8608409159739381
Iter. 7: Coupled cluster CC2 energy : -198.8608409926270326
Iter. 8: Coupled cluster CC2 energy : -198.8608409669614332
Iter. 9: Coupled cluster CC2 energy : -198.8608409671796551
CC2 energy converged to within 0.10D-07 is -198.860840967180
Final 2-norm of the CC vector function: 1.93406175D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.2536794596
Total MP2 energy: -198.8585219975
Total CC2 energy: -198.8608409672
+--------------------------------------------+
! 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.183
Start vector guessed from diagonal
... selected element no.168
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 0.7691076621 20.9284840918
2 0.8360018239 22.7487668299
3 1.0469543375 28.4890767282
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.091733305095062
@@ 1 2 -198.024839143298806
@@ 1 3 -197.813886629671998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2420 %
Double Excitation Contribution : 2.7580 %
||T1||/||T2|| : 5.9378
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 | | -0.694435 |
| 7 7 | 1 1 | 183 | | 0.694435 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.048605 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.048605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197223
Printed all double excitations greater than 0.033215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4190 %
Double Excitation Contribution : 3.5810 %
||T1||/||T2|| : 5.1890
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 | | 0.681554 |
| 7 7 | 1 1 | 183 | | 0.681554 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.050761 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.083949 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.050761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5762 %
Double Excitation Contribution : 3.4238 %
||T1||/||T2|| : 5.3110
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 | | 0.954684 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.042710 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.055236 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.055236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196546
Printed all double excitations greater than 0.037007
--------------------------
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.183
Start vector guessed from diagonal
... selected element no.168
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 0.7332757166 19.9534472555
2 0.7546792464 20.5358669295
3 0.9935673522 27.0363429592
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.127565250606580
@@ 1 2 -198.106161720763282
@@ 1 3 -197.867273614977904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0958 %
Double Excitation Contribution (+/-): 0.4197 % / 0.4845 %
||T1||/||T2|| : 10.4690
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 | | 0.689221 |
| 7 7 | 1 1 | 183 | | 0.689221 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.034544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9692 %
Double Excitation Contribution (+/-): 0.3105 % / 0.7204 %
||T1||/||T2|| : 9.7984
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 | | 0.698142 |
| 7 7 | 1 1 | 183 | | -0.698142 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.039830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8690 %
Double Excitation Contribution (+/-): 0.3894 % / 0.7416 %
||T1||/||T2|| : 9.3497
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 | | 0.960075 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.026926 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.026926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021270
*******************************************************************************
--------------------------
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. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5032584385 13.6943587268
2 0.9317439531 25.3540426935
3 1.0754076218 29.2633299798
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.357582528683764
@@ 2 2 -197.929097014066031
@@ 2 3 -197.785433345354875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3504 %
Double Excitation Contribution : 3.6496 %
||T1||/||T2|| : 5.1381
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 | | 0.974924 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | -0.038266 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.042108 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.076103 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.064673 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.042944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196317
Printed all double excitations greater than 0.038208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6881 %
Double Excitation Contribution : 2.3119 %
||T1||/||T2|| : 6.5004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.764653 |
| 5 6 | 3 1 | 113 | | -0.592745 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.030758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4670 %
Double Excitation Contribution : 4.5330 %
||T1||/||T2|| : 4.5892
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 | | 0.837579 |
| 2 1 | 1 3 | 31 | | 0.439039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | -0.045361 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.054846 |
| 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | -0.047277 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.054251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.195414
Printed all double excitations greater than 0.042582
*******************************************************************************
--------------------------
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. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4860823074 13.2269724241
2 0.8765154313 23.8511981667
3 1.0448358122 28.4314287215
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.374758659786409
@@ 2 2 -197.984325535891372
@@ 2 3 -197.816005155000084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7645 %
Double Excitation Contribution (+/-): 0.4029 % / 0.8325 %
||T1||/||T2|| : 8.9410
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 | | 0.979477 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.034644 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.028321 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.031709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2694 %
Double Excitation Contribution (+/-): 0.2252 % / 0.5054 %
||T1||/||T2|| : 11.6563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.718296 |
| 5 6 | 3 1 | 113 | | -0.649383 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 11 11 1 3 | 56 65 | (-) 9400 | -0.004662 |
| 1 1 2 1 | 12 11 1 3 | 57 65 | (-) 9401 | 0.003971 |
| 6 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.005706 |
| 6 1 5 1 | 6 8 2 3 | 101 62 | (+) 9007 | -0.006321 |
| 6 1 5 1 | 12 12 2 3 | 107 66 | (+) 9597 | -0.003584 |
| 5 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.004508 |
| 5 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.003926 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | (+) 9033 | 0.004731 |
| 2 3 1 3 | 2 3 2 1 | 17 99 | (-) 14325 | 0.004662 |
| 2 3 1 3 | 3 3 2 1 | 18 99 | (-) 14326 | -0.003971 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | (+) 21767 | 0.005200 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | (-) 21767 | -0.006317 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.006046 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | (-) 21922 | 0.003863 |
| 2 5 1 5 | 12 12 2 2 | 27 151 | (+) 21927 | -0.004143 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.006250 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.008771 |
| 2 5 1 5 | 5 13 1 2 | 5 152 | (+) 22051 | 0.004411 |
| 2 5 1 5 | 5 13 1 2 | 5 152 | (-) 22051 | -0.004184 |
| 2 5 1 5 | 14 14 1 2 | 14 153 | (-) 22206 | -0.004212 |
| 2 5 1 5 | 14 16 2 2 | 29 155 | (+) 22513 | -0.003433 |
| 2 5 1 5 | 14 16 2 2 | 29 155 | (-) 22513 | 0.005528 |
| 2 5 1 5 | 15 16 2 2 | 30 155 | (-) 22514 | 0.004728 |
| 2 5 1 5 | 3 16 3 2 | 33 155 | (-) 22517 | 0.005627 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | (+) 22641 | -0.007771 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | (-) 22641 | 0.008507 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | (+) 22642 | 0.004828 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | (-) 22642 | -0.005583 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | (-) 21810 | -0.003473 |
| 1 5 2 5 | 13 11 1 2 | 58 150 | (-) 21812 | 0.005857 |
| 1 5 2 5 | 4 12 1 2 | 49 151 | (-) 21949 | 0.006584 |
| 1 5 2 5 | 5 12 1 2 | 50 151 | (+) 21950 | 0.007736 |
| 1 5 2 5 | 6 12 1 2 | 51 151 | (-) 21951 | 0.003916 |
| 1 5 2 5 | 8 12 1 2 | 53 151 | (+) 21953 | -0.003951 |
| 1 5 2 5 | 19 12 1 2 | 64 151 | (+) 21964 | -0.004800 |
| 1 5 2 5 | 19 12 1 2 | 64 151 | (-) 21964 | 0.005739 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | (-) 22247 | 0.004482 |
| 1 5 2 5 | 19 15 1 2 | 64 154 | (-) 22402 | -0.004523 |
| 1 5 2 5 | 20 15 1 2 | 65 154 | (-) 22403 | 0.003852 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | (+) 22540 | -0.006278 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | (-) 22540 | 0.006134 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | (+) 22542 | -0.004793 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | (-) 22542 | 0.004418 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | (+) 22555 | -0.005678 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | (-) 22555 | 0.006271 |
| 4 5 3 5 | 4 13 1 2 | 76 152 | (+) 22122 | -0.003805 |
| 4 5 3 5 | 6 13 1 2 | 78 152 | (+) 22124 | 0.003913 |
| 4 5 3 5 | 1 16 1 2 | 73 155 | (+) 22557 | -0.003972 |
| 4 5 3 5 | 1 16 1 2 | 73 155 | (-) 22557 | 0.004514 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.008149 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.007458 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.010260 |
| 6 5 5 5 | 5 11 2 2 | 100 150 | (-) 21854 | 0.003729 |
| 6 5 5 5 | 12 12 2 2 | 107 151 | (-) 22007 | 0.004815 |
| 6 5 5 5 | 14 12 2 2 | 109 151 | (-) 22009 | -0.003420 |
| 6 5 5 5 | 5 13 2 2 | 100 152 | (+) 22146 | -0.007249 |
| 6 5 5 5 | 6 13 2 2 | 101 152 | (+) 22147 | -0.005478 |
| 6 5 5 5 | 7 13 2 2 | 102 152 | (+) 22148 | -0.006844 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.003744 |
| 5 5 6 5 | 8 10 1 2 | 118 149 | (+) 21726 | 0.003847 |
| 5 5 6 5 | 8 10 1 2 | 118 149 | (-) 21726 | -0.003504 |
| 5 5 6 5 | 11 10 1 2 | 121 149 | (+) 21729 | 0.003692 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.010448 |
| 5 5 6 5 | 26 12 1 2 | 136 151 | (-) 22036 | -0.005780 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | (-) 22161 | 0.004121 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | (+) 22598 | -0.005050 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | (-) 22598 | 0.004565 |
| 5 5 6 5 | 6 16 1 2 | 116 155 | (+) 22600 | 0.003483 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (+) 21752 | 0.004216 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.006418 |
| 8 5 7 5 | 4 16 1 2 | 142 155 | (-) 22626 | 0.007169 |
| 8 5 7 5 | 5 16 1 2 | 143 155 | (-) 22627 | -0.004590 |
| 2 7 1 7 | 10 6 2 1 | 25 188 | (-) 27327 | 0.004523 |
| 2 7 1 7 | 11 6 2 1 | 26 188 | (-) 27328 | -0.003852 |
| 4 3 1 1 | 8 7 3 3 | 24 37 | (+) 32386 | 0.004987 |
| 4 3 1 1 | 8 10 2 3 | 16 40 | (+) 32678 | 0.005609 |
| 4 3 1 1 | 1 10 3 3 | 17 40 | (+) 32679 | -0.004877 |
| 4 3 1 1 | 8 13 1 3 | 8 43 | (+) 32970 | -0.003511 |
| 3 3 2 1 | 1 7 1 3 | 25 37 | (+) 32387 | -0.004424 |
| 8 3 5 1 | 8 8 2 3 | 70 38 | (+) 32532 | 0.006044 |
| 7 3 6 1 | 1 8 1 3 | 71 38 | (+) 32533 | -0.005636 |
| 2 7 3 5 | 2 9 1 2 | 41 104 | (-) 39103 | 0.003825 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | (+) 52570 | -0.005540 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | (-) 52570 | 0.006465 |
| 6 5 1 1 | 11 8 1 3 | 11 64 | (-) 52571 | -0.003757 |
| 6 5 1 1 | 5 9 2 3 | 20 65 | (-) 52726 | 0.007122 |
| 6 5 1 1 | 6 9 2 3 | 21 65 | (-) 52727 | -0.008178 |
| 6 5 1 1 | 8 9 2 3 | 23 65 | (-) 52729 | -0.006388 |
| 6 5 1 1 | 1 10 1 3 | 1 66 | (-) 52853 | -0.005775 |
| 6 5 1 1 | 2 10 1 3 | 2 66 | (-) 52854 | -0.005369 |
| 5 5 2 1 | 7 8 1 3 | 52 64 | (-) 52612 | 0.007075 |
| 5 5 2 1 | 11 8 1 3 | 56 64 | (-) 52616 | 0.003971 |
| 5 5 2 1 | 2 9 1 3 | 47 65 | (-) 52753 | -0.006962 |
| 5 5 2 1 | 3 9 1 3 | 48 65 | (-) 52754 | 0.003984 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | (+) 52768 | 0.004910 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | (-) 52768 | -0.005651 |
| 8 5 3 1 | 6 8 1 3 | 79 64 | (-) 52639 | 0.007681 |
| 8 5 3 1 | 7 8 1 3 | 80 64 | (-) 52640 | 0.007114 |
| 8 5 3 1 | 8 8 1 3 | 81 64 | (-) 52641 | 0.007345 |
| 2 5 5 1 | 4 7 1 3 | 85 63 | (-) 52499 | 0.003511 |
| 2 5 5 1 | 6 7 1 3 | 87 63 | (-) 52501 | -0.007540 |
| 2 5 5 1 | 2 8 1 3 | 83 64 | (-) 52643 | -0.004403 |
| 2 5 5 1 | 13 8 1 3 | 94 64 | (-) 52654 | 0.006427 |
| 2 5 5 1 | 14 8 1 3 | 95 64 | (-) 52655 | 0.006146 |
| 2 5 5 1 | 15 8 1 3 | 96 64 | (-) 52656 | 0.006089 |
| 2 5 5 1 | 2 8 2 3 | 98 64 | (-) 52658 | -0.003706 |
| 2 5 5 1 | 8 9 2 3 | 104 65 | (-) 52810 | -0.006671 |
| 2 5 5 1 | 12 9 2 3 | 108 65 | (-) 52814 | -0.003495 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | (-) 52528 | -0.007171 |
| 1 5 6 1 | 4 7 1 3 | 115 63 | (-) 52529 | 0.008168 |
| 1 5 6 1 | 6 7 1 3 | 117 63 | (-) 52531 | 0.006967 |
| 1 5 6 1 | 26 8 1 3 | 137 64 | (-) 52697 | -0.003425 |
| 1 5 6 1 | 27 8 1 3 | 138 64 | (+) 52698 | -0.004213 |
| 1 5 6 1 | 20 9 1 3 | 131 65 | (-) 52837 | -0.008470 |
| 1 5 6 1 | 21 9 1 3 | 132 65 | (-) 52838 | -0.005796 |
| 1 5 6 1 | 22 9 1 3 | 133 65 | (-) 52839 | -0.007434 |
| 1 5 6 1 | 13 11 1 3 | 124 67 | (+) 53122 | 0.005483 |
| 1 5 6 1 | 14 11 1 3 | 125 67 | (+) 53123 | -0.004471 |
| 4 5 7 1 | 3 7 1 3 | 141 63 | (-) 52555 | 0.007894 |
| 4 5 7 1 | 4 7 1 3 | 142 63 | (-) 52556 | -0.004596 |
| 4 5 7 1 | 1 8 1 3 | 139 64 | (-) 52699 | 0.005067 |
| 4 5 7 1 | 8 9 1 3 | 146 65 | (-) 52852 | -0.005319 |
| 5 1 2 5 | 25 18 1 2 | 70 159 | (-) 66500 | 0.003979 |
| 2 1 5 5 | 6 11 2 2 | 102 152 | (-) 65510 | 0.003480 |
| 2 1 5 5 | 9 17 2 2 | 105 158 | (-) 66389 | 0.004087 |
| 2 1 5 5 | 4 18 1 2 | 85 159 | (+) 66515 | -0.004031 |
| 2 1 5 5 | 4 18 1 2 | 85 159 | (-) 66515 | 0.003907 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.005256 |
| 1 1 6 5 | 26 10 1 2 | 137 151 | (-) 65399 | 0.006178 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | (+) 65525 | -0.003878 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | (-) 65525 | 0.004606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.003419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6917 %
Double Excitation Contribution (+/-): 0.4139 % / 0.8944 %
||T1||/||T2|| : 8.6854
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 | | 0.757987 |
| 2 1 | 1 3 | 31 | | 0.444190 |
| 5 6 | 3 1 | 113 | | -0.360087 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 17 8 1 3 | 127 62 | (-) 9033 | 0.023154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022876
*******************************************************************************
--------------------------
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. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5032584385 13.6943587268
2 0.9317439531 25.3540426935
3 1.0754076218 29.2633299798
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.357582528683764
@@ 3 2 -197.929097014066002
@@ 3 3 -197.785433345354903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3504 %
Double Excitation Contribution : 3.6496 %
||T1||/||T2|| : 5.1381
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 | | 0.974924 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.042108 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.064673 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.076103 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | -0.038266 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.042944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196317
Printed all double excitations greater than 0.038208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6881 %
Double Excitation Contribution : 2.3119 %
||T1||/||T2|| : 6.5004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.764653 |
| 5 7 | 3 1 | 121 | | -0.592745 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.030758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4670 %
Double Excitation Contribution : 4.5330 %
||T1||/||T2|| : 4.5892
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 | | 0.837579 |
| 3 1 | 1 3 | 31 | | 0.439039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | -0.045361 |
| 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | -0.047277 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.054846 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.054251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.195414
Printed all double excitations greater than 0.042582
*******************************************************************************
--------------------------
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. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4860823074 13.2269724241
2 0.8765154313 23.8511981667
3 1.0448358122 28.4314287215
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.374758659786409
@@ 3 2 -197.984325535891372
@@ 3 3 -197.816005155000056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7645 %
Double Excitation Contribution (+/-): 0.4029 % / 0.8325 %
||T1||/||T2|| : 8.9410
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 | | 0.979477 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.031709 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.034644 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.028321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2694 %
Double Excitation Contribution (+/-): 0.2252 % / 0.5054 %
||T1||/||T2|| : 11.6563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.718296 |
| 5 7 | 3 1 | 121 | | -0.649383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 22 2 3 | 26 76 | (-) 10976 | 0.004662 |
| 3 1 1 1 | 12 22 2 3 | 27 76 | (-) 10977 | -0.003971 |
| 1 1 3 1 | 17 19 1 3 | 70 73 | (+) 10582 | 0.005706 |
| 1 1 3 1 | 18 19 1 3 | 71 73 | (+) 10583 | -0.006321 |
| 1 1 3 1 | 24 23 1 3 | 77 77 | (+) 11173 | -0.003584 |
| 7 1 5 1 | 5 8 2 3 | 100 62 | (-) 9006 | 0.004662 |
| 7 1 5 1 | 6 8 2 3 | 101 62 | (-) 9007 | -0.003971 |
| 8 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.004508 |
| 8 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.003926 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | (+) 10624 | 0.004731 |
| 3 5 1 5 | 11 22 2 2 | 26 161 | (-) 23386 | -0.003473 |
| 3 5 1 5 | 13 22 2 2 | 28 161 | (-) 23388 | 0.005857 |
| 3 5 1 5 | 4 23 2 2 | 19 162 | (+) 23525 | -0.004800 |
| 3 5 1 5 | 4 23 2 2 | 19 162 | (-) 23525 | 0.005739 |
| 3 5 1 5 | 4 23 3 2 | 34 162 | (-) 23540 | 0.006584 |
| 3 5 1 5 | 5 23 3 2 | 35 162 | (+) 23541 | 0.007736 |
| 3 5 1 5 | 6 23 3 2 | 36 162 | (-) 23542 | 0.003916 |
| 3 5 1 5 | 8 23 3 2 | 38 162 | (+) 23544 | -0.003951 |
| 3 5 1 5 | 10 25 1 2 | 10 164 | (-) 23808 | 0.004482 |
| 3 5 1 5 | 4 26 3 2 | 34 165 | (-) 23978 | 0.004523 |
| 3 5 1 5 | 5 26 3 2 | 35 165 | (-) 23979 | -0.003852 |
| 3 5 1 5 | 3 27 1 2 | 3 166 | (-) 24093 | 0.005627 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | (+) 24116 | -0.005678 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | (-) 24116 | 0.006271 |
| 3 5 1 5 | 13 27 2 2 | 28 166 | (+) 24118 | -0.003972 |
| 3 5 1 5 | 13 27 2 2 | 28 166 | (-) 24118 | 0.004514 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | (+) 24131 | -0.006278 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | (-) 24131 | 0.006134 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | (+) 24133 | -0.004793 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | (-) 24133 | 0.004418 |
| 4 5 2 5 | 1 24 1 2 | 46 163 | (+) 23698 | -0.003805 |
| 4 5 2 5 | 3 24 1 2 | 48 163 | (+) 23700 | 0.003913 |
| 1 5 3 5 | 4 11 1 2 | 57 150 | (-) 21811 | 0.004523 |
| 1 5 3 5 | 5 11 1 2 | 58 150 | (-) 21812 | -0.003852 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.010260 |
| 1 5 3 5 | 2 22 1 2 | 55 161 | (-) 23415 | 0.003729 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.008149 |
| 1 5 3 5 | 24 23 1 2 | 77 162 | (-) 23583 | 0.004815 |
| 1 5 3 5 | 26 23 1 2 | 79 162 | (-) 23585 | -0.003420 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | (-) 23722 | 0.004121 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.003744 |
| 7 5 5 5 | 8 21 1 2 | 88 160 | (+) 23302 | 0.003847 |
| 7 5 5 5 | 8 21 1 2 | 88 160 | (-) 23302 | -0.003504 |
| 7 5 5 5 | 11 21 1 2 | 91 160 | (+) 23305 | 0.003692 |
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.008771 |
| 7 5 5 5 | 11 23 2 2 | 106 162 | (-) 23612 | -0.004184 |
| 7 5 5 5 | 5 24 1 2 | 85 163 | (+) 23737 | -0.007249 |
| 7 5 5 5 | 6 24 1 2 | 86 163 | (+) 23738 | -0.005478 |
| 7 5 5 5 | 7 24 1 2 | 87 163 | (+) 23739 | -0.006844 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | (+) 24174 | -0.005050 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | (-) 24174 | 0.004565 |
| 7 5 5 5 | 6 27 1 2 | 86 166 | (+) 24176 | 0.003483 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | (+) 23328 | 0.005200 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | (-) 23328 | -0.006317 |
| 8 5 6 5 | 2 27 1 2 | 112 166 | (-) 24202 | 0.008507 |
| 8 5 6 5 | 3 27 1 2 | 113 166 | (-) 24203 | -0.005583 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (+) 23343 | 0.004216 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.006418 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.006046 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (-) 23498 | 0.003863 |
| 5 5 7 5 | 25 22 1 2 | 143 161 | (+) 23503 | -0.004143 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.010448 |
| 5 5 7 5 | 3 23 1 2 | 121 162 | (-) 23627 | -0.005780 |
| 5 5 7 5 | 12 24 1 2 | 130 163 | (-) 23782 | -0.004212 |
| 5 5 7 5 | 27 26 1 2 | 145 165 | (+) 24089 | -0.003433 |
| 5 5 7 5 | 27 26 1 2 | 145 165 | (-) 24089 | 0.005528 |
| 5 5 7 5 | 28 26 1 2 | 146 165 | (-) 24090 | 0.004728 |
| 5 5 7 5 | 9 27 1 2 | 127 166 | (-) 24217 | 0.007169 |
| 5 5 7 5 | 10 27 1 2 | 128 166 | (-) 24218 | -0.004590 |
| 4 1 1 2 | 6 14 1 1 | 6 59 | (+) 34568 | 0.004987 |
| 4 1 1 2 | 7 14 1 1 | 7 59 | (+) 34569 | -0.004424 |
| 2 1 3 2 | 13 15 1 1 | 52 60 | (+) 34714 | 0.006044 |
| 2 1 3 2 | 14 15 1 1 | 53 60 | (+) 34715 | -0.005636 |
| 6 1 7 2 | 13 16 1 1 | 98 61 | (+) 34860 | 0.005609 |
| 6 1 7 2 | 14 16 1 1 | 99 61 | (+) 34861 | -0.004877 |
| 6 1 7 2 | 5 19 1 1 | 90 64 | (+) 35152 | -0.003511 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.007458 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.006250 |
| 4 5 1 6 | 7 16 3 1 | 23 126 | (-) 41285 | 0.003825 |
| 3 5 2 6 | 1 16 1 1 | 25 126 | (+) 41287 | 0.007771 |
| 8 5 5 6 | 6 17 2 1 | 68 127 | (+) 41430 | -0.004411 |
| 7 5 6 6 | 1 17 1 1 | 71 127 | (+) 41433 | -0.004828 |
| 7 5 1 1 | 15 19 2 3 | 30 75 | (-) 54196 | 0.007075 |
| 7 5 1 1 | 4 19 3 3 | 34 75 | (-) 54200 | 0.003971 |
| 7 5 1 1 | 1 20 1 3 | 1 76 | (-) 54313 | -0.006388 |
| 7 5 1 1 | 10 20 2 3 | 25 76 | (-) 54337 | -0.005651 |
| 7 5 1 1 | 10 20 3 3 | 40 76 | (-) 54352 | -0.006962 |
| 7 5 1 1 | 11 20 3 3 | 41 76 | (-) 54353 | 0.003984 |
| 5 5 3 1 | 10 18 1 3 | 63 74 | (-) 54083 | 0.003511 |
| 5 5 3 1 | 12 18 1 3 | 65 74 | (-) 54085 | -0.007540 |
| 5 5 3 1 | 4 19 1 3 | 57 75 | (-) 54223 | 0.006427 |
| 5 5 3 1 | 5 19 1 3 | 58 75 | (-) 54224 | 0.006146 |
| 5 5 3 1 | 6 19 1 3 | 59 75 | (-) 54225 | 0.006089 |
| 5 5 3 1 | 8 19 1 3 | 61 75 | (-) 54227 | -0.003706 |
| 5 5 3 1 | 19 19 1 3 | 72 75 | (-) 54238 | 0.007681 |
| 5 5 3 1 | 20 19 1 3 | 73 75 | (-) 54239 | 0.007114 |
| 5 5 3 1 | 21 19 1 3 | 74 75 | (-) 54240 | 0.007345 |
| 5 5 3 1 | 23 19 1 3 | 76 75 | (-) 54242 | -0.004403 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | (-) 54112 | -0.007171 |
| 3 5 5 1 | 12 18 1 3 | 93 74 | (-) 54113 | 0.008168 |
| 3 5 5 1 | 14 18 1 3 | 95 74 | (-) 54115 | 0.006967 |
| 3 5 5 1 | 1 20 1 3 | 82 76 | (-) 54394 | -0.006671 |
| 3 5 5 1 | 5 20 1 3 | 86 76 | (-) 54398 | -0.003495 |
| 3 5 5 1 | 13 20 2 3 | 109 76 | (-) 54421 | -0.005319 |
| 3 5 5 1 | 14 20 2 3 | 110 76 | (-) 54422 | -0.005775 |
| 3 5 5 1 | 15 20 2 3 | 111 76 | (-) 54423 | -0.005369 |
| 3 5 5 1 | 6 22 2 3 | 102 78 | (+) 54706 | 0.005483 |
| 3 5 5 1 | 7 22 2 3 | 103 78 | (+) 54707 | -0.004471 |
| 4 5 6 1 | 8 18 1 3 | 119 74 | (-) 54139 | 0.006465 |
| 4 5 6 1 | 4 19 1 3 | 115 75 | (-) 54281 | -0.003425 |
| 4 5 6 1 | 5 19 1 3 | 116 75 | (+) 54282 | -0.004213 |
| 4 5 6 1 | 6 19 1 3 | 117 75 | (-) 54283 | 0.005067 |
| 1 5 7 1 | 1 18 1 3 | 120 74 | (-) 54140 | -0.003757 |
| 1 5 7 1 | 15 18 1 3 | 134 74 | (-) 54154 | 0.007894 |
| 1 5 7 1 | 16 18 1 3 | 135 74 | (-) 54155 | -0.004596 |
| 1 5 7 1 | 25 19 1 3 | 144 75 | (-) 54310 | 0.007122 |
| 1 5 7 1 | 26 19 1 3 | 145 75 | (-) 54311 | -0.008178 |
| 1 5 7 1 | 5 20 1 3 | 124 76 | (-) 54436 | -0.008470 |
| 1 5 7 1 | 6 20 1 3 | 125 76 | (-) 54437 | -0.005796 |
| 1 5 7 1 | 7 20 1 3 | 126 76 | (-) 54438 | -0.007434 |
| 5 1 3 5 | 27 22 1 2 | 80 163 | (-) 67094 | 0.004606 |
| 3 1 5 5 | 14 22 1 2 | 95 163 | (-) 67109 | 0.003480 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.005256 |
| 4 1 6 5 | 4 21 1 2 | 115 162 | (-) 66983 | 0.006178 |
| 8 2 2 6 | 3 2 1 1 | 48 170 | (-) 68084 | 0.003907 |
| 5 2 3 6 | 10 2 1 1 | 63 170 | (-) 68099 | 0.003979 |
| 3 2 5 6 | 2 1 1 1 | 83 169 | (-) 67973 | 0.004087 |
| 6 5 3 2 | 2 13 1 1 | 41 58 | (+) 78011 | 0.005540 |
| 6 5 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.004910 |
| 4 1 5 6 | 6 16 2 1 | 68 127 | (+) 84938 | 0.003878 |
| 3 1 6 6 | 3 16 1 1 | 73 127 | (+) 84943 | 0.004031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.003419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6917 %
Double Excitation Contribution (+/-): 0.4139 % / 0.8944 %
||T1||/||T2|| : 8.6854
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 | | 0.757987 |
| 3 1 | 1 3 | 31 | | 0.444190 |
| 5 7 | 3 1 | 121 | | -0.360087 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 2 19 1 3 | 112 73 | (-) 10624 | 0.023154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022876
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7686033164 20.9147601483
2 0.7691073114 20.9284745486
3 1.1399874035 31.0206352310
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.092237650753731
@@ 4 2 -198.091733655801022
@@ 4 3 -197.720853563686404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8979 %
Double Excitation Contribution : 3.1021 %
||T1||/||T2|| : 5.5890
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 | | -0.692629 |
| 7 6 | 1 1 | 71 | | 0.692730 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.044183 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.044182 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.044176 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.044176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6968 %
Double Excitation Contribution : 3.3032 %
||T1||/||T2|| : 5.4105
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 | | 0.692495 |
| 7 6 | 1 1 | 71 | | 0.692475 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.050314 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.046618 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.046620 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.050316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196669
Printed all double excitations greater than 0.036349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1266 %
Double Excitation Contribution : 4.8734 %
||T1||/||T2|| : 4.4181
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 | | 0.687080 |
| 3 2 | 1 1 | 25 | | 0.687125 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 4 25 2 3 | 66 79 | 29182 | -0.044805 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | 26212 | -0.044809 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.044291 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.044289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195066
Printed all double excitations greater than 0.044151
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7546801393 20.5358912275
2 0.7689990771 20.9255293436
3 1.1322301183 30.8095487629
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.106160827830195
@@ 4 2 -198.091841890097555
@@ 4 3 -197.728610848889531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9692 %
Double Excitation Contribution (+/-): 0.3105 % / 0.7203 %
||T1||/||T2|| : 9.7986
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 | | 0.698145 |
| 7 6 | 1 1 | 71 | | 0.698139 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.020838 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.020839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8803 %
Double Excitation Contribution (+/-): 0.3250 % / 0.7947 %
||T1||/||T2|| : 9.3972
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 | | -0.699828 |
| 7 6 | 1 1 | 71 | | 0.699834 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.024197 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.024197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3560 %
Double Excitation Contribution (+/-): 0.4962 % / 1.1479 %
||T1||/||T2|| : 7.7347
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 | | 0.696497 |
| 3 2 | 1 1 | 25 | | 0.696528 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 3 1 1 2 | 113 16 | (+) 2303 | -0.005846 |
| 8 2 6 1 | 3 1 1 2 | 113 16 | (-) 2303 | -0.005868 |
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | -0.013585 |
| 8 2 6 1 | 3 1 1 3 | 113 31 | (+) 4493 | 0.015287 |
| 8 2 6 1 | 5 1 1 3 | 115 31 | (+) 4495 | 0.009691 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 7786 | -0.005347 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 8076 | -0.006490 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 8076 | -0.005347 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.013584 |
| 3 5 1 6 | 1 11 2 1 | 16 121 | (+) 17536 | -0.005845 |
| 3 5 1 6 | 1 11 2 1 | 16 121 | (-) 17536 | 0.005868 |
| 3 5 1 6 | 1 11 3 1 | 31 121 | (+) 17551 | 0.015286 |
| 3 5 1 6 | 1 13 3 1 | 31 123 | (+) 17843 | 0.009691 |
| 4 1 1 1 | 2 22 2 2 | 10 49 | (-) 26126 | 0.013707 |
| 4 1 1 1 | 4 22 2 2 | 12 49 | (-) 26128 | 0.007312 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.019378 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (-) 26227 | 0.020914 |
| 4 1 1 1 | 4 23 2 2 | 12 50 | (+) 26228 | 0.009339 |
| 4 1 1 1 | 4 23 2 2 | 12 50 | (-) 26228 | -0.008796 |
| 4 1 1 1 | 6 24 2 3 | 14 78 | (+) 29030 | 0.005455 |
| 4 1 1 1 | 7 25 3 3 | 23 79 | (+) 29139 | -0.006777 |
| 4 1 1 1 | 7 25 3 3 | 23 79 | (-) 29139 | 0.009352 |
| 3 1 2 1 | 1 22 1 2 | 25 49 | (-) 26141 | 0.013177 |
| 3 1 2 1 | 3 22 1 2 | 27 49 | (+) 26143 | -0.008774 |
| 3 1 2 1 | 3 22 1 2 | 27 49 | (-) 26143 | 0.007576 |
| 3 1 2 1 | 14 24 1 3 | 38 78 | (+) 29054 | -0.008134 |
| 3 1 2 1 | 14 24 1 3 | 38 78 | (-) 29054 | 0.011199 |
| 3 1 2 1 | 15 24 1 3 | 39 78 | (+) 29055 | -0.006798 |
| 3 1 2 1 | 15 24 1 3 | 39 78 | (-) 29055 | 0.007311 |
| 3 1 2 1 | 1 25 1 3 | 25 79 | (-) 29141 | -0.007410 |
| 2 1 3 1 | 3 24 1 3 | 42 78 | (+) 29058 | -0.006349 |
| 2 1 3 1 | 3 24 1 3 | 42 78 | (-) 29058 | 0.007132 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.019377 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (-) 29167 | 0.020914 |
| 2 1 3 1 | 13 25 1 3 | 52 79 | (+) 29168 | 0.009338 |
| 2 1 3 1 | 13 25 1 3 | 52 79 | (-) 29168 | -0.008796 |
| 8 1 5 1 | 5 21 1 2 | 59 48 | (+) 26075 | 0.005455 |
| 8 1 5 1 | 6 22 2 2 | 68 49 | (+) 26184 | -0.006777 |
| 8 1 5 1 | 6 22 2 2 | 68 49 | (-) 26184 | 0.009352 |
| 8 1 5 1 | 8 22 2 2 | 70 49 | (-) 26186 | -0.007410 |
| 8 1 5 1 | 3 24 2 3 | 65 78 | (-) 29081 | 0.013176 |
| 8 1 5 1 | 5 24 2 3 | 67 78 | (-) 29083 | 0.007575 |
| 8 1 5 1 | 4 25 2 3 | 66 79 | (+) 29182 | -0.007346 |
| 8 1 5 1 | 4 25 2 3 | 66 79 | (-) 29182 | 0.022761 |
| 8 1 5 1 | 5 25 2 3 | 67 79 | (-) 29183 | -0.009794 |
| 7 1 6 1 | 13 21 1 2 | 83 48 | (+) 26099 | -0.008135 |
| 7 1 6 1 | 13 21 1 2 | 83 48 | (-) 26099 | 0.011199 |
| 7 1 6 1 | 14 21 1 2 | 84 48 | (+) 26100 | -0.006798 |
| 7 1 6 1 | 14 21 1 2 | 84 48 | (-) 26100 | 0.007311 |
| 7 1 6 1 | 10 24 1 3 | 80 78 | (-) 29096 | 0.013706 |
| 7 1 6 1 | 12 24 1 3 | 82 78 | (-) 29098 | 0.007311 |
| 6 1 7 1 | 2 21 1 2 | 87 48 | (+) 26103 | -0.006350 |
| 6 1 7 1 | 2 21 1 2 | 87 48 | (-) 26103 | 0.007132 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | (+) 26212 | -0.007345 |
| 6 1 7 1 | 11 22 1 2 | 96 49 | (-) 26212 | 0.022761 |
| 6 1 7 1 | 12 22 1 2 | 97 49 | (-) 26213 | -0.009795 |
| 8 2 5 2 | 5 1 1 1 | 59 82 | (+) 29475 | 0.008773 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.011885 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.011882 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | -0.013219 |
| 8 1 1 5 | 3 26 3 1 | 19 140 | (-) 76251 | 0.014956 |
| 8 1 1 5 | 5 26 3 1 | 21 140 | (-) 76253 | 0.010799 |
| 8 1 1 5 | 2 27 1 1 | 2 141 | (+) 76334 | -0.010589 |
| 8 1 1 5 | 2 27 1 1 | 2 141 | (-) 76334 | 0.013258 |
| 8 1 1 5 | 6 27 1 1 | 6 141 | (-) 76338 | 0.005681 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.018501 |
| 7 1 2 5 | 6 27 1 1 | 30 141 | (-) 76362 | 0.013322 |
| 7 1 2 5 | 7 27 1 1 | 31 141 | (-) 76363 | 0.011380 |
| 7 1 2 5 | 9 27 1 1 | 33 141 | (-) 76365 | -0.006064 |
| 6 1 3 5 | 6 26 1 1 | 45 140 | (-) 76277 | 0.014542 |
| 6 1 3 5 | 7 26 1 1 | 46 140 | (-) 76278 | -0.006634 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.014542 |
| 6 1 3 5 | 6 27 1 1 | 45 141 | (+) 76377 | -0.010816 |
| 6 1 3 5 | 6 27 1 1 | 45 141 | (-) 76377 | 0.011679 |
| 6 1 3 5 | 7 27 1 1 | 46 141 | (+) 76378 | -0.008488 |
| 6 1 3 5 | 7 27 1 1 | 46 141 | (-) 76378 | 0.009719 |
| 4 1 5 5 | 6 26 1 1 | 60 140 | (-) 76292 | 0.011717 |
| 4 1 5 5 | 7 26 1 1 | 61 140 | (-) 76293 | -0.005399 |
| 2 1 7 5 | 4 25 1 1 | 89 139 | (-) 76221 | 0.005279 |
| 2 1 7 5 | 6 25 1 1 | 91 139 | (-) 76223 | -0.011797 |
| 8 2 1 6 | 7 2 2 1 | 15 170 | (-) 79247 | 0.011717 |
| 8 2 1 6 | 8 2 2 1 | 16 170 | (-) 79248 | -0.005399 |
| 8 2 1 6 | 1 3 1 1 | 1 171 | (-) 79333 | 0.009718 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.018498 |
| 8 2 1 6 | 7 3 2 1 | 15 171 | (-) 79347 | 0.013321 |
| 8 2 1 6 | 8 3 2 1 | 16 171 | (-) 79348 | 0.011380 |
| 8 2 1 6 | 2 3 3 1 | 18 171 | (-) 79350 | -0.006064 |
| 7 2 2 6 | 6 2 1 1 | 30 170 | (-) 79262 | 0.014542 |
| 7 2 2 6 | 7 2 1 1 | 31 170 | (-) 79263 | -0.006634 |
| 4 2 5 6 | 5 1 1 1 | 59 169 | (-) 79191 | 0.005279 |
| 4 2 5 6 | 7 1 1 1 | 61 169 | (-) 79193 | -0.011796 |
| 3 2 6 6 | 2 2 1 1 | 72 170 | (+) 79304 | -0.010589 |
| 3 2 6 6 | 2 2 1 1 | 72 170 | (-) 79304 | 0.013258 |
| 3 2 6 6 | 6 2 1 1 | 76 170 | (-) 79308 | 0.005681 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.013218 |
| 2 2 7 6 | 4 1 1 1 | 89 169 | (-) 79221 | 0.014955 |
| 2 2 7 6 | 6 1 1 1 | 91 169 | (-) 79223 | 0.010799 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.014543 |
| 2 2 7 6 | 15 2 1 1 | 100 170 | (-) 79332 | 0.011678 |
| 2 2 7 6 | 12 4 1 1 | 97 172 | (+) 79529 | 0.010816 |
| 2 2 7 6 | 10 6 1 1 | 95 174 | (+) 79727 | 0.008487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.005129
*******************************************************************************
--------------------------
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 0.5719986621 15.5648753620
2 0.5951296923 16.1943027132
3 0.9996423692 27.2016525806
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.288842305077566
@@ 5 2 -198.265711274834672
@@ 5 3 -197.861198597990864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8184 %
Double Excitation Contribution : 3.1816 %
||T1||/||T2|| : 5.5164
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 | | 0.694010 |
| 3 7 | 1 1 | 184 | | -0.694010 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.037768 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.047474 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.048686 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.047474 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.037768 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.048686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4762 %
Double Excitation Contribution : 3.5238 %
||T1||/||T2|| : 5.2325
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 | | 0.692535 |
| 3 7 | 1 1 | 184 | | 0.692535 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.039176 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.048320 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.039318 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.049373 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.039318 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.048320 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.039176 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.049373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196445
Printed all double excitations greater than 0.037543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2008 %
Double Excitation Contribution : 3.7992 %
||T1||/||T2|| : 5.0320
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 | | 0.965588 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.061785 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.061785 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.055746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038983
*******************************************************************************
--------------------------
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 0.5432008270 14.7812464073
2 0.5621497398 15.2968725536
3 0.9802119369 26.6729236231
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.317640140156158
@@ 5 2 -198.298691227364657
@@ 5 3 -197.880629030246183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0192 %
Double Excitation Contribution (+/-): 0.3532 % / 0.6275 %
||T1||/||T2|| : 10.0479
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 | | 0.697586 |
| 3 7 | 1 1 | 184 | | 0.697586 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.021519 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.021519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9298 %
Double Excitation Contribution (+/-): 0.3346 % / 0.7356 %
||T1||/||T2|| : 9.6144
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 | | -0.700602 |
| 3 7 | 1 1 | 184 | | 0.700602 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.022060 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.022060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7173 %
Double Excitation Contribution (+/-): 0.4656 % / 0.8172 %
||T1||/||T2|| : 8.7726
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 | | 0.968002 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.026782 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.030384 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.026782 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.030384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022652
*******************************************************************************
--------------------------
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 0.5043477590 13.7240006456
2 0.6659405599 18.1211644353
3 1.0742332659 29.2313741289
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.356493208180808
@@ 6 2 -198.194900407319778
@@ 6 3 -197.786607701302358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7827 %
Double Excitation Contribution : 3.2173 %
||T1||/||T2|| : 5.4847
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 | | 0.966495 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.036502 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.052506 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.040356 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.064055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.035874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5058 %
Double Excitation Contribution : 3.4942 %
||T1||/||T2|| : 5.2554
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 | | 0.963585 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.070071 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.059623 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.041563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196475
Printed all double excitations greater than 0.037385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6295 %
Double Excitation Contribution : 5.3705 %
||T1||/||T2|| : 4.1977
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 | | 0.961465 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.059567 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.048250 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.073826 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.065268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194555
Printed all double excitations greater than 0.046349
*******************************************************************************
--------------------------
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 0.4903270933 13.3424789240
2 0.6631507427 18.0452496474
3 1.0627408073 28.9186484226
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.370513873892378
@@ 6 2 -198.197690224527179
@@ 6 3 -197.798100159896819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9379 %
Double Excitation Contribution (+/-): 0.3418 % / 0.7204 %
||T1||/||T2|| : 9.6514
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 | | 0.979584 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.022628 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.026300 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.028763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8027 %
Double Excitation Contribution (+/-): 0.3793 % / 0.8180 %
||T1||/||T2|| : 9.0843
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 | | 0.978668 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.033289 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.026957 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.030120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0905 %
Double Excitation Contribution (+/-): 0.6165 % / 1.2930 %
||T1||/||T2|| : 7.1672
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 | | 0.969675 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.029132 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.036339 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | (+) 37956 | -0.029096 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | (-) 37956 | 0.032254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198081
Printed all double excitations greater than 0.027637
*******************************************************************************
--------------------------
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 0.5043477590 13.7240006456
2 0.6659405599 18.1211644353
3 1.0742332659 29.2313741289
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.356493208180808
@@ 7 2 -198.194900407319778
@@ 7 3 -197.786607701302358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7827 %
Double Excitation Contribution : 3.2173 %
||T1||/||T2|| : 5.4847
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 | | 0.966495 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.040356 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.052506 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.036502 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.064055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.035874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5058 %
Double Excitation Contribution : 3.4942 %
||T1||/||T2|| : 5.2554
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 | | 0.963585 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.059623 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.070071 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.041563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196475
Printed all double excitations greater than 0.037385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6295 %
Double Excitation Contribution : 5.3705 %
||T1||/||T2|| : 4.1977
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 | | 0.961465 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.048250 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.059567 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.065268 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.073826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194555
Printed all double excitations greater than 0.046349
*******************************************************************************
--------------------------
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 0.4903270933 13.3424789240
2 0.6631507427 18.0452496474
3 1.0627408073 28.9186484226
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.370513873892378
@@ 7 2 -198.197690224527150
@@ 7 3 -197.798100159896876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9379 %
Double Excitation Contribution (+/-): 0.3418 % / 0.7204 %
||T1||/||T2|| : 9.6514
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 | | 0.979584 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.022628 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.026300 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.028763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8027 %
Double Excitation Contribution (+/-): 0.3793 % / 0.8180 %
||T1||/||T2|| : 9.0843
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 | | 0.978668 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.026957 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.030120 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.033289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0905 %
Double Excitation Contribution (+/-): 0.6165 % / 1.2930 %
||T1||/||T2|| : 7.1672
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 | | 0.969675 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.029132 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | (+) 54117 | -0.029096 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | (-) 54117 | 0.032254 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.036339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198081
Printed all double excitations greater than 0.027637
*******************************************************************************
--------------------------
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. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5719982151 15.5648631988
2 0.5758945879 15.6708888958
3 1.3381645797 36.4133105140
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.288842752069968
@@ 8 2 -198.284946379279660
@@ 8 3 -197.522676387492510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8184 %
Double Excitation Contribution : 3.1816 %
||T1||/||T2|| : 5.5164
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 | | 0.694011 |
| 3 6 | 1 1 | 71 | | 0.694009 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.045082 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.041382 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.041380 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.045080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9037 %
Double Excitation Contribution : 3.0963 %
||T1||/||T2|| : 5.5943
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 | | -0.694174 |
| 3 6 | 1 1 | 71 | | 0.694211 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.045012 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.039825 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.039822 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.045008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0275 %
Double Excitation Contribution : 4.9725 %
||T1||/||T2|| : 4.3716
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 | | 0.687240 |
| 7 2 | 1 1 | 25 | | 0.687271 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 3 23 2 2 | 11 50 | 67343 | -0.046086 |
| 6 1 3 1 | 12 25 1 3 | 51 79 | 70283 | -0.046087 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | 70298 | -0.049744 |
| 2 1 7 1 | 11 22 1 2 | 96 49 | 67328 | -0.049743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.044598
*******************************************************************************
--------------------------
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. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5621492129 15.2968582153
2 0.5770519789 15.7023831071
3 1.3308715261 36.2148564305
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.298691754288910
@@ 8 2 -198.283788988274580
@@ 8 3 -197.529969441090287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9297 %
Double Excitation Contribution (+/-): 0.3346 % / 0.7356 %
||T1||/||T2|| : 9.6144
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 | | 0.700601 |
| 3 6 | 1 1 | 71 | | 0.700603 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.021650 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.021649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8643 %
Double Excitation Contribution (+/-): 0.3537 % / 0.7820 %
||T1||/||T2|| : 9.3301
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 | | -0.701217 |
| 3 6 | 1 1 | 71 | | 0.701222 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.022010 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.022009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3172 %
Double Excitation Contribution (+/-): 0.5015 % / 1.1813 %
||T1||/||T2|| : 7.6436
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 | | 0.698104 |
| 7 2 | 1 1 | 25 | | 0.698117 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 15 7 1 2 | 99 15 | (-) 2871 | -0.005268 |
| 7 4 3 1 | 15 7 1 2 | 114 15 | (-) 2886 | -0.005268 |
| 7 4 3 1 | 2 8 1 2 | 101 16 | (+) 3071 | 0.005777 |
| 7 4 3 1 | 2 8 1 2 | 101 16 | (-) 3071 | 0.011738 |
| 1 4 5 1 | 2 8 1 2 | 116 16 | (+) 3086 | 0.005777 |
| 1 4 5 1 | 2 8 1 2 | 116 16 | (-) 3086 | 0.011738 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.013477 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.013195 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | 0.013477 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | 0.013194 |
| 1 3 5 2 | 15 6 1 1 | 129 30 | (+) 5871 | -0.015181 |
| 1 3 5 2 | 15 6 1 1 | 129 30 | (-) 5871 | -0.014779 |
| 1 3 5 2 | 3 6 2 1 | 144 30 | (+) 5886 | -0.015181 |
| 1 3 5 2 | 3 6 2 1 | 144 30 | (-) 5886 | -0.014778 |
| 1 3 5 2 | 17 7 1 1 | 131 31 | (+) 6071 | -0.009694 |
| 1 3 5 2 | 17 7 1 1 | 131 31 | (-) 6071 | -0.010789 |
| 1 3 5 2 | 5 7 2 1 | 146 31 | (+) 6086 | -0.009694 |
| 1 3 5 2 | 5 7 2 1 | 146 31 | (-) 6086 | -0.010788 |
| 5 2 1 3 | 1 5 3 1 | 57 44 | (-) 8571 | 0.006709 |
| 5 2 1 3 | 16 5 3 1 | 72 44 | (-) 8586 | 0.005464 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.014616 |
| 5 2 1 3 | 27 12 1 1 | 27 51 | (+) 9927 | 0.007839 |
| 5 2 1 3 | 15 12 3 1 | 71 51 | (-) 9971 | -0.010011 |
| 6 2 2 3 | 2 12 1 1 | 86 51 | (-) 9986 | -0.012871 |
| 1 2 5 3 | 14 4 2 1 | 155 43 | (+) 8471 | 0.008066 |
| 1 2 5 3 | 14 4 2 1 | 155 43 | (-) 8471 | -0.012871 |
| 2 2 6 3 | 2 4 1 1 | 170 43 | (-) 8486 | -0.010011 |
| 2 2 6 3 | 3 12 1 1 | 171 51 | (-) 10071 | 0.005464 |
| 3 2 7 3 | 3 12 1 1 | 186 51 | (-) 10086 | 0.006709 |
| 7 7 3 6 | 14 2 1 1 | 113 72 | (+) 14171 | -0.010586 |
| 7 7 3 6 | 14 2 1 1 | 113 72 | (-) 14171 | -0.013318 |
| 1 7 5 6 | 14 2 1 1 | 128 72 | (+) 14186 | -0.010586 |
| 1 7 5 6 | 14 2 1 1 | 128 72 | (-) 14186 | -0.013318 |
| 1 7 5 6 | 3 4 1 1 | 117 74 | (-) 14571 | -0.005718 |
| 1 7 5 6 | 18 4 1 1 | 132 74 | (-) 14586 | -0.005718 |
| 5 6 1 7 | 13 1 2 1 | 41 86 | (-) 16871 | -0.021015 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | -0.016768 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (-) 16886 | -0.017018 |
| 5 6 1 7 | 15 2 2 1 | 43 87 | (-) 17071 | -0.011407 |
| 5 6 1 7 | 2 2 3 1 | 58 87 | (+) 17086 | -0.008547 |
| 5 6 1 7 | 2 2 3 1 | 58 87 | (-) 17086 | -0.009721 |
| 5 6 1 7 | 17 3 2 1 | 45 88 | (-) 17271 | 0.006024 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.005373 |
| 5 6 1 7 | 1 9 3 1 | 57 94 | (-) 18471 | -0.011482 |
| 5 6 1 7 | 16 9 3 1 | 72 94 | (-) 18486 | -0.013200 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.005373 |
| 1 6 5 7 | 27 1 1 1 | 141 86 | (-) 16971 | -0.013201 |
| 1 6 5 7 | 15 1 2 1 | 156 86 | (+) 16986 | -0.010956 |
| 1 6 5 7 | 15 1 2 1 | 156 86 | (-) 16986 | -0.011482 |
| 1 6 5 7 | 14 8 2 1 | 155 93 | (-) 18371 | -0.017020 |
| 1 6 5 7 | 16 9 2 1 | 157 94 | (-) 18571 | -0.009721 |
| 2 6 6 7 | 2 8 1 1 | 170 93 | (-) 18386 | -0.021012 |
| 2 6 6 7 | 4 9 1 1 | 172 94 | (-) 18586 | -0.011407 |
| 2 6 6 7 | 6 10 1 1 | 174 95 | (-) 18786 | 0.006024 |
| 1 3 6 1 | 10 1 1 2 | 121 16 | (-) 22111 | -0.005967 |
| 2 4 5 2 | 15 1 1 1 | 96 46 | (+) 26466 | 0.007498 |
| 2 4 5 2 | 15 3 1 1 | 96 48 | (+) 26758 | -0.005352 |
| 4 2 6 1 | 2 1 1 2 | 113 16 | (-) 43419 | -0.005967 |
| 3 1 5 2 | 15 9 1 1 | 96 54 | (+) 48950 | 0.007497 |
| 3 1 5 2 | 15 11 1 1 | 96 56 | (+) 49242 | -0.005352 |
| 8 1 1 1 | 2 22 2 2 | 10 49 | (-) 67242 | 0.015185 |
| 8 1 1 1 | 4 22 2 2 | 12 49 | (-) 67244 | 0.006964 |
| 8 1 1 1 | 3 23 2 2 | 11 50 | (-) 67343 | 0.020416 |
| 8 1 1 1 | 4 23 2 2 | 12 50 | (+) 67344 | 0.011153 |
| 8 1 1 1 | 4 23 2 2 | 12 50 | (-) 67344 | -0.009196 |
| 8 1 1 1 | 7 25 3 3 | 23 79 | (-) 70255 | 0.010291 |
| 7 1 2 1 | 1 22 1 2 | 25 49 | (-) 67257 | 0.014046 |
| 7 1 2 1 | 3 22 1 2 | 27 49 | (-) 67259 | 0.006778 |
| 7 1 2 1 | 14 24 1 3 | 38 78 | (+) 70170 | -0.009363 |
| 7 1 2 1 | 14 24 1 3 | 38 78 | (-) 70170 | 0.010920 |
| 7 1 2 1 | 15 24 1 3 | 39 78 | (+) 70171 | -0.007053 |
| 7 1 2 1 | 15 24 1 3 | 39 78 | (-) 70171 | 0.009039 |
| 7 1 2 1 | 1 25 1 3 | 25 79 | (-) 70257 | -0.008497 |
| 6 1 3 1 | 3 24 1 3 | 42 78 | (+) 70174 | -0.006957 |
| 6 1 3 1 | 3 24 1 3 | 42 78 | (-) 70174 | 0.007575 |
| 6 1 3 1 | 12 25 1 3 | 51 79 | (-) 70283 | 0.020416 |
| 6 1 3 1 | 13 25 1 3 | 52 79 | (+) 70284 | 0.011152 |
| 6 1 3 1 | 13 25 1 3 | 52 79 | (-) 70284 | -0.009196 |
| 4 1 5 1 | 6 22 2 2 | 68 49 | (-) 67300 | 0.010292 |
| 4 1 5 1 | 8 22 2 2 | 70 49 | (-) 67302 | -0.008497 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | -0.014616 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (-) 70197 | 0.014045 |
| 4 1 5 1 | 5 24 2 3 | 67 78 | (+) 70199 | -0.007838 |
| 4 1 5 1 | 5 24 2 3 | 67 78 | (-) 70199 | 0.006778 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | (+) 70298 | -0.008066 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | (-) 70298 | 0.022269 |
| 4 1 5 1 | 5 25 2 3 | 67 79 | (-) 70299 | -0.010237 |
| 3 1 6 1 | 13 21 1 2 | 83 48 | (+) 67215 | -0.009364 |
| 3 1 6 1 | 13 21 1 2 | 83 48 | (-) 67215 | 0.010921 |
| 3 1 6 1 | 14 21 1 2 | 84 48 | (+) 67216 | -0.007053 |
| 3 1 6 1 | 14 21 1 2 | 84 48 | (-) 67216 | 0.009040 |
| 3 1 6 1 | 10 24 1 3 | 80 78 | (-) 70212 | 0.015185 |
| 3 1 6 1 | 12 24 1 3 | 82 78 | (-) 70214 | 0.006964 |
| 2 1 7 1 | 2 21 1 2 | 87 48 | (+) 67219 | -0.006957 |
| 2 1 7 1 | 2 21 1 2 | 87 48 | (-) 67219 | 0.007575 |
| 2 1 7 1 | 11 22 1 2 | 96 49 | (-) 67328 | 0.022269 |
| 2 1 7 1 | 12 22 1 2 | 97 49 | (-) 67329 | -0.010237 |
| 4 5 5 5 | 8 3 2 2 | 70 142 | (+) 76602 | 0.010956 |
| 4 5 5 5 | 5 5 2 2 | 67 144 | (+) 76799 | 0.008547 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.016768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.005189
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 : -198.8608409671796551
Iter. 1: Coupled cluster CCSD energy : -198.8581478474981452
Iter. 2: Coupled cluster CCSD energy : -198.8627246265494364
Iter. 3: Coupled cluster CCSD energy : -198.8631956627739044
Iter. 4: Coupled cluster CCSD energy : -198.8631620611554922
Iter. 5: Coupled cluster CCSD energy : -198.8631788449025635
Iter. 6: Coupled cluster CCSD energy : -198.8631787658283088
Iter. 7: Coupled cluster CCSD energy : -198.8631784352501768
Iter. 8: Coupled cluster CCSD energy : -198.8631783870679328
Iter. 9: Coupled cluster CCSD energy : -198.8631783642878190
Iter. 10: Coupled cluster CCSD energy : -198.8631783629072345
CCSD energy converged to within 0.10D-07 is -198.863178362907
Final 2-norm of the CC vector function: 1.80748258D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.2536794596
Total RSTAR energy: -198.8608409672
Total CCSD energy: -198.8631783629
+--------------------------------------------+
! 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 0.7740560948 21.0631377946
2 0.8496548328 23.1202841004
3 1.0541081082 28.6837407309
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.089122268144678
@@ 1 2 -198.013523530135899
@@ 1 3 -197.809070254712395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2543 %
Double Excitation Contribution : 2.7457 %
||T1||/||T2|| : 5.9515
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 | | -0.693753 |
| 7 7 | 1 1 | 183 | | 0.693753 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.033336 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.033336 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.048203 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.048203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8214 %
Double Excitation Contribution : 3.1786 %
||T1||/||T2|| : 5.5191
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 | | 0.679932 |
| 7 7 | 1 1 | 183 | | 0.679932 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.046989 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.070653 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.046989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5751 %
Double Excitation Contribution : 3.4249 %
||T1||/||T2|| : 5.3102
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 | | 0.947164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.043648 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.047856 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.047856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196545
Printed all double excitations greater than 0.037013
--------------------------
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 0.7368788181 20.0514926351
2 0.7594602726 20.6659652712
3 0.9975639888 27.1450969743
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.126299544823468
@@ 1 2 -198.103718090259633
@@ 1 3 -197.865614374068087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1951 %
Double Excitation Contribution (+/-): 0.3646 % / 0.4403 %
||T1||/||T2|| : 11.1011
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 | | 0.687877 |
| 7 7 | 1 1 | 183 | | 0.687877 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.031337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0719 %
Double Excitation Contribution (+/-): 0.2372 % / 0.6909 %
||T1||/||T2|| : 10.3318
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 | | 0.697549 |
| 7 7 | 1 1 | 183 | | -0.697549 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.037712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9566 %
Double Excitation Contribution (+/-): 0.3035 % / 0.7399 %
||T1||/||T2|| : 9.7385
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 | | 0.956615 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.024576 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.024576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020430
*******************************************************************************
--------------------------
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 0.5134317782 13.9711893831
2 0.9320246275 25.3616802325
3 1.0803364045 29.3974489781
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.349746584675842
@@ 2 2 -197.931153735390353
@@ 2 3 -197.782841958434318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6819 %
Double Excitation Contribution : 3.3181 %
||T1||/||T2|| : 5.3979
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 | | 0.975492 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.044080 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.070831 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.055608 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.039394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4289 %
Double Excitation Contribution : 2.5711 %
||T1||/||T2|| : 6.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.756271 |
| 5 6 | 3 1 | 113 | | -0.598091 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 11 11 1 3 | 56 65 | 9400 | -0.010298 |
| 1 1 2 1 | 12 11 1 3 | 57 65 | 9401 | 0.008049 |
| 5 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.010444 |
| 5 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008262 |
| 5 1 6 1 | 13 20 1 2 | 123 47 | 6839 | 0.006501 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.012680 |
| 2 3 1 3 | 2 3 2 1 | 17 99 | 14325 | 0.010298 |
| 2 3 1 3 | 3 3 2 1 | 18 99 | 14326 | -0.008049 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.010484 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | 21922 | -0.008687 |
| 2 5 1 5 | 11 12 2 2 | 26 151 | 21926 | -0.006947 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.017615 |
| 2 5 1 5 | 5 13 1 2 | 5 152 | 22051 | 0.008881 |
| 2 5 1 5 | 13 14 1 2 | 13 153 | 22205 | 0.015663 |
| 2 5 1 5 | 14 14 1 2 | 14 153 | 22206 | -0.008078 |
| 2 5 1 5 | 10 14 3 2 | 40 153 | 22232 | -0.014055 |
| 2 5 1 5 | 11 14 3 2 | 41 153 | 22233 | 0.009508 |
| 2 5 1 5 | 5 16 1 2 | 5 155 | 22489 | 0.006579 |
| 2 5 1 5 | 14 16 2 2 | 29 155 | 22513 | -0.009944 |
| 2 5 1 5 | 15 16 2 2 | 30 155 | 22514 | -0.009593 |
| 2 5 1 5 | 3 16 3 2 | 33 155 | 22517 | -0.011338 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | 22641 | -0.015668 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | 22642 | 0.010753 |
| 2 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.006979 |
| 1 5 2 5 | 12 11 1 2 | 57 150 | 21811 | -0.008318 |
| 1 5 2 5 | 4 12 1 2 | 49 151 | 21949 | -0.018685 |
| 1 5 2 5 | 6 12 1 2 | 51 151 | 21951 | -0.010342 |
| 1 5 2 5 | 19 12 1 2 | 64 151 | 21964 | -0.011314 |
| 1 5 2 5 | 21 12 1 2 | 66 151 | 21966 | -0.007149 |
| 1 5 2 5 | 4 13 1 2 | 49 152 | 22095 | 0.007426 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | 22247 | -0.012465 |
| 1 5 2 5 | 11 14 1 2 | 56 153 | 22248 | 0.006492 |
| 1 5 2 5 | 19 15 1 2 | 64 154 | 22402 | -0.010349 |
| 1 5 2 5 | 20 15 1 2 | 65 154 | 22403 | 0.008330 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | 22540 | -0.010282 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | 22542 | -0.008159 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | 22555 | -0.012019 |
| 1 5 2 5 | 2 18 1 2 | 47 157 | 22823 | -0.007967 |
| 1 5 2 5 | 3 18 1 2 | 48 157 | 22824 | 0.006568 |
| 4 5 3 5 | 1 16 1 2 | 73 155 | 22557 | -0.008627 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.023678 |
| 6 5 5 5 | 5 11 1 2 | 85 150 | 21839 | -0.008668 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.015974 |
| 6 5 5 5 | 12 12 2 2 | 107 151 | 22007 | -0.011795 |
| 6 5 5 5 | 14 12 2 2 | 109 151 | 22009 | 0.017205 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.028588 |
| 5 5 6 5 | 26 12 1 2 | 136 151 | 22036 | 0.011159 |
| 5 5 6 5 | 27 12 1 2 | 137 151 | 22037 | -0.006580 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | 22161 | -0.011277 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | 22598 | -0.008903 |
| 5 5 6 5 | 13 20 1 2 | 123 159 | 23191 | 0.007236 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.010538 |
| 8 5 7 5 | 4 16 1 2 | 142 155 | 22626 | -0.016818 |
| 8 5 7 5 | 5 16 1 2 | 143 155 | 22627 | 0.012897 |
| 2 7 1 7 | 10 6 2 1 | 25 188 | 27327 | 0.010349 |
| 2 7 1 7 | 11 6 2 1 | 26 188 | 27328 | -0.008330 |
| 4 7 3 7 | 4 7 1 1 | 76 189 | 27524 | 0.006979 |
| 3 7 2 5 | 15 9 1 2 | 39 104 | 39101 | 0.008058 |
| 2 7 3 5 | 1 9 1 2 | 40 104 | 39102 | -0.006706 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | 52570 | -0.012066 |
| 6 5 1 1 | 11 8 1 3 | 11 64 | 52571 | 0.007143 |
| 6 5 1 1 | 5 9 2 3 | 20 65 | 52726 | -0.011878 |
| 6 5 1 1 | 6 9 2 3 | 21 65 | 52727 | 0.014423 |
| 6 5 1 1 | 8 9 2 3 | 23 65 | 52729 | 0.011039 |
| 6 5 1 1 | 1 10 1 3 | 1 66 | 52853 | 0.011402 |
| 6 5 1 1 | 2 10 1 3 | 2 66 | 52854 | 0.009759 |
| 5 5 2 1 | 7 8 1 3 | 52 64 | 52612 | -0.014599 |
| 5 5 2 1 | 11 8 1 3 | 56 64 | 52616 | -0.007936 |
| 5 5 2 1 | 2 9 1 3 | 47 65 | 52753 | 0.016334 |
| 5 5 2 1 | 3 9 1 3 | 48 65 | 52754 | -0.008447 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | 52768 | 0.011740 |
| 8 5 3 1 | 6 8 1 3 | 79 64 | 52639 | -0.018716 |
| 8 5 3 1 | 7 8 1 3 | 80 64 | 52640 | -0.015248 |
| 8 5 3 1 | 8 8 1 3 | 81 64 | 52641 | -0.015657 |
| 2 5 5 1 | 4 7 1 3 | 85 63 | 52499 | -0.006989 |
| 2 5 5 1 | 6 7 1 3 | 87 63 | 52501 | 0.019018 |
| 2 5 5 1 | 8 7 1 3 | 89 63 | 52503 | 0.007103 |
| 2 5 5 1 | 9 7 1 3 | 90 63 | 52504 | 0.006464 |
| 2 5 5 1 | 2 8 1 3 | 83 64 | 52643 | 0.009628 |
| 2 5 5 1 | 13 8 1 3 | 94 64 | 52654 | -0.013797 |
| 2 5 5 1 | 14 8 1 3 | 95 64 | 52655 | -0.012480 |
| 2 5 5 1 | 15 8 1 3 | 96 64 | 52656 | -0.012347 |
| 2 5 5 1 | 2 8 2 3 | 98 64 | 52658 | 0.007205 |
| 2 5 5 1 | 8 9 2 3 | 104 65 | 52810 | 0.011656 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.016214 |
| 1 5 6 1 | 4 7 1 3 | 115 63 | 52529 | -0.019238 |
| 1 5 6 1 | 6 7 1 3 | 117 63 | 52531 | -0.014719 |
| 1 5 6 1 | 27 8 1 3 | 138 64 | 52698 | 0.011353 |
| 1 5 6 1 | 20 9 1 3 | 131 65 | 52837 | 0.009932 |
| 1 5 6 1 | 21 9 1 3 | 132 65 | 52838 | 0.015907 |
| 1 5 6 1 | 22 9 1 3 | 133 65 | 52839 | 0.009001 |
| 1 5 6 1 | 24 9 1 3 | 135 65 | 52841 | -0.009096 |
| 4 5 7 1 | 3 7 1 3 | 141 63 | 52555 | -0.016588 |
| 4 5 7 1 | 4 7 1 3 | 142 63 | 52556 | 0.010204 |
| 4 5 7 1 | 1 8 1 3 | 139 64 | 52699 | -0.021188 |
| 4 5 7 1 | 3 8 1 3 | 141 64 | 52701 | -0.007125 |
| 4 5 7 1 | 8 9 1 3 | 146 65 | 52852 | 0.012501 |
| 6 1 1 5 | 7 13 1 2 | 7 154 | 65707 | -0.008976 |
| 5 1 2 5 | 25 18 1 2 | 70 159 | 66500 | -0.007235 |
| 5 1 2 5 | 27 24 1 2 | 72 165 | 67378 | -0.008529 |
| 5 1 2 5 | 28 24 1 2 | 73 165 | 67379 | 0.007931 |
| 8 1 3 5 | 2 24 1 2 | 75 165 | 67381 | 0.006634 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.017376 |
| 2 1 5 5 | 6 11 2 2 | 102 152 | 65510 | -0.012556 |
| 2 1 5 5 | 13 13 1 2 | 94 154 | 65794 | -0.007106 |
| 2 1 5 5 | 8 17 2 2 | 104 158 | 66388 | 0.010425 |
| 2 1 5 5 | 9 17 2 2 | 105 158 | 66389 | -0.013516 |
| 2 1 5 5 | 4 18 1 2 | 85 159 | 66515 | -0.007585 |
| 1 1 6 5 | 27 18 1 1 | 138 132 | 62626 | -0.007476 |
| 1 1 6 5 | 26 10 1 2 | 137 151 | 65399 | -0.009057 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.007877 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | 65525 | -0.010566 |
| 1 1 6 5 | 1 15 1 2 | 112 156 | 66104 | 0.008446 |
| 1 1 6 5 | 16 15 1 2 | 127 156 | 66119 | 0.007668 |
| 8 3 3 7 | 7 5 1 1 | 80 188 | 70744 | 0.007106 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.009505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.006414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2316 %
Double Excitation Contribution : 4.7684 %
||T1||/||T2|| : 4.4690
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 | | 0.795167 |
| 2 1 | 1 3 | 31 | | 0.499533 |
| 5 6 | 3 1 | 113 | | -0.195677 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.051086 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.069073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043673
*******************************************************************************
--------------------------
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 0.4951191635 13.4728777872
2 0.8746847463 23.8013826949
3 1.0478250095 28.5127689188
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.368059199425005
@@ 2 2 -197.988493616581735
@@ 2 3 -197.815353353389924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9555 %
Double Excitation Contribution (+/-): 0.2939 % / 0.7506 %
||T1||/||T2|| : 9.7335
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 | | 0.978434 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.032224 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.022930 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.027819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2028 %
Double Excitation Contribution (+/-): 0.1966 % / 0.6006 %
||T1||/||T2|| : 11.1554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.711645 |
| 5 6 | 3 1 | 113 | | -0.652432 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 11 11 1 3 | 56 65 | (-) 9400 | -0.004836 |
| 1 1 2 1 | 12 11 1 3 | 57 65 | (-) 9401 | 0.004535 |
| 6 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.004674 |
| 6 1 5 1 | 6 8 2 3 | 101 62 | (+) 9007 | -0.006187 |
| 5 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.004813 |
| 5 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004488 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | (+) 9033 | 0.004779 |
| 8 1 7 1 | 4 8 1 3 | 142 62 | (-) 9048 | -0.003781 |
| 2 3 1 3 | 2 3 2 1 | 17 99 | (-) 14325 | 0.004836 |
| 2 3 1 3 | 3 3 2 1 | 18 99 | (-) 14326 | -0.004535 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | (+) 21767 | 0.004667 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | (-) 21767 | -0.006662 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.004783 |
| 2 5 1 5 | 12 12 2 2 | 27 151 | (+) 21927 | -0.003918 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.004053 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.007044 |
| 2 5 1 5 | 5 13 1 2 | 5 152 | (-) 22051 | -0.003663 |
| 2 5 1 5 | 14 14 1 2 | 14 153 | (-) 22206 | -0.004622 |
| 2 5 1 5 | 10 14 3 2 | 40 153 | (-) 22232 | -0.004062 |
| 2 5 1 5 | 14 16 2 2 | 29 155 | (-) 22513 | 0.005868 |
| 2 5 1 5 | 15 16 2 2 | 30 155 | (-) 22514 | 0.004827 |
| 2 5 1 5 | 3 16 3 2 | 33 155 | (-) 22517 | 0.005783 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | (+) 22641 | -0.006965 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | (-) 22641 | 0.008048 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | (+) 22642 | 0.004275 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | (-) 22642 | -0.005442 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | (-) 21810 | -0.003889 |
| 1 5 2 5 | 12 11 1 2 | 57 150 | (-) 21811 | -0.003681 |
| 1 5 2 5 | 13 11 1 2 | 58 150 | (-) 21812 | 0.008419 |
| 1 5 2 5 | 4 12 1 2 | 49 151 | (-) 21949 | 0.005825 |
| 1 5 2 5 | 5 12 1 2 | 50 151 | (+) 21950 | 0.007588 |
| 1 5 2 5 | 6 12 1 2 | 51 151 | (-) 21951 | 0.003881 |
| 1 5 2 5 | 19 12 1 2 | 64 151 | (-) 21964 | 0.004561 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | (+) 22247 | -0.004103 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | (-) 22247 | 0.006535 |
| 1 5 2 5 | 19 15 1 2 | 64 154 | (-) 22402 | -0.004861 |
| 1 5 2 5 | 20 15 1 2 | 65 154 | (-) 22403 | 0.004568 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | (+) 22540 | -0.006281 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | (-) 22540 | 0.005982 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | (+) 22542 | -0.004431 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | (-) 22542 | 0.004304 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | (+) 22555 | -0.005239 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | (-) 22555 | 0.006168 |
| 4 5 3 5 | 4 13 1 2 | 76 152 | (+) 22122 | -0.003948 |
| 4 5 3 5 | 6 13 1 2 | 78 152 | (+) 22124 | 0.003954 |
| 4 5 3 5 | 1 16 1 2 | 73 155 | (-) 22557 | 0.004401 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.006809 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.006668 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.010579 |
| 6 5 5 5 | 5 11 2 2 | 100 150 | (-) 21854 | 0.003935 |
| 6 5 5 5 | 12 12 2 2 | 107 151 | (-) 22007 | 0.005027 |
| 6 5 5 5 | 14 12 2 2 | 109 151 | (-) 22009 | -0.005160 |
| 6 5 5 5 | 5 13 2 2 | 100 152 | (+) 22146 | -0.008144 |
| 6 5 5 5 | 5 13 2 2 | 100 152 | (-) 22146 | 0.004326 |
| 6 5 5 5 | 6 13 2 2 | 101 152 | (+) 22147 | -0.006165 |
| 6 5 5 5 | 7 13 2 2 | 102 152 | (+) 22148 | -0.006441 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.011949 |
| 5 5 6 5 | 26 12 1 2 | 136 151 | (-) 22036 | -0.006366 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | (+) 22161 | -0.003704 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | (-) 22161 | 0.005785 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | (+) 22598 | -0.004779 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | (-) 22598 | 0.004340 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (+) 21752 | 0.004427 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.006869 |
| 8 5 7 5 | 4 16 1 2 | 142 155 | (-) 22626 | 0.004735 |
| 8 5 7 5 | 5 16 1 2 | 143 155 | (-) 22627 | -0.003762 |
| 2 7 1 7 | 10 6 2 1 | 25 188 | (-) 27327 | 0.004861 |
| 2 7 1 7 | 11 6 2 1 | 26 188 | (-) 27328 | -0.004568 |
| 4 3 1 1 | 8 7 3 3 | 24 37 | (+) 32386 | 0.004005 |
| 4 3 1 1 | 8 10 2 3 | 16 40 | (+) 32678 | 0.004716 |
| 4 3 1 1 | 1 10 3 3 | 17 40 | (+) 32679 | -0.004357 |
| 3 3 2 1 | 1 7 1 3 | 25 37 | (+) 32387 | -0.004531 |
| 8 3 5 1 | 8 8 2 3 | 70 38 | (+) 32532 | 0.005714 |
| 7 3 6 1 | 1 8 1 3 | 71 38 | (+) 32533 | -0.006022 |
| 3 7 2 5 | 15 9 1 2 | 39 104 | (-) 39101 | -0.003850 |
| 2 7 3 5 | 2 9 1 2 | 41 104 | (-) 39103 | 0.008478 |
| 6 7 7 5 | 2 10 1 2 | 87 105 | (-) 39249 | -0.004036 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | (+) 52570 | -0.004440 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | (-) 52570 | 0.005827 |
| 6 5 1 1 | 5 9 2 3 | 20 65 | (-) 52726 | 0.007352 |
| 6 5 1 1 | 6 9 2 3 | 21 65 | (-) 52727 | -0.008697 |
| 6 5 1 1 | 8 9 2 3 | 23 65 | (-) 52729 | -0.006278 |
| 6 5 1 1 | 1 10 1 3 | 1 66 | (-) 52853 | -0.006191 |
| 6 5 1 1 | 2 10 1 3 | 2 66 | (-) 52854 | -0.005394 |
| 5 5 2 1 | 7 8 1 3 | 52 64 | (-) 52612 | 0.007143 |
| 5 5 2 1 | 11 8 1 3 | 56 64 | (-) 52616 | 0.003782 |
| 5 5 2 1 | 2 9 1 3 | 47 65 | (-) 52753 | -0.007495 |
| 5 5 2 1 | 3 9 1 3 | 48 65 | (-) 52754 | 0.004019 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | (+) 52768 | 0.004801 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | (-) 52768 | -0.006357 |
| 8 5 3 1 | 6 8 1 3 | 79 64 | (-) 52639 | 0.009557 |
| 8 5 3 1 | 7 8 1 3 | 80 64 | (-) 52640 | 0.006883 |
| 8 5 3 1 | 8 8 1 3 | 81 64 | (-) 52641 | 0.008107 |
| 2 5 5 1 | 6 7 1 3 | 87 63 | (-) 52501 | -0.007437 |
| 2 5 5 1 | 2 8 1 3 | 83 64 | (-) 52643 | -0.004355 |
| 2 5 5 1 | 13 8 1 3 | 94 64 | (-) 52654 | 0.006698 |
| 2 5 5 1 | 14 8 1 3 | 95 64 | (-) 52655 | 0.005731 |
| 2 5 5 1 | 15 8 1 3 | 96 64 | (-) 52656 | 0.005829 |
| 2 5 5 1 | 8 9 2 3 | 104 65 | (-) 52810 | -0.008142 |
| 2 5 5 1 | 8 12 1 3 | 89 68 | (-) 53233 | -0.003781 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | (-) 52528 | -0.006665 |
| 1 5 6 1 | 4 7 1 3 | 115 63 | (-) 52529 | 0.008180 |
| 1 5 6 1 | 6 7 1 3 | 117 63 | (-) 52531 | 0.006726 |
| 1 5 6 1 | 26 8 1 3 | 137 64 | (-) 52697 | -0.004019 |
| 1 5 6 1 | 20 9 1 3 | 131 65 | (-) 52837 | -0.013045 |
| 1 5 6 1 | 21 9 1 3 | 132 65 | (-) 52838 | -0.006200 |
| 1 5 6 1 | 22 9 1 3 | 133 65 | (-) 52839 | -0.009106 |
| 1 5 6 1 | 13 11 1 3 | 124 67 | (+) 53122 | 0.004387 |
| 4 5 7 1 | 3 7 1 3 | 141 63 | (-) 52555 | 0.007289 |
| 4 5 7 1 | 4 7 1 3 | 142 63 | (-) 52556 | -0.004496 |
| 4 5 7 1 | 1 8 1 3 | 139 64 | (-) 52699 | 0.005336 |
| 4 5 7 1 | 8 9 1 3 | 146 65 | (-) 52852 | -0.006797 |
| 5 1 2 5 | 10 16 1 2 | 55 157 | (-) 66193 | 0.003674 |
| 5 1 2 5 | 25 18 1 2 | 70 159 | (-) 66500 | 0.003714 |
| 2 1 5 5 | 9 17 2 2 | 105 158 | (-) 66389 | 0.004287 |
| 2 1 5 5 | 4 18 1 2 | 85 159 | (+) 66515 | -0.003847 |
| 2 1 5 5 | 4 18 1 2 | 85 159 | (-) 66515 | 0.003647 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.007300 |
| 1 1 6 5 | 26 10 1 2 | 137 151 | (-) 65399 | 0.009391 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.004485 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | (+) 65525 | -0.003783 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | (-) 65525 | 0.005024 |
| 1 1 6 5 | 16 15 1 2 | 127 156 | (-) 66119 | -0.003711 |
| 3 3 6 5 | 6 7 1 2 | 76 103 | (-) 82546 | 0.005189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.003571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6750 %
Double Excitation Contribution (+/-): 0.3362 % / 0.9888 %
||T1||/||T2|| : 8.6297
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 | | 0.748279 |
| 2 1 | 1 3 | 31 | | 0.448832 |
| 5 6 | 3 1 | 113 | | -0.363952 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.028590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023022
*******************************************************************************
--------------------------
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 0.5134317782 13.9711893831
2 0.9320246275 25.3616802325
3 1.0803364045 29.3974489781
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.349746584675842
@@ 3 2 -197.931153735390353
@@ 3 3 -197.782841958434290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6819 %
Double Excitation Contribution : 3.3181 %
||T1||/||T2|| : 5.3979
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 | | 0.975492 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.044080 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.055608 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.070831 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.039394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4289 %
Double Excitation Contribution : 2.5711 %
||T1||/||T2|| : 6.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.756271 |
| 5 7 | 3 1 | 121 | | -0.598091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 22 2 3 | 26 76 | 10976 | 0.010298 |
| 3 1 1 1 | 12 22 2 3 | 27 76 | 10977 | -0.008049 |
| 7 1 5 1 | 5 8 2 3 | 100 62 | 9006 | 0.010298 |
| 7 1 5 1 | 6 8 2 3 | 101 62 | 9007 | -0.008049 |
| 8 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.010444 |
| 8 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008262 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.012680 |
| 5 1 7 1 | 5 20 1 2 | 123 47 | 6839 | 0.006501 |
| 3 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.008318 |
| 3 5 1 5 | 4 23 2 2 | 19 162 | 23525 | -0.011314 |
| 3 5 1 5 | 6 23 2 2 | 21 162 | 23527 | -0.007149 |
| 3 5 1 5 | 4 23 3 2 | 34 162 | 23540 | -0.018685 |
| 3 5 1 5 | 6 23 3 2 | 36 162 | 23542 | -0.010342 |
| 3 5 1 5 | 4 24 2 2 | 19 163 | 23671 | 0.007426 |
| 3 5 1 5 | 10 25 1 2 | 10 164 | 23808 | -0.012465 |
| 3 5 1 5 | 11 25 1 2 | 11 164 | 23809 | 0.006492 |
| 3 5 1 5 | 10 25 2 2 | 25 164 | 23823 | -0.014055 |
| 3 5 1 5 | 11 25 2 2 | 26 164 | 23824 | 0.009508 |
| 3 5 1 5 | 4 26 3 2 | 34 165 | 23978 | 0.010349 |
| 3 5 1 5 | 5 26 3 2 | 35 165 | 23979 | -0.008330 |
| 3 5 1 5 | 3 27 1 2 | 3 166 | 24093 | -0.011338 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | 24116 | -0.012019 |
| 3 5 1 5 | 13 27 2 2 | 28 166 | 24118 | -0.008627 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | 24131 | -0.010282 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | 24133 | -0.008159 |
| 1 5 3 5 | 4 11 1 2 | 57 150 | 21811 | 0.010349 |
| 1 5 3 5 | 5 11 1 2 | 58 150 | 21812 | -0.008330 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.015974 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.023678 |
| 1 5 3 5 | 17 22 1 2 | 70 161 | 23430 | -0.008668 |
| 1 5 3 5 | 24 23 1 2 | 77 162 | 23583 | -0.011795 |
| 1 5 3 5 | 26 23 1 2 | 79 162 | 23585 | 0.017205 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | 23722 | -0.011277 |
| 7 5 5 5 | 13 12 2 2 | 108 151 | 22008 | 0.006979 |
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.017615 |
| 7 5 5 5 | 11 23 2 2 | 106 162 | 23612 | 0.008881 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | 24174 | -0.008903 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.010484 |
| 8 5 6 5 | 2 27 1 2 | 112 166 | 24202 | -0.015668 |
| 8 5 6 5 | 3 27 1 2 | 113 166 | 24203 | 0.010753 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.010538 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | 23498 | -0.008687 |
| 5 5 7 5 | 24 22 1 2 | 142 161 | 23502 | -0.006947 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.028588 |
| 5 5 7 5 | 3 23 1 2 | 121 162 | 23627 | 0.011159 |
| 5 5 7 5 | 4 23 1 2 | 122 162 | 23628 | -0.006580 |
| 5 5 7 5 | 11 24 1 2 | 129 163 | 23781 | 0.015663 |
| 5 5 7 5 | 12 24 1 2 | 130 163 | 23782 | -0.008078 |
| 5 5 7 5 | 3 26 1 2 | 121 165 | 24065 | 0.006579 |
| 5 5 7 5 | 27 26 1 2 | 145 165 | 24089 | -0.009944 |
| 5 5 7 5 | 28 26 1 2 | 146 165 | 24090 | -0.009593 |
| 5 5 7 5 | 9 27 1 2 | 127 166 | 24217 | -0.016818 |
| 5 5 7 5 | 10 27 1 2 | 128 166 | 24218 | 0.012897 |
| 3 6 1 6 | 2 1 3 1 | 32 168 | 24414 | -0.007967 |
| 3 6 1 6 | 3 1 3 1 | 33 168 | 24415 | 0.006568 |
| 7 6 5 6 | 13 3 1 1 | 93 170 | 24767 | 0.007236 |
| 5 6 7 6 | 25 4 1 1 | 143 171 | 24963 | 0.006979 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | 41283 | 0.008058 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | 41284 | -0.006706 |
| 7 5 1 1 | 15 19 2 3 | 30 75 | 54196 | -0.014599 |
| 7 5 1 1 | 4 19 3 3 | 34 75 | 54200 | -0.007936 |
| 7 5 1 1 | 1 20 1 3 | 1 76 | 54313 | 0.011039 |
| 7 5 1 1 | 10 20 2 3 | 25 76 | 54337 | 0.011740 |
| 7 5 1 1 | 10 20 3 3 | 40 76 | 54352 | 0.016334 |
| 7 5 1 1 | 11 20 3 3 | 41 76 | 54353 | -0.008447 |
| 5 5 3 1 | 10 18 1 3 | 63 74 | 54083 | -0.006989 |
| 5 5 3 1 | 12 18 1 3 | 65 74 | 54085 | 0.019018 |
| 5 5 3 1 | 14 18 1 3 | 67 74 | 54087 | 0.007103 |
| 5 5 3 1 | 15 18 1 3 | 68 74 | 54088 | 0.006464 |
| 5 5 3 1 | 4 19 1 3 | 57 75 | 54223 | -0.013797 |
| 5 5 3 1 | 5 19 1 3 | 58 75 | 54224 | -0.012480 |
| 5 5 3 1 | 6 19 1 3 | 59 75 | 54225 | -0.012347 |
| 5 5 3 1 | 8 19 1 3 | 61 75 | 54227 | 0.007205 |
| 5 5 3 1 | 19 19 1 3 | 72 75 | 54238 | -0.018716 |
| 5 5 3 1 | 20 19 1 3 | 73 75 | 54239 | -0.015248 |
| 5 5 3 1 | 21 19 1 3 | 74 75 | 54240 | -0.015657 |
| 5 5 3 1 | 23 19 1 3 | 76 75 | 54242 | 0.009628 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.016214 |
| 3 5 5 1 | 12 18 1 3 | 93 74 | 54113 | -0.019238 |
| 3 5 5 1 | 14 18 1 3 | 95 74 | 54115 | -0.014719 |
| 3 5 5 1 | 1 20 1 3 | 82 76 | 54394 | 0.011656 |
| 3 5 5 1 | 13 20 2 3 | 109 76 | 54421 | 0.012501 |
| 3 5 5 1 | 14 20 2 3 | 110 76 | 54422 | 0.011402 |
| 3 5 5 1 | 15 20 2 3 | 111 76 | 54423 | 0.009759 |
| 4 5 6 1 | 8 18 1 3 | 119 74 | 54139 | -0.012066 |
| 4 5 6 1 | 5 19 1 3 | 116 75 | 54282 | 0.011353 |
| 4 5 6 1 | 6 19 1 3 | 117 75 | 54283 | -0.021188 |
| 4 5 6 1 | 8 19 1 3 | 119 75 | 54285 | -0.007125 |
| 1 5 7 1 | 1 18 1 3 | 120 74 | 54140 | 0.007143 |
| 1 5 7 1 | 15 18 1 3 | 134 74 | 54154 | -0.016588 |
| 1 5 7 1 | 16 18 1 3 | 135 74 | 54155 | 0.010204 |
| 1 5 7 1 | 25 19 1 3 | 144 75 | 54310 | -0.011878 |
| 1 5 7 1 | 26 19 1 3 | 145 75 | 54311 | 0.014423 |
| 1 5 7 1 | 5 20 1 3 | 124 76 | 54436 | 0.009932 |
| 1 5 7 1 | 6 20 1 3 | 125 76 | 54437 | 0.015907 |
| 1 5 7 1 | 7 20 1 3 | 126 76 | 54438 | 0.009001 |
| 1 5 7 1 | 9 20 1 3 | 128 76 | 54440 | -0.009096 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.007877 |
| 5 1 3 5 | 27 22 1 2 | 80 163 | 67094 | -0.010566 |
| 5 1 3 5 | 19 24 1 2 | 72 165 | 67378 | 0.007106 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.017376 |
| 3 1 5 5 | 14 22 1 2 | 95 163 | 67109 | -0.012556 |
| 3 1 5 5 | 9 26 1 2 | 90 167 | 67688 | 0.007668 |
| 3 1 5 5 | 9 26 2 2 | 105 167 | 67703 | 0.008446 |
| 4 1 6 5 | 4 21 1 2 | 115 162 | 66983 | -0.009057 |
| 1 1 7 5 | 19 18 1 1 | 138 132 | 62626 | -0.007476 |
| 1 1 7 5 | 17 10 1 2 | 136 151 | 65398 | 0.007106 |
| 1 1 7 5 | 27 23 1 2 | 146 164 | 67306 | -0.008976 |
| 8 2 2 6 | 3 2 1 1 | 48 170 | 68084 | -0.007585 |
| 8 2 2 6 | 5 8 1 1 | 50 176 | 68962 | -0.008529 |
| 8 2 2 6 | 6 8 1 1 | 51 176 | 68963 | 0.007931 |
| 8 2 2 6 | 8 8 1 1 | 53 176 | 68965 | 0.006634 |
| 5 2 3 6 | 10 2 1 1 | 63 170 | 68099 | -0.007235 |
| 3 2 5 6 | 1 1 1 1 | 82 169 | 67972 | 0.010425 |
| 3 2 5 6 | 2 1 1 1 | 83 169 | 67973 | -0.013516 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.009505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197412
Printed all double excitations greater than 0.006414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2316 %
Double Excitation Contribution : 4.7684 %
||T1||/||T2|| : 4.4690
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 | | 0.795167 |
| 3 1 | 1 3 | 31 | | 0.499533 |
| 5 7 | 3 1 | 121 | | -0.195677 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.051086 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.069073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195173
Printed all double excitations greater than 0.043673
*******************************************************************************
--------------------------
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 0.4951191635 13.4728777872
2 0.8746847463 23.8013826949
3 1.0478250095 28.5127689188
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.368059199425005
@@ 3 2 -197.988493616581735
@@ 3 3 -197.815353353389924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9555 %
Double Excitation Contribution (+/-): 0.2939 % / 0.7506 %
||T1||/||T2|| : 9.7335
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 | | 0.978434 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.027819 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.032224 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.022930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2028 %
Double Excitation Contribution (+/-): 0.1966 % / 0.6006 %
||T1||/||T2|| : 11.1554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.711645 |
| 5 7 | 3 1 | 121 | | -0.652432 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 22 2 3 | 26 76 | (-) 10976 | 0.004836 |
| 3 1 1 1 | 12 22 2 3 | 27 76 | (-) 10977 | -0.004535 |
| 1 1 3 1 | 17 19 1 3 | 70 73 | (+) 10582 | 0.004674 |
| 1 1 3 1 | 18 19 1 3 | 71 73 | (+) 10583 | -0.006187 |
| 7 1 5 1 | 5 8 2 3 | 100 62 | (-) 9006 | 0.004836 |
| 7 1 5 1 | 6 8 2 3 | 101 62 | (-) 9007 | -0.004535 |
| 7 1 5 1 | 2 19 2 3 | 97 73 | (-) 10609 | -0.003781 |
| 8 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.004813 |
| 8 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004488 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | (+) 10624 | 0.004779 |
| 3 5 1 5 | 11 22 2 2 | 26 161 | (-) 23386 | -0.003889 |
| 3 5 1 5 | 12 22 2 2 | 27 161 | (-) 23387 | -0.003681 |
| 3 5 1 5 | 13 22 2 2 | 28 161 | (-) 23388 | 0.008419 |
| 3 5 1 5 | 4 23 2 2 | 19 162 | (-) 23525 | 0.004561 |
| 3 5 1 5 | 4 23 3 2 | 34 162 | (-) 23540 | 0.005825 |
| 3 5 1 5 | 5 23 3 2 | 35 162 | (+) 23541 | 0.007588 |
| 3 5 1 5 | 6 23 3 2 | 36 162 | (-) 23542 | 0.003881 |
| 3 5 1 5 | 10 25 1 2 | 10 164 | (-) 23808 | 0.006535 |
| 3 5 1 5 | 10 25 2 2 | 25 164 | (-) 23823 | -0.004062 |
| 3 5 1 5 | 4 26 3 2 | 34 165 | (-) 23978 | 0.004861 |
| 3 5 1 5 | 5 26 3 2 | 35 165 | (-) 23979 | -0.004568 |
| 3 5 1 5 | 3 27 1 2 | 3 166 | (-) 24093 | 0.005783 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | (+) 24116 | -0.005239 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | (-) 24116 | 0.006168 |
| 3 5 1 5 | 13 27 2 2 | 28 166 | (-) 24118 | 0.004401 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | (+) 24131 | -0.006281 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | (-) 24131 | 0.005982 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | (+) 24133 | -0.004431 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | (-) 24133 | 0.004304 |
| 4 5 2 5 | 1 24 1 2 | 46 163 | (+) 23698 | -0.003948 |
| 4 5 2 5 | 3 24 1 2 | 48 163 | (+) 23700 | 0.003954 |
| 1 5 3 5 | 4 11 1 2 | 57 150 | (-) 21811 | 0.004861 |
| 1 5 3 5 | 5 11 1 2 | 58 150 | (-) 21812 | -0.004568 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.010579 |
| 1 5 3 5 | 2 22 1 2 | 55 161 | (-) 23415 | 0.003935 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.006809 |
| 1 5 3 5 | 24 23 1 2 | 77 162 | (-) 23583 | 0.005027 |
| 1 5 3 5 | 26 23 1 2 | 79 162 | (-) 23585 | -0.005160 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | (+) 23722 | -0.003704 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | (-) 23722 | 0.005785 |
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.007044 |
| 7 5 5 5 | 11 23 2 2 | 106 162 | (-) 23612 | -0.003663 |
| 7 5 5 5 | 5 24 1 2 | 85 163 | (+) 23737 | -0.008144 |
| 7 5 5 5 | 5 24 1 2 | 85 163 | (-) 23737 | 0.004326 |
| 7 5 5 5 | 6 24 1 2 | 86 163 | (+) 23738 | -0.006165 |
| 7 5 5 5 | 7 24 1 2 | 87 163 | (+) 23739 | -0.006441 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | (+) 24174 | -0.004779 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | (-) 24174 | 0.004340 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | (+) 23328 | 0.004667 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | (-) 23328 | -0.006662 |
| 8 5 6 5 | 2 27 1 2 | 112 166 | (-) 24202 | 0.008048 |
| 8 5 6 5 | 3 27 1 2 | 113 166 | (-) 24203 | -0.005442 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (+) 23343 | 0.004427 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.006869 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.004783 |
| 5 5 7 5 | 25 22 1 2 | 143 161 | (+) 23503 | -0.003918 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.011949 |
| 5 5 7 5 | 3 23 1 2 | 121 162 | (-) 23627 | -0.006366 |
| 5 5 7 5 | 12 24 1 2 | 130 163 | (-) 23782 | -0.004622 |
| 5 5 7 5 | 27 26 1 2 | 145 165 | (-) 24089 | 0.005868 |
| 5 5 7 5 | 28 26 1 2 | 146 165 | (-) 24090 | 0.004827 |
| 5 5 7 5 | 9 27 1 2 | 127 166 | (-) 24217 | 0.004735 |
| 5 5 7 5 | 10 27 1 2 | 128 166 | (-) 24218 | -0.003762 |
| 4 1 1 2 | 6 14 1 1 | 6 59 | (+) 34568 | 0.004005 |
| 4 1 1 2 | 7 14 1 1 | 7 59 | (+) 34569 | -0.004531 |
| 2 1 3 2 | 13 15 1 1 | 52 60 | (+) 34714 | 0.005714 |
| 2 1 3 2 | 14 15 1 1 | 53 60 | (+) 34715 | -0.006022 |
| 6 1 7 2 | 13 16 1 1 | 98 61 | (+) 34860 | 0.004716 |
| 6 1 7 2 | 14 16 1 1 | 99 61 | (+) 34861 | -0.004357 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.006668 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (-) 41283 | -0.003850 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.004053 |
| 4 5 1 6 | 7 16 3 1 | 23 126 | (+) 41285 | 0.004103 |
| 4 5 1 6 | 7 16 3 1 | 23 126 | (-) 41285 | 0.008478 |
| 3 5 2 6 | 1 16 1 1 | 25 126 | (+) 41287 | 0.006965 |
| 8 5 5 6 | 7 17 2 1 | 69 127 | (-) 41431 | -0.004036 |
| 7 5 6 6 | 1 17 1 1 | 71 127 | (+) 41433 | -0.004275 |
| 7 5 1 1 | 15 19 2 3 | 30 75 | (-) 54196 | 0.007143 |
| 7 5 1 1 | 4 19 3 3 | 34 75 | (-) 54200 | 0.003782 |
| 7 5 1 1 | 1 20 1 3 | 1 76 | (-) 54313 | -0.006278 |
| 7 5 1 1 | 10 20 2 3 | 25 76 | (-) 54337 | -0.006357 |
| 7 5 1 1 | 10 20 3 3 | 40 76 | (-) 54352 | -0.007495 |
| 7 5 1 1 | 11 20 3 3 | 41 76 | (-) 54353 | 0.004019 |
| 5 5 3 1 | 12 18 1 3 | 65 74 | (-) 54085 | -0.007437 |
| 5 5 3 1 | 4 19 1 3 | 57 75 | (-) 54223 | 0.006698 |
| 5 5 3 1 | 5 19 1 3 | 58 75 | (-) 54224 | 0.005731 |
| 5 5 3 1 | 6 19 1 3 | 59 75 | (-) 54225 | 0.005829 |
| 5 5 3 1 | 19 19 1 3 | 72 75 | (-) 54238 | 0.009557 |
| 5 5 3 1 | 20 19 1 3 | 73 75 | (-) 54239 | 0.006883 |
| 5 5 3 1 | 21 19 1 3 | 74 75 | (-) 54240 | 0.008107 |
| 5 5 3 1 | 23 19 1 3 | 76 75 | (-) 54242 | -0.004355 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | (-) 54112 | -0.006665 |
| 3 5 5 1 | 12 18 1 3 | 93 74 | (-) 54113 | 0.008180 |
| 3 5 5 1 | 14 18 1 3 | 95 74 | (-) 54115 | 0.006726 |
| 3 5 5 1 | 1 20 1 3 | 82 76 | (-) 54394 | -0.008142 |
| 3 5 5 1 | 13 20 2 3 | 109 76 | (-) 54421 | -0.006797 |
| 3 5 5 1 | 14 20 2 3 | 110 76 | (-) 54422 | -0.006191 |
| 3 5 5 1 | 15 20 2 3 | 111 76 | (-) 54423 | -0.005394 |
| 3 5 5 1 | 6 22 2 3 | 102 78 | (+) 54706 | 0.004387 |
| 3 5 5 1 | 1 23 1 3 | 82 79 | (-) 54832 | -0.003781 |
| 4 5 6 1 | 8 18 1 3 | 119 74 | (-) 54139 | 0.005827 |
| 4 5 6 1 | 4 19 1 3 | 115 75 | (-) 54281 | -0.004019 |
| 4 5 6 1 | 6 19 1 3 | 117 75 | (-) 54283 | 0.005336 |
| 1 5 7 1 | 15 18 1 3 | 134 74 | (-) 54154 | 0.007289 |
| 1 5 7 1 | 16 18 1 3 | 135 74 | (-) 54155 | -0.004496 |
| 1 5 7 1 | 25 19 1 3 | 144 75 | (-) 54310 | 0.007352 |
| 1 5 7 1 | 26 19 1 3 | 145 75 | (-) 54311 | -0.008697 |
| 1 5 7 1 | 5 20 1 3 | 124 76 | (-) 54436 | -0.013045 |
| 1 5 7 1 | 6 20 1 3 | 125 76 | (-) 54437 | -0.006200 |
| 1 5 7 1 | 7 20 1 3 | 126 76 | (-) 54438 | -0.009106 |
| 7 1 1 5 | 3 27 3 2 | 33 168 | (-) 67777 | 0.003674 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.004485 |
| 5 1 3 5 | 27 22 1 2 | 80 163 | (-) 67094 | 0.005024 |
| 3 1 5 5 | 9 26 1 2 | 90 167 | (-) 67688 | -0.003711 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.007300 |
| 4 1 6 5 | 4 21 1 2 | 115 162 | (-) 66983 | 0.009391 |
| 8 2 2 6 | 3 2 1 1 | 48 170 | (-) 68084 | 0.003647 |
| 5 2 3 6 | 10 2 1 1 | 63 170 | (-) 68099 | 0.003714 |
| 3 2 5 6 | 2 1 1 1 | 83 169 | (-) 67973 | 0.004287 |
| 6 5 3 2 | 2 13 1 1 | 41 58 | (+) 78011 | 0.004440 |
| 6 5 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.004801 |
| 4 1 5 6 | 4 14 1 1 | 58 125 | (-) 84728 | 0.005189 |
| 4 1 5 6 | 6 16 2 1 | 68 127 | (+) 84938 | 0.003783 |
| 3 1 6 6 | 3 16 1 1 | 73 127 | (+) 84943 | 0.003847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.003571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6750 %
Double Excitation Contribution (+/-): 0.3362 % / 0.9888 %
||T1||/||T2|| : 8.6297
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 | | 0.748279 |
| 3 1 | 1 3 | 31 | | 0.448832 |
| 5 7 | 3 1 | 121 | | -0.363952 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.028590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023022
*******************************************************************************
--------------------------
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 0.7739613657 21.0605600854
2 0.7740551283 21.0631114951
3 1.1467404902 31.2043960676
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.089216997219637
@@ 4 2 -198.089123234636588
@@ 4 3 -197.716437872719183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9920 %
Double Excitation Contribution : 3.0080 %
||T1||/||T2|| : 5.6784
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 | | -0.692252 |
| 7 6 | 1 1 | 71 | | 0.692253 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.043252 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.043252 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.043252 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.043252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196969
Printed all double excitations greater than 0.034687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7269 %
Double Excitation Contribution : 3.2731 %
||T1||/||T2|| : 5.4362
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 | | 0.691869 |
| 7 6 | 1 1 | 71 | | 0.691870 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.050725 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.045422 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.045422 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.050724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6062 %
Double Excitation Contribution : 5.3938 %
||T1||/||T2|| : 4.1881
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 | | 0.684406 |
| 3 2 | 1 1 | 25 | | 0.684416 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.060740 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.048931 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.060739 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.048931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194531
Printed all double excitations greater than 0.046449
*******************************************************************************
--------------------------
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 0.7594637117 20.6660588517
2 0.7739346939 21.0598343079
3 1.1398579167 31.0171117155
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.103714651241546
@@ 4 2 -198.089243669051626
@@ 4 3 -197.723320446230332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0719 %
Double Excitation Contribution (+/-): 0.2372 % / 0.6909 %
||T1||/||T2|| : 10.3321
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 | | 0.697549 |
| 7 6 | 1 1 | 71 | | 0.697549 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.020491 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.020491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9811 %
Double Excitation Contribution (+/-): 0.2454 % / 0.7735 %
||T1||/||T2|| : 9.8562
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 | | -0.699385 |
| 7 6 | 1 1 | 71 | | 0.699385 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.024267 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.024267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4548 %
Double Excitation Contribution (+/-): 0.3715 % / 1.1737 %
||T1||/||T2|| : 7.9824
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 | | 0.695713 |
| 3 2 | 1 1 | 25 | | 0.695715 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 27 1 1 | 29 141 | (-) 76361 | 0.025519 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | (-) 79346 | 0.025519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024861
*******************************************************************************
--------------------------
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 0.5775347422 15.7155197638
2 0.6039156216 16.4333800086
3 1.0098419946 27.4791985064
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.285643620737972
@@ 5 2 -198.259262741349715
@@ 5 3 -197.853336368306344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8934 %
Double Excitation Contribution : 3.1066 %
||T1||/||T2|| : 5.5847
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 | | 0.694016 |
| 3 7 | 1 1 | 184 | | -0.694016 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.045912 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.050741 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.045912 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.050741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6896 %
Double Excitation Contribution : 3.3104 %
||T1||/||T2|| : 5.4044
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 | | 0.693173 |
| 3 7 | 1 1 | 184 | | 0.693173 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.045501 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.049603 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.045501 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.049603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196662
Printed all double excitations greater than 0.036389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4242 %
Double Excitation Contribution : 3.5758 %
||T1||/||T2|| : 5.1928
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 | | 0.963780 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 5 3 3 | 82 59 | 11566 | -0.039323 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.051777 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.051777 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.057056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037820
*******************************************************************************
--------------------------
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 0.5472523250 14.8914932743
2 0.5674122174 15.4400718543
3 0.9880300886 26.8856663524
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.315926037945530
@@ 5 2 -198.295766145462551
@@ 5 3 -197.875148274289757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1184 %
Double Excitation Contribution (+/-): 0.2848 % / 0.5968 %
||T1||/||T2|| : 10.6036
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 | | 0.697367 |
| 3 7 | 1 1 | 184 | | 0.697367 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.020875 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.020875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0389 %
Double Excitation Contribution (+/-): 0.2527 % / 0.7084 %
||T1||/||T2|| : 10.1511
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 | | -0.700659 |
| 3 7 | 1 1 | 184 | | 0.700659 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.021135 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.021135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8930 %
Double Excitation Contribution (+/-): 0.3397 % / 0.7674 %
||T1||/||T2|| : 9.4515
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 | | 0.964730 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.021928 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.026177 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.021928 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.026177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021043
*******************************************************************************
--------------------------
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 0.5096139855 13.8673019576
2 0.6730214958 18.3138465028
3 1.0870994692 29.5814813309
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.353564377427972
@@ 6 2 -198.190156867143685
@@ 6 3 -197.776078893706767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8020 %
Double Excitation Contribution : 3.1980 %
||T1||/||T2|| : 5.5018
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 | | 0.965083 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.038498 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.048414 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.038738 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.064998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6756 %
Double Excitation Contribution : 3.3244 %
||T1||/||T2|| : 5.3927
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 | | 0.962424 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.068041 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.053309 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.038933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196648
Printed all double excitations greater than 0.036466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6665 %
Double Excitation Contribution : 5.3335 %
||T1||/||T2|| : 4.2130
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 | | 0.958517 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 9 14 3 3 | 65 44 | 8579 | -0.047606 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.079355 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.050792 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.065610 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.054404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194593
Printed all double excitations greater than 0.046189
*******************************************************************************
--------------------------
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 0.4951146594 13.4727552243
2 0.6695393278 18.2190918913
3 1.0742944019 29.2330377251
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.368063703531732
@@ 6 2 -198.193639035149431
@@ 6 3 -197.788883960992393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0277 %
Double Excitation Contribution (+/-): 0.2680 % / 0.7044 %
||T1||/||T2|| : 10.0919
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 | | 0.978686 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.024985 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.020292 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.028938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9391 %
Double Excitation Contribution (+/-): 0.2849 % / 0.7760 %
||T1||/||T2|| : 9.6570
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 | | 0.977575 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.031912 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.022259 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.027303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
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 : 29.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2376 %
Double Excitation Contribution (+/-): 0.4538 % / 1.3087 %
||T1||/||T2|| : 7.4659
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 | | 0.965936 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.039220 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.033258 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | (-) 37956 | 0.027215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198230
Printed all double excitations greater than 0.026551
*******************************************************************************
--------------------------
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 0.5096139855 13.8673019576
2 0.6730214958 18.3138465028
3 1.0870994692 29.5814813309
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.353564377427972
@@ 7 2 -198.190156867143656
@@ 7 3 -197.776078893706796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8020 %
Double Excitation Contribution : 3.1980 %
||T1||/||T2|| : 5.5018
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 | | 0.965083 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.038738 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.048414 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.038498 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.064998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6756 %
Double Excitation Contribution : 3.3244 %
||T1||/||T2|| : 5.3927
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 | | 0.962424 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.053309 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.068041 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.038933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196648
Printed all double excitations greater than 0.036466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6665 %
Double Excitation Contribution : 5.3335 %
||T1||/||T2|| : 4.2130
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 | | 0.958517 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 17 14 3 3 | 73 44 | 8587 | -0.047606 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.050792 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.079355 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.054404 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.065610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194593
Printed all double excitations greater than 0.046189
*******************************************************************************
--------------------------
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 0.4951146594 13.4727552243
2 0.6695393278 18.2190918913
3 1.0742944019 29.2330377251
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.368063703531703
@@ 7 2 -198.193639035149431
@@ 7 3 -197.788883960992393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0277 %
Double Excitation Contribution (+/-): 0.2680 % / 0.7044 %
||T1||/||T2|| : 10.0919
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 | | 0.978686 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.020292 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.024985 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.028938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9391 %
Double Excitation Contribution (+/-): 0.2849 % / 0.7760 %
||T1||/||T2|| : 9.6570
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 | | 0.977575 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.022259 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.027303 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.031912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
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 : 29.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2376 %
Double Excitation Contribution (+/-): 0.4538 % / 1.3087 %
||T1||/||T2|| : 7.4659
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 | | 0.965936 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.039220 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | (-) 54117 | 0.027215 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.033258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198230
Printed all double excitations greater than 0.026551
*******************************************************************************
--------------------------
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 0.5775350531 15.7155282245
2 0.5817183012 15.8293601958
3 1.3449791442 36.5987442470
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.285643309810695
@@ 8 2 -198.281460061711641
@@ 8 3 -197.518199218715125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8934 %
Double Excitation Contribution : 3.1066 %
||T1||/||T2|| : 5.5848
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 | | 0.694016 |
| 3 6 | 1 1 | 71 | | 0.694015 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.044990 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.038540 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.038540 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.044990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0204 %
Double Excitation Contribution : 2.9796 %
||T1||/||T2|| : 5.7063
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 | | -0.694339 |
| 3 6 | 1 1 | 71 | | 0.694339 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.044667 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.036967 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.036967 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.044667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6814 %
Double Excitation Contribution : 5.3186 %
||T1||/||T2|| : 4.2192
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 | | 0.685552 |
| 7 2 | 1 1 | 25 | | 0.685563 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 13 1 2 1 | 41 86 | 16871 | -0.056791 |
| 2 6 6 7 | 2 8 1 1 | 170 93 | 18386 | -0.056790 |
| 4 1 5 1 | 4 25 2 3 | 66 79 | 70298 | -0.048216 |
| 2 1 7 1 | 11 22 1 2 | 96 49 | 67328 | -0.048216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194609
Printed all double excitations greater than 0.046124
*******************************************************************************
--------------------------
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 0.5674101807 15.4400164317
2 0.5827584575 15.8576642878
3 1.3374287678 36.3932880544
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.295768182204540
@@ 8 2 -198.280419905436560
@@ 8 3 -197.525749595093004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0388 %
Double Excitation Contribution (+/-): 0.2527 % / 0.7084 %
||T1||/||T2|| : 10.1509
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 | | 0.700658 |
| 3 6 | 1 1 | 71 | | 0.700658 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.021581 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.021581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9805 %
Double Excitation Contribution (+/-): 0.2688 % / 0.7507 %
||T1||/||T2|| : 9.8533
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 | | -0.701345 |
| 3 6 | 1 1 | 71 | | 0.701345 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.021698 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.021698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.020194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3513 %
Double Excitation Contribution (+/-): 0.3723 % / 1.2764 %
||T1||/||T2|| : 7.7237
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 | | 0.697760 |
| 7 2 | 1 1 | 25 | | 0.697761 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 13 1 2 1 | 41 86 | (-) 16871 | -0.029467 |
| 2 6 6 7 | 2 8 1 1 | 170 93 | (-) 18386 | -0.029467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025680
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 : -198.8631783629072345
Iter. 1: Coupled cluster CC3 energy : -198.8763826383554090
Iter. 2: Coupled cluster CC3 energy : -198.8761305822778525
Iter. 3: Coupled cluster CC3 energy : -198.8762647614610728
Iter. 4: Coupled cluster CC3 energy : -198.8762943888155803
Iter. 5: Coupled cluster CC3 energy : -198.8762895832660149
Iter. 6: Coupled cluster CC3 energy : -198.8762895361654444
Iter. 7: Coupled cluster CC3 energy : -198.8762896784625411
Iter. 8: Coupled cluster CC3 energy : -198.8762896601786565
Iter. 9: Coupled cluster CC3 energy : -198.8762896601031116
CC3 energy converged to within 0.10D-07 is -198.876289660103
Final 2-norm of the CC vector function: 9.34086076D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.2536794596
Total RSTAR energy: -198.8631783629
Total CC3 energy: -198.8762896601
+--------------------------------------------+
! 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= 1.054108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7755790960 21.1045807674
2 0.8501401540 23.1334903633
3 1.0524702301 28.6391717995
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.100710564069914
@@ 1 2 -198.026149506083755
@@ 1 3 -197.823819430049866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5255 %
Double Excitation Contribution : 3.4745 %
||T1||/||T2|| : 5.2708
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 | | -0.691102 |
| 7 7 | 1 1 | 183 | | 0.691102 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.038375 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.038375 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.059350 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.059350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196495
Printed all double excitations greater than 0.037280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6355 %
Double Excitation Contribution : 4.3645 %
||T1||/||T2|| : 4.6810
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 | | 0.675786 |
| 7 7 | 1 1 | 183 | | 0.675786 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.059855 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.094722 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.059855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8695 %
Double Excitation Contribution : 5.1305 %
||T1||/||T2|| : 4.3002
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 | | 0.938715 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.049312 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.063203 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.063203 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.058780 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.058780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.194802
Printed all double excitations greater than 0.045301
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= 1.052470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775575 21.104468
2 0.850134 23.133310
3 1.052467 28.639078
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 -197.823822877371470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5255 %
Double Excitation Contribution : 3.4745 %
||T1||/||T2|| : 5.2708
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 | | -0.691102 |
| 7 7 | 1 1 | 183 | | 0.691102 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.038375 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.038375 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.059350 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.059350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196495
Printed all double excitations greater than 0.037280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6355 %
Double Excitation Contribution : 4.3645 %
||T1||/||T2|| : 4.6810
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 | | 0.675786 |
| 7 7 | 1 1 | 183 | | 0.675786 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.059855 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.094722 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.059855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8695 %
Double Excitation Contribution : 5.1305 %
||T1||/||T2|| : 4.3002
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 | | 0.938716 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.049312 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.063203 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.063203 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.058780 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.058780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.194802
Printed all double excitations greater than 0.045301
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= 0.850134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775313 21.097341
2 0.849710 23.121779
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= 0.849710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775312 21.097315
2 0.849708 23.121739
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 -198.026581377068482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5697 %
Double Excitation Contribution : 3.4303 %
||T1||/||T2|| : 5.3058
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 | | -0.691265 |
| 7 7 | 1 1 | 183 | | 0.691265 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.038059 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.038059 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.058594 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.058594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196540
Printed all double excitations greater than 0.037042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7198 %
Double Excitation Contribution : 4.2802 %
||T1||/||T2|| : 4.7290
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 | | 0.676182 |
| 7 7 | 1 1 | 183 | | 0.676182 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.058916 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.092844 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.058916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195673
Printed all double excitations greater than 0.041377
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.775312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775224 21.094918
Converged root to diff. 0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.101065647116741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5844 %
Double Excitation Contribution : 3.4156 %
||T1||/||T2|| : 5.3176
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 | | -0.691318 |
| 7 7 | 1 1 | 183 | | 0.691318 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.037954 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.037954 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.058347 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.058347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036963
--------------------------
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= 0.997564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7401067457 20.1393290132
2 0.7617826910 20.7291614892
3 0.9981452240 27.1609131874
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.136182914420488
@@ 1 2 -198.114506969106316
@@ 1 3 -197.878144436111484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9716 %
Double Excitation Contribution (+/-): 0.5009 % / 0.5275 %
||T1||/||T2|| : 9.8103
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 | | 0.687265 |
| 7 7 | 1 1 | 183 | | 0.687265 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.040628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8028 %
Double Excitation Contribution (+/-): 0.2992 % / 0.8980 %
||T1||/||T2|| : 9.0845
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 | | 0.696569 |
| 7 7 | 1 1 | 183 | | -0.696569 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.048086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6131 %
Double Excitation Contribution (+/-): 0.4164 % / 0.9705 %
||T1||/||T2|| : 8.4323
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 | | 0.955742 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.031470 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.031470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023553
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= 0.998145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740109 20.139383
2 0.761785 20.729216
3 0.998147 27.160968
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.878142425627175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9716 %
Double Excitation Contribution (+/-): 0.5009 % / 0.5275 %
||T1||/||T2|| : 9.8103
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 | | 0.687265 |
| 7 7 | 1 1 | 183 | | 0.687265 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.040628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8028 %
Double Excitation Contribution (+/-): 0.2992 % / 0.8980 %
||T1||/||T2|| : 9.0845
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 | | 0.696569 |
| 7 7 | 1 1 | 183 | | -0.696569 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.048086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6131 %
Double Excitation Contribution (+/-): 0.4164 % / 0.9705 %
||T1||/||T2|| : 8.4323
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 | | 0.955742 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.031470 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.031470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023553
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= 0.761785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739700 20.128257
2 0.761425 20.719424
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= 0.761425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739699 20.128228
2 0.761424 20.719394
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 -198.114865901894262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9872 %
Double Excitation Contribution (+/-): 0.4902 % / 0.5226 %
||T1||/||T2|| : 9.8862
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 | | 0.687322 |
| 7 7 | 1 1 | 183 | | 0.687322 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.039864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8216 %
Double Excitation Contribution (+/-): 0.2953 % / 0.8831 %
||T1||/||T2|| : 9.1575
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 | | 0.696641 |
| 7 7 | 1 1 | 183 | | -0.696641 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.047261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021711
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.739699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.739670 20.127448
Converged root to diff. 0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.136619549590705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9885 %
Double Excitation Contribution (+/-): 0.4895 % / 0.5220 %
||T1||/||T2|| : 9.8926
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 | | 0.687326 |
| 7 7 | 1 1 | 183 | | 0.687326 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.039818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020115
*******************************************************************************
--------------------------
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= 1.080336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5153526669 14.0234594221
2 0.9316099119 25.3503952463
3 1.0759560738 29.2782541165
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.360936993223305
@@ 2 2 -197.944679748209467
@@ 2 3 -197.800333586328179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4290 %
Double Excitation Contribution : 4.5710 %
||T1||/||T2|| : 4.5692
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 | | 0.968976 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051946 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.092103 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.076220 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.045470 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.048077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8583 %
Double Excitation Contribution : 3.1417 %
||T1||/||T2|| : 5.5525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.752129 |
| 5 6 | 3 1 | 113 | | -0.598793 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 11 11 1 3 | 56 65 | 9400 | -0.011132 |
| 1 1 2 1 | 12 11 1 3 | 57 65 | 9401 | 0.008687 |
| 5 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.011082 |
| 5 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008734 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.015108 |
| 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | 0.007704 |
| 2 3 1 3 | 2 3 2 1 | 17 99 | 14325 | 0.011132 |
| 2 3 1 3 | 3 3 2 1 | 18 99 | 14326 | -0.008687 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.013768 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | 21922 | -0.010726 |
| 2 5 1 5 | 11 12 2 2 | 26 151 | 21926 | -0.007372 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.021956 |
| 2 5 1 5 | 5 13 1 2 | 5 152 | 22051 | 0.009468 |
| 2 5 1 5 | 13 14 1 2 | 13 153 | 22205 | 0.016953 |
| 2 5 1 5 | 14 14 1 2 | 14 153 | 22206 | -0.008971 |
| 2 5 1 5 | 10 14 3 2 | 40 153 | 22232 | -0.016947 |
| 2 5 1 5 | 11 14 3 2 | 41 153 | 22233 | 0.010081 |
| 2 5 1 5 | 14 16 2 2 | 29 155 | 22513 | -0.010817 |
| 2 5 1 5 | 15 16 2 2 | 30 155 | 22514 | -0.010559 |
| 2 5 1 5 | 3 16 3 2 | 33 155 | 22517 | -0.011860 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | 22641 | -0.017427 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | 22642 | 0.011387 |
| 2 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.007095 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.008080 |
| 1 5 2 5 | 12 11 1 2 | 57 150 | 21811 | -0.009376 |
| 1 5 2 5 | 4 12 1 2 | 49 151 | 21949 | -0.021427 |
| 1 5 2 5 | 6 12 1 2 | 51 151 | 21951 | -0.010632 |
| 1 5 2 5 | 19 12 1 2 | 64 151 | 21964 | -0.013434 |
| 1 5 2 5 | 21 12 1 2 | 66 151 | 21966 | -0.007437 |
| 1 5 2 5 | 4 13 1 2 | 49 152 | 22095 | 0.007670 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | 22247 | -0.015084 |
| 1 5 2 5 | 19 15 1 2 | 64 154 | 22402 | -0.011093 |
| 1 5 2 5 | 20 15 1 2 | 65 154 | 22403 | 0.008914 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | 22540 | -0.011292 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | 22542 | -0.008484 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | 22555 | -0.013271 |
| 1 5 2 5 | 2 18 1 2 | 47 157 | 22823 | -0.008713 |
| 4 5 3 5 | 1 16 1 2 | 73 155 | 22557 | -0.009018 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.034090 |
| 6 5 5 5 | 5 11 1 2 | 85 150 | 21839 | -0.009656 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.024609 |
| 6 5 5 5 | 12 12 2 2 | 107 151 | 22007 | -0.013554 |
| 6 5 5 5 | 14 12 2 2 | 109 151 | 22009 | 0.018572 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.007887 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.033990 |
| 5 5 6 5 | 26 12 1 2 | 136 151 | 22036 | 0.011702 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | 22161 | -0.012945 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | 22598 | -0.009570 |
| 5 5 6 5 | 13 20 1 2 | 123 159 | 23191 | 0.007354 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.013451 |
| 8 5 7 5 | 4 16 1 2 | 142 155 | 22626 | -0.018437 |
| 8 5 7 5 | 5 16 1 2 | 143 155 | 22627 | 0.013551 |
| 2 7 1 7 | 10 6 2 1 | 25 188 | 27327 | 0.011093 |
| 2 7 1 7 | 11 6 2 1 | 26 188 | 27328 | -0.008914 |
| 4 7 3 7 | 4 7 1 1 | 76 189 | 27524 | 0.007095 |
| 3 7 2 5 | 15 9 1 2 | 39 104 | 39101 | 0.010625 |
| 2 7 3 5 | 1 9 1 2 | 40 104 | 39102 | -0.007414 |
| 7 7 6 5 | 4 8 1 2 | 74 103 | 39036 | 0.007124 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | 52570 | -0.013216 |
| 6 5 1 1 | 11 8 1 3 | 11 64 | 52571 | 0.007408 |
| 6 5 1 1 | 5 9 2 3 | 20 65 | 52726 | -0.012800 |
| 6 5 1 1 | 6 9 2 3 | 21 65 | 52727 | 0.015848 |
| 6 5 1 1 | 8 9 2 3 | 23 65 | 52729 | 0.011914 |
| 6 5 1 1 | 1 10 1 3 | 1 66 | 52853 | 0.012382 |
| 6 5 1 1 | 2 10 1 3 | 2 66 | 52854 | 0.010440 |
| 5 5 2 1 | 7 8 1 3 | 52 64 | 52612 | -0.015997 |
| 5 5 2 1 | 11 8 1 3 | 56 64 | 52616 | -0.008252 |
| 5 5 2 1 | 2 9 1 3 | 47 65 | 52753 | 0.017422 |
| 5 5 2 1 | 3 9 1 3 | 48 65 | 52754 | -0.008767 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | 52768 | 0.012528 |
| 8 5 3 1 | 6 8 1 3 | 79 64 | 52639 | -0.021057 |
| 8 5 3 1 | 7 8 1 3 | 80 64 | 52640 | -0.016549 |
| 8 5 3 1 | 8 8 1 3 | 81 64 | 52641 | -0.016380 |
| 2 5 5 1 | 4 7 1 3 | 85 63 | 52499 | -0.007402 |
| 2 5 5 1 | 6 7 1 3 | 87 63 | 52501 | 0.019981 |
| 2 5 5 1 | 8 7 1 3 | 89 63 | 52503 | 0.007402 |
| 2 5 5 1 | 2 8 1 3 | 83 64 | 52643 | 0.009848 |
| 2 5 5 1 | 13 8 1 3 | 94 64 | 52654 | -0.015930 |
| 2 5 5 1 | 14 8 1 3 | 95 64 | 52655 | -0.013648 |
| 2 5 5 1 | 15 8 1 3 | 96 64 | 52656 | -0.013060 |
| 2 5 5 1 | 2 8 2 3 | 98 64 | 52658 | 0.007386 |
| 2 5 5 1 | 8 9 2 3 | 104 65 | 52810 | 0.012592 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.017404 |
| 1 5 6 1 | 4 7 1 3 | 115 63 | 52529 | -0.020794 |
| 1 5 6 1 | 6 7 1 3 | 117 63 | 52531 | -0.015522 |
| 1 5 6 1 | 27 8 1 3 | 138 64 | 52698 | 0.011907 |
| 1 5 6 1 | 20 9 1 3 | 131 65 | 52837 | 0.011015 |
| 1 5 6 1 | 21 9 1 3 | 132 65 | 52838 | 0.017098 |
| 1 5 6 1 | 22 9 1 3 | 133 65 | 52839 | 0.009610 |
| 1 5 6 1 | 24 9 1 3 | 135 65 | 52841 | -0.009538 |
| 4 5 7 1 | 3 7 1 3 | 141 63 | 52555 | -0.017758 |
| 4 5 7 1 | 4 7 1 3 | 142 63 | 52556 | 0.010481 |
| 4 5 7 1 | 1 8 1 3 | 139 64 | 52699 | -0.022090 |
| 4 5 7 1 | 3 8 1 3 | 141 64 | 52701 | -0.007472 |
| 4 5 7 1 | 8 9 1 3 | 146 65 | 52852 | 0.013945 |
| 6 1 1 5 | 7 13 1 2 | 7 154 | 65707 | -0.013338 |
| 6 1 1 5 | 7 13 2 2 | 22 154 | 65722 | -0.009483 |
| 5 1 2 5 | 25 18 1 2 | 70 159 | 66500 | -0.007643 |
| 5 1 2 5 | 27 24 1 2 | 72 165 | 67378 | -0.008706 |
| 5 1 2 5 | 28 24 1 2 | 73 165 | 67379 | 0.008199 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.025373 |
| 2 1 5 5 | 6 11 2 2 | 102 152 | 65510 | -0.014650 |
| 2 1 5 5 | 13 13 1 2 | 94 154 | 65794 | -0.007975 |
| 2 1 5 5 | 8 17 2 2 | 104 158 | 66388 | 0.010977 |
| 2 1 5 5 | 9 17 2 2 | 105 158 | 66389 | -0.014203 |
| 2 1 5 5 | 4 18 1 2 | 85 159 | 66515 | -0.008081 |
| 1 1 6 5 | 27 18 1 1 | 138 132 | 62626 | -0.007950 |
| 1 1 6 5 | 26 10 1 2 | 137 151 | 65399 | -0.010827 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.011274 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | 65525 | -0.012543 |
| 1 1 6 5 | 1 15 1 2 | 112 156 | 66104 | 0.009112 |
| 1 1 6 5 | 16 15 1 2 | 127 156 | 66119 | 0.008381 |
| 8 3 3 7 | 7 5 1 1 | 80 188 | 70744 | 0.007975 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.014838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.007090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5799 %
Double Excitation Contribution : 8.4201 %
||T1||/||T2|| : 3.2979
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 | | 0.833268 |
| 2 1 | 1 3 | 31 | | 0.393538 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.068472 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.126245 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.117949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191395
Printed all double excitations greater than 0.058035
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= 1.075956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515339 14.023079
2 0.931610 25.350398
3 1.075964 29.278477
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.800325382302645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4291 %
Double Excitation Contribution : 4.5709 %
||T1||/||T2|| : 4.5692
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 | | 0.968976 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051946 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.092101 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.076219 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.045469 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.048076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8583 %
Double Excitation Contribution : 3.1417 %
||T1||/||T2|| : 5.5525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.752129 |
| 5 6 | 3 1 | 113 | | -0.598793 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 11 11 1 3 | 56 65 | 9400 | -0.011132 |
| 1 1 2 1 | 12 11 1 3 | 57 65 | 9401 | 0.008687 |
| 5 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.011082 |
| 5 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008734 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.015108 |
| 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | 0.007704 |
| 2 3 1 3 | 2 3 2 1 | 17 99 | 14325 | 0.011132 |
| 2 3 1 3 | 3 3 2 1 | 18 99 | 14326 | -0.008687 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.013767 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | 21922 | -0.010726 |
| 2 5 1 5 | 11 12 2 2 | 26 151 | 21926 | -0.007372 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.021956 |
| 2 5 1 5 | 5 13 1 2 | 5 152 | 22051 | 0.009468 |
| 2 5 1 5 | 13 14 1 2 | 13 153 | 22205 | 0.016953 |
| 2 5 1 5 | 14 14 1 2 | 14 153 | 22206 | -0.008971 |
| 2 5 1 5 | 10 14 3 2 | 40 153 | 22232 | -0.016947 |
| 2 5 1 5 | 11 14 3 2 | 41 153 | 22233 | 0.010081 |
| 2 5 1 5 | 14 16 2 2 | 29 155 | 22513 | -0.010817 |
| 2 5 1 5 | 15 16 2 2 | 30 155 | 22514 | -0.010559 |
| 2 5 1 5 | 3 16 3 2 | 33 155 | 22517 | -0.011860 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | 22641 | -0.017427 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | 22642 | 0.011387 |
| 2 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.007095 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.008080 |
| 1 5 2 5 | 12 11 1 2 | 57 150 | 21811 | -0.009376 |
| 1 5 2 5 | 4 12 1 2 | 49 151 | 21949 | -0.021427 |
| 1 5 2 5 | 6 12 1 2 | 51 151 | 21951 | -0.010632 |
| 1 5 2 5 | 19 12 1 2 | 64 151 | 21964 | -0.013434 |
| 1 5 2 5 | 21 12 1 2 | 66 151 | 21966 | -0.007437 |
| 1 5 2 5 | 4 13 1 2 | 49 152 | 22095 | 0.007670 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | 22247 | -0.015084 |
| 1 5 2 5 | 19 15 1 2 | 64 154 | 22402 | -0.011093 |
| 1 5 2 5 | 20 15 1 2 | 65 154 | 22403 | 0.008914 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | 22540 | -0.011292 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | 22542 | -0.008484 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | 22555 | -0.013271 |
| 1 5 2 5 | 2 18 1 2 | 47 157 | 22823 | -0.008713 |
| 4 5 3 5 | 1 16 1 2 | 73 155 | 22557 | -0.009018 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.034090 |
| 6 5 5 5 | 5 11 1 2 | 85 150 | 21839 | -0.009656 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.024609 |
| 6 5 5 5 | 12 12 2 2 | 107 151 | 22007 | -0.013555 |
| 6 5 5 5 | 14 12 2 2 | 109 151 | 22009 | 0.018572 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.007887 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.033990 |
| 5 5 6 5 | 26 12 1 2 | 136 151 | 22036 | 0.011702 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | 22161 | -0.012946 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | 22598 | -0.009570 |
| 5 5 6 5 | 13 20 1 2 | 123 159 | 23191 | 0.007354 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.013450 |
| 8 5 7 5 | 4 16 1 2 | 142 155 | 22626 | -0.018437 |
| 8 5 7 5 | 5 16 1 2 | 143 155 | 22627 | 0.013551 |
| 2 7 1 7 | 10 6 2 1 | 25 188 | 27327 | 0.011093 |
| 2 7 1 7 | 11 6 2 1 | 26 188 | 27328 | -0.008914 |
| 4 7 3 7 | 4 7 1 1 | 76 189 | 27524 | 0.007095 |
| 3 7 2 5 | 15 9 1 2 | 39 104 | 39101 | 0.010625 |
| 2 7 3 5 | 1 9 1 2 | 40 104 | 39102 | -0.007414 |
| 7 7 6 5 | 4 8 1 2 | 74 103 | 39036 | 0.007124 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | 52570 | -0.013215 |
| 6 5 1 1 | 11 8 1 3 | 11 64 | 52571 | 0.007408 |
| 6 5 1 1 | 5 9 2 3 | 20 65 | 52726 | -0.012800 |
| 6 5 1 1 | 6 9 2 3 | 21 65 | 52727 | 0.015848 |
| 6 5 1 1 | 8 9 2 3 | 23 65 | 52729 | 0.011914 |
| 6 5 1 1 | 1 10 1 3 | 1 66 | 52853 | 0.012382 |
| 6 5 1 1 | 2 10 1 3 | 2 66 | 52854 | 0.010440 |
| 5 5 2 1 | 7 8 1 3 | 52 64 | 52612 | -0.015997 |
| 5 5 2 1 | 11 8 1 3 | 56 64 | 52616 | -0.008252 |
| 5 5 2 1 | 2 9 1 3 | 47 65 | 52753 | 0.017422 |
| 5 5 2 1 | 3 9 1 3 | 48 65 | 52754 | -0.008767 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | 52768 | 0.012528 |
| 8 5 3 1 | 6 8 1 3 | 79 64 | 52639 | -0.021057 |
| 8 5 3 1 | 7 8 1 3 | 80 64 | 52640 | -0.016549 |
| 8 5 3 1 | 8 8 1 3 | 81 64 | 52641 | -0.016380 |
| 2 5 5 1 | 4 7 1 3 | 85 63 | 52499 | -0.007402 |
| 2 5 5 1 | 6 7 1 3 | 87 63 | 52501 | 0.019981 |
| 2 5 5 1 | 8 7 1 3 | 89 63 | 52503 | 0.007402 |
| 2 5 5 1 | 2 8 1 3 | 83 64 | 52643 | 0.009848 |
| 2 5 5 1 | 13 8 1 3 | 94 64 | 52654 | -0.015930 |
| 2 5 5 1 | 14 8 1 3 | 95 64 | 52655 | -0.013648 |
| 2 5 5 1 | 15 8 1 3 | 96 64 | 52656 | -0.013060 |
| 2 5 5 1 | 2 8 2 3 | 98 64 | 52658 | 0.007386 |
| 2 5 5 1 | 8 9 2 3 | 104 65 | 52810 | 0.012592 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.017404 |
| 1 5 6 1 | 4 7 1 3 | 115 63 | 52529 | -0.020794 |
| 1 5 6 1 | 6 7 1 3 | 117 63 | 52531 | -0.015522 |
| 1 5 6 1 | 27 8 1 3 | 138 64 | 52698 | 0.011907 |
| 1 5 6 1 | 20 9 1 3 | 131 65 | 52837 | 0.011015 |
| 1 5 6 1 | 21 9 1 3 | 132 65 | 52838 | 0.017098 |
| 1 5 6 1 | 22 9 1 3 | 133 65 | 52839 | 0.009610 |
| 1 5 6 1 | 24 9 1 3 | 135 65 | 52841 | -0.009538 |
| 4 5 7 1 | 3 7 1 3 | 141 63 | 52555 | -0.017758 |
| 4 5 7 1 | 4 7 1 3 | 142 63 | 52556 | 0.010481 |
| 4 5 7 1 | 1 8 1 3 | 139 64 | 52699 | -0.022090 |
| 4 5 7 1 | 3 8 1 3 | 141 64 | 52701 | -0.007472 |
| 4 5 7 1 | 8 9 1 3 | 146 65 | 52852 | 0.013945 |
| 6 1 1 5 | 7 13 1 2 | 7 154 | 65707 | -0.013338 |
| 6 1 1 5 | 7 13 2 2 | 22 154 | 65722 | -0.009482 |
| 5 1 2 5 | 25 18 1 2 | 70 159 | 66500 | -0.007643 |
| 5 1 2 5 | 27 24 1 2 | 72 165 | 67378 | -0.008706 |
| 5 1 2 5 | 28 24 1 2 | 73 165 | 67379 | 0.008199 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.025370 |
| 2 1 5 5 | 6 11 2 2 | 102 152 | 65510 | -0.014650 |
| 2 1 5 5 | 13 13 1 2 | 94 154 | 65794 | -0.007975 |
| 2 1 5 5 | 8 17 2 2 | 104 158 | 66388 | 0.010977 |
| 2 1 5 5 | 9 17 2 2 | 105 158 | 66389 | -0.014203 |
| 2 1 5 5 | 4 18 1 2 | 85 159 | 66515 | -0.008081 |
| 1 1 6 5 | 27 18 1 1 | 138 132 | 62626 | -0.007950 |
| 1 1 6 5 | 26 10 1 2 | 137 151 | 65399 | -0.010827 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.011270 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | 65525 | -0.012543 |
| 1 1 6 5 | 1 15 1 2 | 112 156 | 66104 | 0.009112 |
| 1 1 6 5 | 16 15 1 2 | 127 156 | 66119 | 0.008381 |
| 8 3 3 7 | 7 5 1 1 | 80 188 | 70744 | 0.007975 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.014839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.007090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5906 %
Double Excitation Contribution : 8.4094 %
||T1||/||T2|| : 3.3002
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 | | 0.833305 |
| 2 1 | 1 3 | 31 | | 0.393571 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.068450 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.126082 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.117743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191406
Printed all double excitations greater than 0.057998
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= 0.931610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515029 14.014654
2 0.931658 25.351700
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.944631793854001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5011 %
Double Excitation Contribution : 4.4989 %
||T1||/||T2|| : 4.6073
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 | | 0.969356 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.051570 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.090820 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.074914 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.044943 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.047608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195449
Printed all double excitations greater than 0.042421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8833 %
Double Excitation Contribution : 3.1167 %
||T1||/||T2|| : 5.5754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.752519 |
| 5 6 | 3 1 | 113 | | -0.598512 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 11 11 1 3 | 56 65 | 9400 | -0.011116 |
| 1 1 2 1 | 12 11 1 3 | 57 65 | 9401 | 0.008672 |
| 5 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.011072 |
| 5 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008723 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | 0.015009 |
| 8 1 7 1 | 4 8 1 3 | 142 62 | 9048 | 0.007640 |
| 2 3 1 3 | 2 3 2 1 | 17 99 | 14325 | 0.011116 |
| 2 3 1 3 | 3 3 2 1 | 18 99 | 14326 | -0.008672 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.013584 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | 21922 | -0.010633 |
| 2 5 1 5 | 11 12 2 2 | 26 151 | 21926 | -0.007370 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.021744 |
| 2 5 1 5 | 5 13 1 2 | 5 152 | 22051 | 0.009463 |
| 2 5 1 5 | 13 14 1 2 | 13 153 | 22205 | 0.016934 |
| 2 5 1 5 | 14 14 1 2 | 14 153 | 22206 | -0.008952 |
| 2 5 1 5 | 10 14 3 2 | 40 153 | 22232 | -0.016852 |
| 2 5 1 5 | 11 14 3 2 | 41 153 | 22233 | 0.010077 |
| 2 5 1 5 | 14 16 2 2 | 29 155 | 22513 | -0.010793 |
| 2 5 1 5 | 15 16 2 2 | 30 155 | 22514 | -0.010530 |
| 2 5 1 5 | 3 16 3 2 | 33 155 | 22517 | -0.011850 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | 22641 | -0.017381 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | 22642 | 0.011374 |
| 2 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.007097 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | 0.007972 |
| 1 5 2 5 | 12 11 1 2 | 57 150 | 21811 | -0.009341 |
| 1 5 2 5 | 4 12 1 2 | 49 151 | 21949 | -0.021320 |
| 1 5 2 5 | 6 12 1 2 | 51 151 | 21951 | -0.010635 |
| 1 5 2 5 | 19 12 1 2 | 64 151 | 21964 | -0.013335 |
| 1 5 2 5 | 21 12 1 2 | 66 151 | 21966 | -0.007437 |
| 1 5 2 5 | 4 13 1 2 | 49 152 | 22095 | 0.007668 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | 22247 | -0.015001 |
| 1 5 2 5 | 19 15 1 2 | 64 154 | 22402 | -0.011080 |
| 1 5 2 5 | 20 15 1 2 | 65 154 | 22403 | 0.008900 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | 22540 | -0.011262 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | 22542 | -0.008478 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | 22555 | -0.013238 |
| 1 5 2 5 | 2 18 1 2 | 47 157 | 22823 | -0.008692 |
| 4 5 3 5 | 1 16 1 2 | 73 155 | 22557 | -0.009011 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.033423 |
| 6 5 5 5 | 5 11 1 2 | 85 150 | 21839 | -0.009617 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | 0.023996 |
| 6 5 5 5 | 12 12 2 2 | 107 151 | 22007 | -0.013493 |
| 6 5 5 5 | 14 12 2 2 | 109 151 | 22009 | 0.018549 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.007739 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.033764 |
| 5 5 6 5 | 26 12 1 2 | 136 151 | 22036 | 0.011703 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | 22161 | -0.012911 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | 22598 | -0.009550 |
| 5 5 6 5 | 13 20 1 2 | 123 159 | 23191 | 0.007352 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.013287 |
| 8 5 7 5 | 4 16 1 2 | 142 155 | 22626 | -0.018393 |
| 8 5 7 5 | 5 16 1 2 | 143 155 | 22627 | 0.013538 |
| 2 7 1 7 | 10 6 2 1 | 25 188 | 27327 | 0.011080 |
| 2 7 1 7 | 11 6 2 1 | 26 188 | 27328 | -0.008900 |
| 4 7 3 7 | 4 7 1 1 | 76 189 | 27524 | 0.007097 |
| 3 7 2 5 | 15 9 1 2 | 39 104 | 39101 | 0.010523 |
| 2 7 3 5 | 1 9 1 2 | 40 104 | 39102 | -0.007410 |
| 7 7 6 5 | 4 8 1 2 | 74 103 | 39036 | 0.007082 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | 52570 | -0.013183 |
| 6 5 1 1 | 11 8 1 3 | 11 64 | 52571 | 0.007407 |
| 6 5 1 1 | 5 9 2 3 | 20 65 | 52726 | -0.012781 |
| 6 5 1 1 | 6 9 2 3 | 21 65 | 52727 | 0.015820 |
| 6 5 1 1 | 8 9 2 3 | 23 65 | 52729 | 0.011896 |
| 6 5 1 1 | 1 10 1 3 | 1 66 | 52853 | 0.012359 |
| 6 5 1 1 | 2 10 1 3 | 2 66 | 52854 | 0.010427 |
| 5 5 2 1 | 7 8 1 3 | 52 64 | 52612 | -0.015957 |
| 5 5 2 1 | 11 8 1 3 | 56 64 | 52616 | -0.008249 |
| 5 5 2 1 | 2 9 1 3 | 47 65 | 52753 | 0.017391 |
| 5 5 2 1 | 3 9 1 3 | 48 65 | 52754 | -0.008762 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | 52768 | 0.012506 |
| 8 5 3 1 | 6 8 1 3 | 79 64 | 52639 | -0.020985 |
| 8 5 3 1 | 7 8 1 3 | 80 64 | 52640 | -0.016520 |
| 8 5 3 1 | 8 8 1 3 | 81 64 | 52641 | -0.016373 |
| 2 5 5 1 | 4 7 1 3 | 85 63 | 52499 | -0.007395 |
| 2 5 5 1 | 6 7 1 3 | 87 63 | 52501 | 0.019971 |
| 2 5 5 1 | 8 7 1 3 | 89 63 | 52503 | 0.007402 |
| 2 5 5 1 | 2 8 1 3 | 83 64 | 52643 | 0.009851 |
| 2 5 5 1 | 13 8 1 3 | 94 64 | 52654 | -0.015859 |
| 2 5 5 1 | 14 8 1 3 | 95 64 | 52655 | -0.013622 |
| 2 5 5 1 | 15 8 1 3 | 96 64 | 52656 | -0.013050 |
| 2 5 5 1 | 2 8 2 3 | 98 64 | 52658 | 0.007389 |
| 2 5 5 1 | 8 9 2 3 | 104 65 | 52810 | 0.012566 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.017383 |
| 1 5 6 1 | 4 7 1 3 | 115 63 | 52529 | -0.020773 |
| 1 5 6 1 | 6 7 1 3 | 117 63 | 52531 | -0.015517 |
| 1 5 6 1 | 27 8 1 3 | 138 64 | 52698 | 0.011900 |
| 1 5 6 1 | 20 9 1 3 | 131 65 | 52837 | 0.010992 |
| 1 5 6 1 | 21 9 1 3 | 132 65 | 52838 | 0.017070 |
| 1 5 6 1 | 22 9 1 3 | 133 65 | 52839 | 0.009599 |
| 1 5 6 1 | 24 9 1 3 | 135 65 | 52841 | -0.009529 |
| 4 5 7 1 | 3 7 1 3 | 141 63 | 52555 | -0.017728 |
| 4 5 7 1 | 4 7 1 3 | 142 63 | 52556 | 0.010481 |
| 4 5 7 1 | 1 8 1 3 | 139 64 | 52699 | -0.022071 |
| 4 5 7 1 | 3 8 1 3 | 141 64 | 52701 | -0.007466 |
| 4 5 7 1 | 8 9 1 3 | 146 65 | 52852 | 0.013913 |
| 6 1 1 5 | 7 13 1 2 | 7 154 | 65707 | -0.013063 |
| 6 1 1 5 | 7 13 2 2 | 22 154 | 65722 | -0.009255 |
| 5 1 2 5 | 25 18 1 2 | 70 159 | 66500 | -0.007638 |
| 5 1 2 5 | 27 24 1 2 | 72 165 | 67378 | -0.008704 |
| 5 1 2 5 | 28 24 1 2 | 73 165 | 67379 | 0.008193 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.024918 |
| 2 1 5 5 | 6 11 2 2 | 102 152 | 65510 | -0.014582 |
| 2 1 5 5 | 13 13 1 2 | 94 154 | 65794 | -0.007954 |
| 2 1 5 5 | 8 17 2 2 | 104 158 | 66388 | 0.010967 |
| 2 1 5 5 | 9 17 2 2 | 105 158 | 66389 | -0.014192 |
| 2 1 5 5 | 4 18 1 2 | 85 159 | 66515 | -0.008073 |
| 1 1 6 5 | 27 18 1 1 | 138 132 | 62626 | -0.007943 |
| 1 1 6 5 | 26 10 1 2 | 137 151 | 65399 | -0.010770 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.011082 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | 65525 | -0.012479 |
| 1 1 6 5 | 1 15 1 2 | 112 156 | 66104 | 0.009098 |
| 1 1 6 5 | 16 15 1 2 | 127 156 | 66119 | 0.008366 |
| 8 3 3 7 | 7 5 1 1 | 80 188 | 70744 | 0.007954 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.014528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.007062
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.515029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514325 13.995488
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514323 13.995445
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.361966507915213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6622 %
Double Excitation Contribution : 4.3378 %
||T1||/||T2|| : 4.6961
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 | | 0.970209 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.050698 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.087941 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.072005 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | -0.043759 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | -0.046541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041655
*******************************************************************************
--------------------------
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= 1.047825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4977642209 13.5448534617
2 0.8743890211 23.7933356021
3 1.0442585657 28.4157210466
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.378525439172961
@@ 2 2 -198.001900639004930
@@ 2 3 -197.832031094373463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5473 %
Double Excitation Contribution (+/-): 0.4159 % / 1.0368 %
||T1||/||T2|| : 8.2365
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 | | 0.976154 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.042383 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.032378 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.037806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0248 %
Double Excitation Contribution (+/-): 0.2406 % / 0.7346 %
||T1||/||T2|| : 10.0769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.708185 |
| 5 6 | 3 1 | 113 | | -0.654999 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 11 11 1 3 | 56 65 | (-) 9400 | -0.005216 |
| 1 1 2 1 | 12 11 1 3 | 57 65 | (-) 9401 | 0.004884 |
| 6 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.005297 |
| 6 1 5 1 | 6 8 2 3 | 101 62 | (+) 9007 | -0.006789 |
| 5 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005103 |
| 5 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004753 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | (+) 9033 | 0.005971 |
| 8 1 7 1 | 4 8 1 3 | 142 62 | (-) 9048 | -0.004534 |
| 2 3 1 3 | 2 3 2 1 | 17 99 | (-) 14325 | 0.005216 |
| 2 3 1 3 | 3 3 2 1 | 18 99 | (-) 14326 | -0.004884 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | (+) 21767 | 0.006286 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | (-) 21767 | -0.008708 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.005974 |
| 2 5 1 5 | 12 12 2 2 | 27 151 | (+) 21927 | -0.004095 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.005141 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.008481 |
| 2 5 1 5 | 14 14 1 2 | 14 153 | (-) 22206 | -0.005257 |
| 2 5 1 5 | 10 14 3 2 | 40 153 | (-) 22232 | -0.004766 |
| 2 5 1 5 | 14 16 2 2 | 29 155 | (-) 22513 | 0.006367 |
| 2 5 1 5 | 15 16 2 2 | 30 155 | (-) 22514 | 0.005299 |
| 2 5 1 5 | 3 16 3 2 | 33 155 | (-) 22517 | 0.006049 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | (+) 22641 | -0.007828 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | (-) 22641 | 0.008955 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | (+) 22642 | 0.004537 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | (-) 22642 | -0.005760 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | (-) 21810 | -0.005093 |
| 1 5 2 5 | 12 11 1 2 | 57 150 | (-) 21811 | -0.004109 |
| 1 5 2 5 | 13 11 1 2 | 58 150 | (-) 21812 | 0.009558 |
| 1 5 2 5 | 4 12 1 2 | 49 151 | (-) 21949 | 0.006679 |
| 1 5 2 5 | 5 12 1 2 | 50 151 | (+) 21950 | 0.008192 |
| 1 5 2 5 | 6 12 1 2 | 51 151 | (-) 21951 | 0.004011 |
| 1 5 2 5 | 19 12 1 2 | 64 151 | (+) 21964 | -0.004049 |
| 1 5 2 5 | 19 12 1 2 | 64 151 | (-) 21964 | 0.005303 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | (+) 22247 | -0.005158 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | (-) 22247 | 0.008078 |
| 1 5 2 5 | 19 15 1 2 | 64 154 | (-) 22402 | -0.005204 |
| 1 5 2 5 | 20 15 1 2 | 65 154 | (-) 22403 | 0.004885 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | (+) 22540 | -0.006894 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | (-) 22540 | 0.006470 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | (+) 22542 | -0.004724 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | (-) 22542 | 0.004448 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | (+) 22555 | -0.005786 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | (-) 22555 | 0.006793 |
| 4 5 3 5 | 4 13 1 2 | 76 152 | (+) 22122 | -0.004365 |
| 4 5 3 5 | 6 13 1 2 | 78 152 | (+) 22124 | 0.004164 |
| 4 5 3 5 | 1 16 1 2 | 73 155 | (-) 22557 | 0.004598 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.010319 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.010925 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.016072 |
| 6 5 5 5 | 5 11 2 2 | 100 150 | (-) 21854 | 0.004427 |
| 6 5 5 5 | 12 12 2 2 | 107 151 | (-) 22007 | 0.005705 |
| 6 5 5 5 | 14 12 2 2 | 109 151 | (-) 22009 | -0.005365 |
| 6 5 5 5 | 5 13 2 2 | 100 152 | (+) 22146 | -0.009178 |
| 6 5 5 5 | 5 13 2 2 | 100 152 | (-) 22146 | 0.004884 |
| 6 5 5 5 | 6 13 2 2 | 101 152 | (+) 22147 | -0.006674 |
| 6 5 5 5 | 7 13 2 2 | 102 152 | (+) 22148 | -0.006856 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.004619 |
| 5 5 6 5 | 8 10 1 2 | 118 149 | (+) 21726 | 0.004466 |
| 5 5 6 5 | 8 10 1 2 | 118 149 | (-) 21726 | -0.003974 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.014358 |
| 5 5 6 5 | 26 12 1 2 | 136 151 | (-) 22036 | -0.006787 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | (+) 22161 | -0.004229 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | (-) 22161 | 0.006635 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | (+) 22598 | -0.005222 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | (-) 22598 | 0.004719 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (+) 21752 | 0.005660 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.008831 |
| 8 5 7 5 | 4 16 1 2 | 142 155 | (-) 22626 | 0.005053 |
| 2 7 1 7 | 10 6 2 1 | 25 188 | (-) 27327 | 0.005204 |
| 2 7 1 7 | 11 6 2 1 | 26 188 | (-) 27328 | -0.004885 |
| 4 3 1 1 | 8 7 3 3 | 24 37 | (+) 32386 | 0.004699 |
| 4 3 1 1 | 8 10 2 3 | 16 40 | (+) 32678 | 0.005037 |
| 4 3 1 1 | 1 10 3 3 | 17 40 | (+) 32679 | -0.004691 |
| 3 3 2 1 | 1 7 1 3 | 25 37 | (+) 32387 | -0.005050 |
| 8 3 5 1 | 8 8 2 3 | 70 38 | (+) 32532 | 0.006237 |
| 7 3 6 1 | 1 8 1 3 | 71 38 | (+) 32533 | -0.006556 |
| 3 7 2 5 | 15 9 1 2 | 39 104 | (-) 39101 | -0.005672 |
| 2 7 3 5 | 2 9 1 2 | 41 104 | (-) 39103 | 0.010456 |
| 6 7 7 5 | 2 10 1 2 | 87 105 | (-) 39249 | -0.004410 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | (+) 52570 | -0.004909 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | (-) 52570 | 0.006353 |
| 6 5 1 1 | 5 9 2 3 | 20 65 | (-) 52726 | 0.008007 |
| 6 5 1 1 | 6 9 2 3 | 21 65 | (-) 52727 | -0.009628 |
| 6 5 1 1 | 8 9 2 3 | 23 65 | (-) 52729 | -0.006778 |
| 6 5 1 1 | 1 10 1 3 | 1 66 | (-) 52853 | -0.006756 |
| 6 5 1 1 | 2 10 1 3 | 2 66 | (-) 52854 | -0.005767 |
| 5 5 2 1 | 7 8 1 3 | 52 64 | (-) 52612 | 0.007772 |
| 5 5 2 1 | 2 9 1 3 | 47 65 | (-) 52753 | -0.008024 |
| 5 5 2 1 | 3 9 1 3 | 48 65 | (-) 52754 | 0.004218 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | (+) 52768 | 0.005157 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | (-) 52768 | -0.006794 |
| 8 5 3 1 | 6 8 1 3 | 79 64 | (-) 52639 | 0.010904 |
| 8 5 3 1 | 7 8 1 3 | 80 64 | (-) 52640 | 0.007432 |
| 8 5 3 1 | 8 8 1 3 | 81 64 | (-) 52641 | 0.008553 |
| 2 5 5 1 | 6 7 1 3 | 87 63 | (-) 52501 | -0.007745 |
| 2 5 5 1 | 2 8 1 3 | 83 64 | (-) 52643 | -0.004452 |
| 2 5 5 1 | 13 8 1 3 | 94 64 | (-) 52654 | 0.007667 |
| 2 5 5 1 | 14 8 1 3 | 95 64 | (-) 52655 | 0.006274 |
| 2 5 5 1 | 15 8 1 3 | 96 64 | (-) 52656 | 0.006151 |
| 2 5 5 1 | 8 9 2 3 | 104 65 | (-) 52810 | -0.008676 |
| 2 5 5 1 | 8 12 1 3 | 89 68 | (-) 53233 | -0.004203 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | (-) 52528 | -0.007271 |
| 1 5 6 1 | 4 7 1 3 | 115 63 | (-) 52529 | 0.008920 |
| 1 5 6 1 | 6 7 1 3 | 117 63 | (-) 52531 | 0.007073 |
| 1 5 6 1 | 26 8 1 3 | 137 64 | (-) 52697 | -0.004196 |
| 1 5 6 1 | 20 9 1 3 | 131 65 | (-) 52837 | -0.014742 |
| 1 5 6 1 | 21 9 1 3 | 132 65 | (-) 52838 | -0.006686 |
| 1 5 6 1 | 22 9 1 3 | 133 65 | (-) 52839 | -0.009726 |
| 1 5 6 1 | 13 11 1 3 | 124 67 | (+) 53122 | 0.004550 |
| 4 5 7 1 | 3 7 1 3 | 141 63 | (-) 52555 | 0.007830 |
| 4 5 7 1 | 4 7 1 3 | 142 63 | (-) 52556 | -0.004646 |
| 4 5 7 1 | 1 8 1 3 | 139 64 | (-) 52699 | 0.005488 |
| 4 5 7 1 | 8 9 1 3 | 146 65 | (-) 52852 | -0.007569 |
| 6 1 1 5 | 7 13 2 2 | 22 154 | (-) 65722 | 0.005173 |
| 2 1 5 5 | 9 17 2 2 | 105 158 | (-) 66389 | 0.004551 |
| 2 1 5 5 | 4 18 1 2 | 85 159 | (+) 66515 | -0.004107 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.008662 |
| 1 1 6 5 | 26 10 1 2 | 137 151 | (-) 65399 | 0.011161 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.006648 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | (+) 65525 | -0.004584 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | (-) 65525 | 0.005983 |
| 1 1 6 5 | 16 15 1 2 | 127 156 | (-) 66119 | -0.004050 |
| 3 3 6 5 | 6 7 1 2 | 76 103 | (-) 82546 | 0.006006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.003950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1101 %
Double Excitation Contribution (+/-): 0.6941 % / 2.1959 %
||T1||/||T2|| : 5.7968
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 | | 0.785976 |
| 2 1 | 1 3 | 31 | | 0.387036 |
| 5 6 | 3 1 | 113 | | -0.342530 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.077113 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.049689 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.055368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.033999
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= 1.044259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497745 13.544321
2 0.874387 23.793274
3 1.044248 28.415444
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.832041281621741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5473 %
Double Excitation Contribution (+/-): 0.4159 % / 1.0368 %
||T1||/||T2|| : 8.2364
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 | | 0.976155 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.042383 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.032378 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.037807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0248 %
Double Excitation Contribution (+/-): 0.2406 % / 0.7345 %
||T1||/||T2|| : 10.0769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.708186 |
| 5 6 | 3 1 | 113 | | -0.655000 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 11 11 1 3 | 56 65 | (-) 9400 | -0.005216 |
| 1 1 2 1 | 12 11 1 3 | 57 65 | (-) 9401 | 0.004884 |
| 6 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.005297 |
| 6 1 5 1 | 6 8 2 3 | 101 62 | (+) 9007 | -0.006790 |
| 5 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005103 |
| 5 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004753 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | (+) 9033 | 0.005971 |
| 8 1 7 1 | 4 8 1 3 | 142 62 | (-) 9048 | -0.004534 |
| 2 3 1 3 | 2 3 2 1 | 17 99 | (-) 14325 | 0.005216 |
| 2 3 1 3 | 3 3 2 1 | 18 99 | (-) 14326 | -0.004884 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | (+) 21767 | 0.006285 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | (-) 21767 | -0.008708 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.005974 |
| 2 5 1 5 | 12 12 2 2 | 27 151 | (+) 21927 | -0.004095 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.005141 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.008481 |
| 2 5 1 5 | 14 14 1 2 | 14 153 | (-) 22206 | -0.005257 |
| 2 5 1 5 | 10 14 3 2 | 40 153 | (-) 22232 | -0.004766 |
| 2 5 1 5 | 14 16 2 2 | 29 155 | (-) 22513 | 0.006367 |
| 2 5 1 5 | 15 16 2 2 | 30 155 | (-) 22514 | 0.005299 |
| 2 5 1 5 | 3 16 3 2 | 33 155 | (-) 22517 | 0.006049 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | (+) 22641 | -0.007828 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | (-) 22641 | 0.008955 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | (+) 22642 | 0.004537 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | (-) 22642 | -0.005760 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | (-) 21810 | -0.005093 |
| 1 5 2 5 | 12 11 1 2 | 57 150 | (-) 21811 | -0.004109 |
| 1 5 2 5 | 13 11 1 2 | 58 150 | (-) 21812 | 0.009558 |
| 1 5 2 5 | 4 12 1 2 | 49 151 | (-) 21949 | 0.006679 |
| 1 5 2 5 | 5 12 1 2 | 50 151 | (+) 21950 | 0.008192 |
| 1 5 2 5 | 6 12 1 2 | 51 151 | (-) 21951 | 0.004011 |
| 1 5 2 5 | 19 12 1 2 | 64 151 | (+) 21964 | -0.004049 |
| 1 5 2 5 | 19 12 1 2 | 64 151 | (-) 21964 | 0.005303 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | (+) 22247 | -0.005158 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | (-) 22247 | 0.008078 |
| 1 5 2 5 | 19 15 1 2 | 64 154 | (-) 22402 | -0.005204 |
| 1 5 2 5 | 20 15 1 2 | 65 154 | (-) 22403 | 0.004885 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | (+) 22540 | -0.006894 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | (-) 22540 | 0.006470 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | (+) 22542 | -0.004724 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | (-) 22542 | 0.004448 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | (+) 22555 | -0.005786 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | (-) 22555 | 0.006793 |
| 4 5 3 5 | 4 13 1 2 | 76 152 | (+) 22122 | -0.004365 |
| 4 5 3 5 | 6 13 1 2 | 78 152 | (+) 22124 | 0.004164 |
| 4 5 3 5 | 1 16 1 2 | 73 155 | (-) 22557 | 0.004598 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.010318 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.010924 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.016071 |
| 6 5 5 5 | 5 11 2 2 | 100 150 | (-) 21854 | 0.004427 |
| 6 5 5 5 | 12 12 2 2 | 107 151 | (-) 22007 | 0.005705 |
| 6 5 5 5 | 14 12 2 2 | 109 151 | (-) 22009 | -0.005365 |
| 6 5 5 5 | 5 13 2 2 | 100 152 | (+) 22146 | -0.009178 |
| 6 5 5 5 | 5 13 2 2 | 100 152 | (-) 22146 | 0.004884 |
| 6 5 5 5 | 6 13 2 2 | 101 152 | (+) 22147 | -0.006674 |
| 6 5 5 5 | 7 13 2 2 | 102 152 | (+) 22148 | -0.006856 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.004618 |
| 5 5 6 5 | 8 10 1 2 | 118 149 | (+) 21726 | 0.004466 |
| 5 5 6 5 | 8 10 1 2 | 118 149 | (-) 21726 | -0.003973 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.014358 |
| 5 5 6 5 | 26 12 1 2 | 136 151 | (-) 22036 | -0.006787 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | (+) 22161 | -0.004229 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | (-) 22161 | 0.006635 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | (+) 22598 | -0.005222 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | (-) 22598 | 0.004719 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (+) 21752 | 0.005660 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.008831 |
| 8 5 7 5 | 4 16 1 2 | 142 155 | (-) 22626 | 0.005053 |
| 2 7 1 7 | 10 6 2 1 | 25 188 | (-) 27327 | 0.005204 |
| 2 7 1 7 | 11 6 2 1 | 26 188 | (-) 27328 | -0.004885 |
| 4 3 1 1 | 8 7 3 3 | 24 37 | (+) 32386 | 0.004699 |
| 4 3 1 1 | 8 10 2 3 | 16 40 | (+) 32678 | 0.005037 |
| 4 3 1 1 | 1 10 3 3 | 17 40 | (+) 32679 | -0.004691 |
| 3 3 2 1 | 1 7 1 3 | 25 37 | (+) 32387 | -0.005050 |
| 8 3 5 1 | 8 8 2 3 | 70 38 | (+) 32532 | 0.006237 |
| 7 3 6 1 | 1 8 1 3 | 71 38 | (+) 32533 | -0.006556 |
| 3 7 2 5 | 15 9 1 2 | 39 104 | (-) 39101 | -0.005672 |
| 2 7 3 5 | 2 9 1 2 | 41 104 | (-) 39103 | 0.010456 |
| 6 7 7 5 | 2 10 1 2 | 87 105 | (-) 39249 | -0.004410 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | (+) 52570 | -0.004909 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | (-) 52570 | 0.006353 |
| 6 5 1 1 | 5 9 2 3 | 20 65 | (-) 52726 | 0.008007 |
| 6 5 1 1 | 6 9 2 3 | 21 65 | (-) 52727 | -0.009628 |
| 6 5 1 1 | 8 9 2 3 | 23 65 | (-) 52729 | -0.006778 |
| 6 5 1 1 | 1 10 1 3 | 1 66 | (-) 52853 | -0.006756 |
| 6 5 1 1 | 2 10 1 3 | 2 66 | (-) 52854 | -0.005767 |
| 5 5 2 1 | 7 8 1 3 | 52 64 | (-) 52612 | 0.007772 |
| 5 5 2 1 | 2 9 1 3 | 47 65 | (-) 52753 | -0.008024 |
| 5 5 2 1 | 3 9 1 3 | 48 65 | (-) 52754 | 0.004218 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | (+) 52768 | 0.005157 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | (-) 52768 | -0.006794 |
| 8 5 3 1 | 6 8 1 3 | 79 64 | (-) 52639 | 0.010904 |
| 8 5 3 1 | 7 8 1 3 | 80 64 | (-) 52640 | 0.007432 |
| 8 5 3 1 | 8 8 1 3 | 81 64 | (-) 52641 | 0.008553 |
| 2 5 5 1 | 6 7 1 3 | 87 63 | (-) 52501 | -0.007745 |
| 2 5 5 1 | 2 8 1 3 | 83 64 | (-) 52643 | -0.004452 |
| 2 5 5 1 | 13 8 1 3 | 94 64 | (-) 52654 | 0.007667 |
| 2 5 5 1 | 14 8 1 3 | 95 64 | (-) 52655 | 0.006274 |
| 2 5 5 1 | 15 8 1 3 | 96 64 | (-) 52656 | 0.006151 |
| 2 5 5 1 | 8 9 2 3 | 104 65 | (-) 52810 | -0.008676 |
| 2 5 5 1 | 8 12 1 3 | 89 68 | (-) 53233 | -0.004203 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | (-) 52528 | -0.007271 |
| 1 5 6 1 | 4 7 1 3 | 115 63 | (-) 52529 | 0.008920 |
| 1 5 6 1 | 6 7 1 3 | 117 63 | (-) 52531 | 0.007073 |
| 1 5 6 1 | 26 8 1 3 | 137 64 | (-) 52697 | -0.004196 |
| 1 5 6 1 | 20 9 1 3 | 131 65 | (-) 52837 | -0.014742 |
| 1 5 6 1 | 21 9 1 3 | 132 65 | (-) 52838 | -0.006686 |
| 1 5 6 1 | 22 9 1 3 | 133 65 | (-) 52839 | -0.009726 |
| 1 5 6 1 | 13 11 1 3 | 124 67 | (+) 53122 | 0.004550 |
| 4 5 7 1 | 3 7 1 3 | 141 63 | (-) 52555 | 0.007830 |
| 4 5 7 1 | 4 7 1 3 | 142 63 | (-) 52556 | -0.004646 |
| 4 5 7 1 | 1 8 1 3 | 139 64 | (-) 52699 | 0.005488 |
| 4 5 7 1 | 8 9 1 3 | 146 65 | (-) 52852 | -0.007569 |
| 6 1 1 5 | 7 13 2 2 | 22 154 | (-) 65722 | 0.005173 |
| 2 1 5 5 | 9 17 2 2 | 105 158 | (-) 66389 | 0.004551 |
| 2 1 5 5 | 4 18 1 2 | 85 159 | (+) 66515 | -0.004107 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.008662 |
| 1 1 6 5 | 26 10 1 2 | 137 151 | (-) 65399 | 0.011161 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.006648 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | (+) 65525 | -0.004584 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | (-) 65525 | 0.005983 |
| 1 1 6 5 | 16 15 1 2 | 127 156 | (-) 66119 | -0.004050 |
| 3 3 6 5 | 6 7 1 2 | 76 103 | (-) 82546 | 0.006006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.003950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1101 %
Double Excitation Contribution (+/-): 0.6940 % / 2.1959 %
||T1||/||T2|| : 5.7968
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 | | 0.785976 |
| 2 1 | 1 3 | 31 | | 0.387036 |
| 5 6 | 3 1 | 113 | | -0.342535 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.077113 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | -0.049689 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.055368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.033999
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= 0.874387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497369 13.534111
2 0.874449 23.794972
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.001840515694226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5744 %
Double Excitation Contribution (+/-): 0.4076 % / 1.0180 %
||T1||/||T2|| : 8.3153
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 | | 0.976323 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.041679 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.031671 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.037097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0334 %
Double Excitation Contribution (+/-): 0.2384 % / 0.7282 %
||T1||/||T2|| : 10.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.708517 |
| 5 6 | 3 1 | 113 | | -0.654745 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 11 11 1 3 | 56 65 | (-) 9400 | -0.005207 |
| 1 1 2 1 | 12 11 1 3 | 57 65 | (-) 9401 | 0.004875 |
| 6 1 5 1 | 5 8 2 3 | 100 62 | (+) 9006 | 0.005275 |
| 6 1 5 1 | 6 8 2 3 | 101 62 | (+) 9007 | -0.006771 |
| 5 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005097 |
| 5 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004747 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | (+) 9033 | 0.005908 |
| 8 1 7 1 | 4 8 1 3 | 142 62 | (-) 9048 | -0.004494 |
| 2 3 1 3 | 2 3 2 1 | 17 99 | (-) 14325 | 0.005207 |
| 2 3 1 3 | 3 3 2 1 | 18 99 | (-) 14326 | -0.004875 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | (+) 21767 | 0.006178 |
| 2 5 1 5 | 13 11 1 2 | 13 150 | (-) 21767 | -0.008581 |
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | -0.005915 |
| 2 5 1 5 | 12 12 2 2 | 27 151 | (+) 21927 | -0.004092 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.005066 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.008401 |
| 2 5 1 5 | 14 14 1 2 | 14 153 | (-) 22206 | -0.005241 |
| 2 5 1 5 | 10 14 3 2 | 40 153 | (-) 22232 | -0.004743 |
| 2 5 1 5 | 14 16 2 2 | 29 155 | (-) 22513 | 0.006352 |
| 2 5 1 5 | 15 16 2 2 | 30 155 | (-) 22514 | 0.005284 |
| 2 5 1 5 | 3 16 3 2 | 33 155 | (-) 22517 | 0.006043 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | (+) 22641 | -0.007804 |
| 2 5 1 5 | 11 17 1 2 | 11 156 | (-) 22641 | 0.008931 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | (+) 22642 | 0.004531 |
| 2 5 1 5 | 12 17 1 2 | 12 156 | (-) 22642 | -0.005753 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | (-) 21810 | -0.005021 |
| 1 5 2 5 | 12 11 1 2 | 57 150 | (-) 21811 | -0.004103 |
| 1 5 2 5 | 13 11 1 2 | 58 150 | (-) 21812 | 0.009520 |
| 1 5 2 5 | 4 12 1 2 | 49 151 | (-) 21949 | 0.006636 |
| 1 5 2 5 | 5 12 1 2 | 50 151 | (+) 21950 | 0.008178 |
| 1 5 2 5 | 6 12 1 2 | 51 151 | (-) 21951 | 0.004010 |
| 1 5 2 5 | 19 12 1 2 | 64 151 | (+) 21964 | -0.004011 |
| 1 5 2 5 | 19 12 1 2 | 64 151 | (-) 21964 | 0.005263 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | (+) 22247 | -0.005116 |
| 1 5 2 5 | 10 14 1 2 | 55 153 | (-) 22247 | 0.008016 |
| 1 5 2 5 | 19 15 1 2 | 64 154 | (-) 22402 | -0.005196 |
| 1 5 2 5 | 20 15 1 2 | 65 154 | (-) 22403 | 0.004877 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | (+) 22540 | -0.006877 |
| 1 5 2 5 | 11 16 1 2 | 56 155 | (-) 22540 | 0.006457 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | (+) 22542 | -0.004717 |
| 1 5 2 5 | 13 16 1 2 | 58 155 | (-) 22542 | 0.004445 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | (+) 22555 | -0.005770 |
| 1 5 2 5 | 26 16 1 2 | 71 155 | (-) 22555 | 0.006775 |
| 4 5 3 5 | 4 13 1 2 | 76 152 | (+) 22122 | -0.004355 |
| 4 5 3 5 | 6 13 1 2 | 78 152 | (+) 22124 | 0.004161 |
| 4 5 3 5 | 1 16 1 2 | 73 155 | (-) 22557 | 0.004594 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | -0.010020 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | 0.010560 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | -0.015647 |
| 6 5 5 5 | 5 11 2 2 | 100 150 | (-) 21854 | 0.004404 |
| 6 5 5 5 | 12 12 2 2 | 107 151 | (-) 22007 | 0.005677 |
| 6 5 5 5 | 14 12 2 2 | 109 151 | (-) 22009 | -0.005364 |
| 6 5 5 5 | 5 13 2 2 | 100 152 | (+) 22146 | -0.009151 |
| 6 5 5 5 | 5 13 2 2 | 100 152 | (-) 22146 | 0.004874 |
| 6 5 5 5 | 6 13 2 2 | 101 152 | (+) 22147 | -0.006662 |
| 6 5 5 5 | 7 13 2 2 | 102 152 | (+) 22148 | -0.006851 |
| 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.004514 |
| 5 5 6 5 | 8 10 1 2 | 118 149 | (+) 21726 | 0.004395 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.014240 |
| 5 5 6 5 | 26 12 1 2 | 136 151 | (-) 22036 | -0.006778 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | (+) 22161 | -0.004219 |
| 5 5 6 5 | 5 13 1 2 | 115 152 | (-) 22161 | 0.006614 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | (+) 22598 | -0.005208 |
| 5 5 6 5 | 4 16 1 2 | 114 155 | (-) 22598 | 0.004707 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (+) 21752 | 0.005587 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.008708 |
| 8 5 7 5 | 4 16 1 2 | 142 155 | (-) 22626 | 0.005042 |
| 2 7 1 7 | 10 6 2 1 | 25 188 | (-) 27327 | 0.005196 |
| 2 7 1 7 | 11 6 2 1 | 26 188 | (-) 27328 | -0.004877 |
| 4 3 1 1 | 8 7 3 3 | 24 37 | (+) 32386 | 0.004668 |
| 4 3 1 1 | 8 10 2 3 | 16 40 | (+) 32678 | 0.005030 |
| 4 3 1 1 | 1 10 3 3 | 17 40 | (+) 32679 | -0.004684 |
| 3 3 2 1 | 1 7 1 3 | 25 37 | (+) 32387 | -0.005034 |
| 8 3 5 1 | 8 8 2 3 | 70 38 | (+) 32532 | 0.006223 |
| 7 3 6 1 | 1 8 1 3 | 71 38 | (+) 32533 | -0.006542 |
| 3 7 2 5 | 15 9 1 2 | 39 104 | (-) 39101 | -0.005558 |
| 2 7 3 5 | 2 9 1 2 | 41 104 | (-) 39103 | 0.010379 |
| 6 7 7 5 | 2 10 1 2 | 87 105 | (-) 39249 | -0.004401 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | (+) 52570 | -0.004893 |
| 6 5 1 1 | 10 8 1 3 | 10 64 | (-) 52570 | 0.006336 |
| 6 5 1 1 | 5 9 2 3 | 20 65 | (-) 52726 | 0.007991 |
| 6 5 1 1 | 6 9 2 3 | 21 65 | (-) 52727 | -0.009607 |
| 6 5 1 1 | 8 9 2 3 | 23 65 | (-) 52729 | -0.006768 |
| 6 5 1 1 | 1 10 1 3 | 1 66 | (-) 52853 | -0.006742 |
| 6 5 1 1 | 2 10 1 3 | 2 66 | (-) 52854 | -0.005760 |
| 5 5 2 1 | 7 8 1 3 | 52 64 | (-) 52612 | 0.007753 |
| 5 5 2 1 | 2 9 1 3 | 47 65 | (-) 52753 | -0.008007 |
| 5 5 2 1 | 3 9 1 3 | 48 65 | (-) 52754 | 0.004214 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | (+) 52768 | 0.005145 |
| 5 5 2 1 | 17 9 1 3 | 62 65 | (-) 52768 | -0.006780 |
| 8 5 3 1 | 6 8 1 3 | 79 64 | (-) 52639 | 0.010857 |
| 8 5 3 1 | 7 8 1 3 | 80 64 | (-) 52640 | 0.007418 |
| 8 5 3 1 | 8 8 1 3 | 81 64 | (-) 52641 | 0.008545 |
| 2 5 5 1 | 6 7 1 3 | 87 63 | (-) 52501 | -0.007742 |
| 2 5 5 1 | 2 8 1 3 | 83 64 | (-) 52643 | -0.004452 |
| 2 5 5 1 | 13 8 1 3 | 94 64 | (-) 52654 | 0.007630 |
| 2 5 5 1 | 14 8 1 3 | 95 64 | (-) 52655 | 0.006259 |
| 2 5 5 1 | 15 8 1 3 | 96 64 | (-) 52656 | 0.006145 |
| 2 5 5 1 | 8 9 2 3 | 104 65 | (-) 52810 | -0.008662 |
| 2 5 5 1 | 8 12 1 3 | 89 68 | (-) 53233 | -0.004195 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | (-) 52528 | -0.007256 |
| 1 5 6 1 | 4 7 1 3 | 115 63 | (-) 52529 | 0.008906 |
| 1 5 6 1 | 6 7 1 3 | 117 63 | (-) 52531 | 0.007070 |
| 1 5 6 1 | 26 8 1 3 | 137 64 | (-) 52697 | -0.004190 |
| 1 5 6 1 | 20 9 1 3 | 131 65 | (-) 52837 | -0.014691 |
| 1 5 6 1 | 21 9 1 3 | 132 65 | (-) 52838 | -0.006673 |
| 1 5 6 1 | 22 9 1 3 | 133 65 | (-) 52839 | -0.009712 |
| 1 5 6 1 | 13 11 1 3 | 124 67 | (+) 53122 | 0.004550 |
| 4 5 7 1 | 3 7 1 3 | 141 63 | (-) 52555 | 0.007814 |
| 4 5 7 1 | 4 7 1 3 | 142 63 | (-) 52556 | -0.004645 |
| 4 5 7 1 | 1 8 1 3 | 139 64 | (-) 52699 | 0.005486 |
| 4 5 7 1 | 8 9 1 3 | 146 65 | (-) 52852 | -0.007548 |
| 6 1 1 5 | 7 13 2 2 | 22 154 | (-) 65722 | 0.005034 |
| 2 1 5 5 | 9 17 2 2 | 105 158 | (-) 66389 | 0.004547 |
| 2 1 5 5 | 4 18 1 2 | 85 159 | (+) 66515 | -0.004101 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | -0.008612 |
| 1 1 6 5 | 26 10 1 2 | 137 151 | (-) 65399 | 0.011102 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.006497 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | (+) 65525 | -0.004554 |
| 1 1 6 5 | 6 11 1 2 | 117 152 | (-) 65525 | 0.005948 |
| 1 1 6 5 | 16 15 1 2 | 127 156 | (-) 66119 | -0.004041 |
| 3 3 6 5 | 6 7 1 2 | 76 103 | (-) 82546 | 0.005979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.003933
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.497369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496689 13.515583
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496686 13.515513
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.379603694759794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6214 %
Double Excitation Contribution (+/-): 0.3934 % / 0.9851 %
||T1||/||T2|| : 8.4580
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 | | 0.976624 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.040444 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.030456 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.035863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023483
*******************************************************************************
--------------------------
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= 1.080336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5153526669 14.0234594221
2 0.9316099119 25.3503952463
3 1.0759560738 29.2782541165
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.360936993223334
@@ 3 2 -197.944679748209467
@@ 3 3 -197.800333586328122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4290 %
Double Excitation Contribution : 4.5710 %
||T1||/||T2|| : 4.5692
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 | | 0.968976 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051946 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.076220 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.092103 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.045470 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.048077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8583 %
Double Excitation Contribution : 3.1417 %
||T1||/||T2|| : 5.5525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.752129 |
| 5 7 | 3 1 | 121 | | -0.598793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 22 2 3 | 26 76 | 10976 | 0.011132 |
| 3 1 1 1 | 12 22 2 3 | 27 76 | 10977 | -0.008687 |
| 7 1 5 1 | 5 8 2 3 | 100 62 | 9006 | 0.011132 |
| 7 1 5 1 | 6 8 2 3 | 101 62 | 9007 | -0.008687 |
| 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | 0.007704 |
| 8 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.011082 |
| 8 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008734 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.015108 |
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.008080 |
| 3 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.009376 |
| 3 5 1 5 | 4 23 2 2 | 19 162 | 23525 | -0.013434 |
| 3 5 1 5 | 6 23 2 2 | 21 162 | 23527 | -0.007437 |
| 3 5 1 5 | 4 23 3 2 | 34 162 | 23540 | -0.021427 |
| 3 5 1 5 | 6 23 3 2 | 36 162 | 23542 | -0.010632 |
| 3 5 1 5 | 4 24 2 2 | 19 163 | 23671 | 0.007670 |
| 3 5 1 5 | 10 25 1 2 | 10 164 | 23808 | -0.015084 |
| 3 5 1 5 | 10 25 2 2 | 25 164 | 23823 | -0.016947 |
| 3 5 1 5 | 11 25 2 2 | 26 164 | 23824 | 0.010081 |
| 3 5 1 5 | 4 26 3 2 | 34 165 | 23978 | 0.011093 |
| 3 5 1 5 | 5 26 3 2 | 35 165 | 23979 | -0.008914 |
| 3 5 1 5 | 3 27 1 2 | 3 166 | 24093 | -0.011860 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | 24116 | -0.013271 |
| 3 5 1 5 | 13 27 2 2 | 28 166 | 24118 | -0.009018 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | 24131 | -0.011292 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | 24133 | -0.008484 |
| 1 5 3 5 | 4 11 1 2 | 57 150 | 21811 | 0.011093 |
| 1 5 3 5 | 5 11 1 2 | 58 150 | 21812 | -0.008914 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.024609 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.034090 |
| 1 5 3 5 | 17 22 1 2 | 70 161 | 23430 | -0.009656 |
| 1 5 3 5 | 24 23 1 2 | 77 162 | 23583 | -0.013554 |
| 1 5 3 5 | 26 23 1 2 | 79 162 | 23585 | 0.018572 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | 23722 | -0.012945 |
| 7 5 5 5 | 13 12 2 2 | 108 151 | 22008 | 0.007095 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.007887 |
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.021956 |
| 7 5 5 5 | 11 23 2 2 | 106 162 | 23612 | 0.009468 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | 24174 | -0.009570 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.013768 |
| 8 5 6 5 | 2 27 1 2 | 112 166 | 24202 | -0.017427 |
| 8 5 6 5 | 3 27 1 2 | 113 166 | 24203 | 0.011387 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.013451 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | 23498 | -0.010726 |
| 5 5 7 5 | 24 22 1 2 | 142 161 | 23502 | -0.007372 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.033990 |
| 5 5 7 5 | 3 23 1 2 | 121 162 | 23627 | 0.011702 |
| 5 5 7 5 | 11 24 1 2 | 129 163 | 23781 | 0.016953 |
| 5 5 7 5 | 12 24 1 2 | 130 163 | 23782 | -0.008971 |
| 5 5 7 5 | 27 26 1 2 | 145 165 | 24089 | -0.010817 |
| 5 5 7 5 | 28 26 1 2 | 146 165 | 24090 | -0.010559 |
| 5 5 7 5 | 9 27 1 2 | 127 166 | 24217 | -0.018437 |
| 5 5 7 5 | 10 27 1 2 | 128 166 | 24218 | 0.013551 |
| 3 6 1 6 | 2 1 3 1 | 32 168 | 24414 | -0.008713 |
| 7 6 5 6 | 13 3 1 1 | 93 170 | 24767 | 0.007354 |
| 5 6 7 6 | 25 4 1 1 | 143 171 | 24963 | 0.007095 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | 41283 | 0.010625 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | 41284 | -0.007414 |
| 8 5 5 6 | 2 15 1 1 | 56 125 | 41218 | 0.007124 |
| 7 5 1 1 | 15 19 2 3 | 30 75 | 54196 | -0.015997 |
| 7 5 1 1 | 4 19 3 3 | 34 75 | 54200 | -0.008252 |
| 7 5 1 1 | 1 20 1 3 | 1 76 | 54313 | 0.011914 |
| 7 5 1 1 | 10 20 2 3 | 25 76 | 54337 | 0.012528 |
| 7 5 1 1 | 10 20 3 3 | 40 76 | 54352 | 0.017422 |
| 7 5 1 1 | 11 20 3 3 | 41 76 | 54353 | -0.008767 |
| 5 5 3 1 | 10 18 1 3 | 63 74 | 54083 | -0.007402 |
| 5 5 3 1 | 12 18 1 3 | 65 74 | 54085 | 0.019981 |
| 5 5 3 1 | 14 18 1 3 | 67 74 | 54087 | 0.007402 |
| 5 5 3 1 | 4 19 1 3 | 57 75 | 54223 | -0.015930 |
| 5 5 3 1 | 5 19 1 3 | 58 75 | 54224 | -0.013648 |
| 5 5 3 1 | 6 19 1 3 | 59 75 | 54225 | -0.013060 |
| 5 5 3 1 | 8 19 1 3 | 61 75 | 54227 | 0.007386 |
| 5 5 3 1 | 19 19 1 3 | 72 75 | 54238 | -0.021057 |
| 5 5 3 1 | 20 19 1 3 | 73 75 | 54239 | -0.016549 |
| 5 5 3 1 | 21 19 1 3 | 74 75 | 54240 | -0.016380 |
| 5 5 3 1 | 23 19 1 3 | 76 75 | 54242 | 0.009848 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.017404 |
| 3 5 5 1 | 12 18 1 3 | 93 74 | 54113 | -0.020794 |
| 3 5 5 1 | 14 18 1 3 | 95 74 | 54115 | -0.015522 |
| 3 5 5 1 | 1 20 1 3 | 82 76 | 54394 | 0.012592 |
| 3 5 5 1 | 13 20 2 3 | 109 76 | 54421 | 0.013945 |
| 3 5 5 1 | 14 20 2 3 | 110 76 | 54422 | 0.012382 |
| 3 5 5 1 | 15 20 2 3 | 111 76 | 54423 | 0.010440 |
| 4 5 6 1 | 8 18 1 3 | 119 74 | 54139 | -0.013216 |
| 4 5 6 1 | 5 19 1 3 | 116 75 | 54282 | 0.011907 |
| 4 5 6 1 | 6 19 1 3 | 117 75 | 54283 | -0.022090 |
| 4 5 6 1 | 8 19 1 3 | 119 75 | 54285 | -0.007472 |
| 1 5 7 1 | 1 18 1 3 | 120 74 | 54140 | 0.007408 |
| 1 5 7 1 | 15 18 1 3 | 134 74 | 54154 | -0.017758 |
| 1 5 7 1 | 16 18 1 3 | 135 74 | 54155 | 0.010481 |
| 1 5 7 1 | 25 19 1 3 | 144 75 | 54310 | -0.012800 |
| 1 5 7 1 | 26 19 1 3 | 145 75 | 54311 | 0.015848 |
| 1 5 7 1 | 5 20 1 3 | 124 76 | 54436 | 0.011015 |
| 1 5 7 1 | 6 20 1 3 | 125 76 | 54437 | 0.017098 |
| 1 5 7 1 | 7 20 1 3 | 126 76 | 54438 | 0.009610 |
| 1 5 7 1 | 9 20 1 3 | 128 76 | 54440 | -0.009538 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.011274 |
| 5 1 3 5 | 27 22 1 2 | 80 163 | 67094 | -0.012543 |
| 5 1 3 5 | 19 24 1 2 | 72 165 | 67378 | 0.007975 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.025373 |
| 3 1 5 5 | 14 22 1 2 | 95 163 | 67109 | -0.014650 |
| 3 1 5 5 | 9 26 1 2 | 90 167 | 67688 | 0.008381 |
| 3 1 5 5 | 9 26 2 2 | 105 167 | 67703 | 0.009112 |
| 4 1 6 5 | 4 21 1 2 | 115 162 | 66983 | -0.010827 |
| 1 1 7 5 | 19 18 1 1 | 138 132 | 62626 | -0.007950 |
| 1 1 7 5 | 17 10 1 2 | 136 151 | 65398 | 0.007975 |
| 1 1 7 5 | 12 23 1 2 | 131 164 | 67291 | -0.009483 |
| 1 1 7 5 | 27 23 1 2 | 146 164 | 67306 | -0.013338 |
| 8 2 2 6 | 3 2 1 1 | 48 170 | 68084 | -0.008081 |
| 8 2 2 6 | 5 8 1 1 | 50 176 | 68962 | -0.008706 |
| 8 2 2 6 | 6 8 1 1 | 51 176 | 68963 | 0.008199 |
| 5 2 3 6 | 10 2 1 1 | 63 170 | 68099 | -0.007643 |
| 3 2 5 6 | 1 1 1 1 | 82 169 | 67972 | 0.010977 |
| 3 2 5 6 | 2 1 1 1 | 83 169 | 67973 | -0.014203 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.014838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.007090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5799 %
Double Excitation Contribution : 8.4201 %
||T1||/||T2|| : 3.2979
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 | | 0.833268 |
| 3 1 | 1 3 | 31 | | 0.393538 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.068472 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.117949 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.126245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191395
Printed all double excitations greater than 0.058035
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= 1.075956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515339 14.023079
2 0.931610 25.350398
3 1.075964 29.278477
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.800325382302589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4291 %
Double Excitation Contribution : 4.5709 %
||T1||/||T2|| : 4.5692
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 | | 0.968976 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051946 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.076219 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.092101 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.045469 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.048076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8583 %
Double Excitation Contribution : 3.1417 %
||T1||/||T2|| : 5.5525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.752129 |
| 5 7 | 3 1 | 121 | | -0.598793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 22 2 3 | 26 76 | 10976 | 0.011132 |
| 3 1 1 1 | 12 22 2 3 | 27 76 | 10977 | -0.008687 |
| 7 1 5 1 | 5 8 2 3 | 100 62 | 9006 | 0.011132 |
| 7 1 5 1 | 6 8 2 3 | 101 62 | 9007 | -0.008687 |
| 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | 0.007704 |
| 8 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.011082 |
| 8 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008734 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.015108 |
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.008080 |
| 3 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.009376 |
| 3 5 1 5 | 4 23 2 2 | 19 162 | 23525 | -0.013434 |
| 3 5 1 5 | 6 23 2 2 | 21 162 | 23527 | -0.007437 |
| 3 5 1 5 | 4 23 3 2 | 34 162 | 23540 | -0.021427 |
| 3 5 1 5 | 6 23 3 2 | 36 162 | 23542 | -0.010632 |
| 3 5 1 5 | 4 24 2 2 | 19 163 | 23671 | 0.007670 |
| 3 5 1 5 | 10 25 1 2 | 10 164 | 23808 | -0.015084 |
| 3 5 1 5 | 10 25 2 2 | 25 164 | 23823 | -0.016947 |
| 3 5 1 5 | 11 25 2 2 | 26 164 | 23824 | 0.010081 |
| 3 5 1 5 | 4 26 3 2 | 34 165 | 23978 | 0.011093 |
| 3 5 1 5 | 5 26 3 2 | 35 165 | 23979 | -0.008914 |
| 3 5 1 5 | 3 27 1 2 | 3 166 | 24093 | -0.011860 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | 24116 | -0.013271 |
| 3 5 1 5 | 13 27 2 2 | 28 166 | 24118 | -0.009018 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | 24131 | -0.011292 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | 24133 | -0.008484 |
| 1 5 3 5 | 4 11 1 2 | 57 150 | 21811 | 0.011093 |
| 1 5 3 5 | 5 11 1 2 | 58 150 | 21812 | -0.008914 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.024609 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.034090 |
| 1 5 3 5 | 17 22 1 2 | 70 161 | 23430 | -0.009656 |
| 1 5 3 5 | 24 23 1 2 | 77 162 | 23583 | -0.013555 |
| 1 5 3 5 | 26 23 1 2 | 79 162 | 23585 | 0.018572 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | 23722 | -0.012946 |
| 7 5 5 5 | 13 12 2 2 | 108 151 | 22008 | 0.007095 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.007887 |
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.021956 |
| 7 5 5 5 | 11 23 2 2 | 106 162 | 23612 | 0.009468 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | 24174 | -0.009570 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.013767 |
| 8 5 6 5 | 2 27 1 2 | 112 166 | 24202 | -0.017427 |
| 8 5 6 5 | 3 27 1 2 | 113 166 | 24203 | 0.011387 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.013450 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | 23498 | -0.010726 |
| 5 5 7 5 | 24 22 1 2 | 142 161 | 23502 | -0.007372 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.033990 |
| 5 5 7 5 | 3 23 1 2 | 121 162 | 23627 | 0.011702 |
| 5 5 7 5 | 11 24 1 2 | 129 163 | 23781 | 0.016953 |
| 5 5 7 5 | 12 24 1 2 | 130 163 | 23782 | -0.008971 |
| 5 5 7 5 | 27 26 1 2 | 145 165 | 24089 | -0.010817 |
| 5 5 7 5 | 28 26 1 2 | 146 165 | 24090 | -0.010559 |
| 5 5 7 5 | 9 27 1 2 | 127 166 | 24217 | -0.018437 |
| 5 5 7 5 | 10 27 1 2 | 128 166 | 24218 | 0.013551 |
| 3 6 1 6 | 2 1 3 1 | 32 168 | 24414 | -0.008713 |
| 7 6 5 6 | 13 3 1 1 | 93 170 | 24767 | 0.007354 |
| 5 6 7 6 | 25 4 1 1 | 143 171 | 24963 | 0.007095 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | 41283 | 0.010625 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | 41284 | -0.007414 |
| 8 5 5 6 | 2 15 1 1 | 56 125 | 41218 | 0.007124 |
| 7 5 1 1 | 15 19 2 3 | 30 75 | 54196 | -0.015997 |
| 7 5 1 1 | 4 19 3 3 | 34 75 | 54200 | -0.008252 |
| 7 5 1 1 | 1 20 1 3 | 1 76 | 54313 | 0.011914 |
| 7 5 1 1 | 10 20 2 3 | 25 76 | 54337 | 0.012528 |
| 7 5 1 1 | 10 20 3 3 | 40 76 | 54352 | 0.017422 |
| 7 5 1 1 | 11 20 3 3 | 41 76 | 54353 | -0.008767 |
| 5 5 3 1 | 10 18 1 3 | 63 74 | 54083 | -0.007402 |
| 5 5 3 1 | 12 18 1 3 | 65 74 | 54085 | 0.019981 |
| 5 5 3 1 | 14 18 1 3 | 67 74 | 54087 | 0.007402 |
| 5 5 3 1 | 4 19 1 3 | 57 75 | 54223 | -0.015930 |
| 5 5 3 1 | 5 19 1 3 | 58 75 | 54224 | -0.013648 |
| 5 5 3 1 | 6 19 1 3 | 59 75 | 54225 | -0.013060 |
| 5 5 3 1 | 8 19 1 3 | 61 75 | 54227 | 0.007386 |
| 5 5 3 1 | 19 19 1 3 | 72 75 | 54238 | -0.021057 |
| 5 5 3 1 | 20 19 1 3 | 73 75 | 54239 | -0.016549 |
| 5 5 3 1 | 21 19 1 3 | 74 75 | 54240 | -0.016380 |
| 5 5 3 1 | 23 19 1 3 | 76 75 | 54242 | 0.009848 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.017404 |
| 3 5 5 1 | 12 18 1 3 | 93 74 | 54113 | -0.020794 |
| 3 5 5 1 | 14 18 1 3 | 95 74 | 54115 | -0.015522 |
| 3 5 5 1 | 1 20 1 3 | 82 76 | 54394 | 0.012592 |
| 3 5 5 1 | 13 20 2 3 | 109 76 | 54421 | 0.013945 |
| 3 5 5 1 | 14 20 2 3 | 110 76 | 54422 | 0.012382 |
| 3 5 5 1 | 15 20 2 3 | 111 76 | 54423 | 0.010440 |
| 4 5 6 1 | 8 18 1 3 | 119 74 | 54139 | -0.013215 |
| 4 5 6 1 | 5 19 1 3 | 116 75 | 54282 | 0.011907 |
| 4 5 6 1 | 6 19 1 3 | 117 75 | 54283 | -0.022090 |
| 4 5 6 1 | 8 19 1 3 | 119 75 | 54285 | -0.007472 |
| 1 5 7 1 | 1 18 1 3 | 120 74 | 54140 | 0.007408 |
| 1 5 7 1 | 15 18 1 3 | 134 74 | 54154 | -0.017758 |
| 1 5 7 1 | 16 18 1 3 | 135 74 | 54155 | 0.010481 |
| 1 5 7 1 | 25 19 1 3 | 144 75 | 54310 | -0.012800 |
| 1 5 7 1 | 26 19 1 3 | 145 75 | 54311 | 0.015848 |
| 1 5 7 1 | 5 20 1 3 | 124 76 | 54436 | 0.011015 |
| 1 5 7 1 | 6 20 1 3 | 125 76 | 54437 | 0.017098 |
| 1 5 7 1 | 7 20 1 3 | 126 76 | 54438 | 0.009610 |
| 1 5 7 1 | 9 20 1 3 | 128 76 | 54440 | -0.009538 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.011270 |
| 5 1 3 5 | 27 22 1 2 | 80 163 | 67094 | -0.012543 |
| 5 1 3 5 | 19 24 1 2 | 72 165 | 67378 | 0.007975 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.025370 |
| 3 1 5 5 | 14 22 1 2 | 95 163 | 67109 | -0.014650 |
| 3 1 5 5 | 9 26 1 2 | 90 167 | 67688 | 0.008381 |
| 3 1 5 5 | 9 26 2 2 | 105 167 | 67703 | 0.009112 |
| 4 1 6 5 | 4 21 1 2 | 115 162 | 66983 | -0.010827 |
| 1 1 7 5 | 19 18 1 1 | 138 132 | 62626 | -0.007950 |
| 1 1 7 5 | 17 10 1 2 | 136 151 | 65398 | 0.007975 |
| 1 1 7 5 | 12 23 1 2 | 131 164 | 67291 | -0.009482 |
| 1 1 7 5 | 27 23 1 2 | 146 164 | 67306 | -0.013338 |
| 8 2 2 6 | 3 2 1 1 | 48 170 | 68084 | -0.008081 |
| 8 2 2 6 | 5 8 1 1 | 50 176 | 68962 | -0.008706 |
| 8 2 2 6 | 6 8 1 1 | 51 176 | 68963 | 0.008199 |
| 5 2 3 6 | 10 2 1 1 | 63 170 | 68099 | -0.007643 |
| 3 2 5 6 | 1 1 1 1 | 82 169 | 67972 | 0.010977 |
| 3 2 5 6 | 2 1 1 1 | 83 169 | 67973 | -0.014203 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.014839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.007090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5906 %
Double Excitation Contribution : 8.4094 %
||T1||/||T2|| : 3.3002
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 | | 0.833305 |
| 3 1 | 1 3 | 31 | | 0.393571 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.068450 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.117743 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.126082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.191406
Printed all double excitations greater than 0.057998
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= 0.931610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515029 14.014654
2 0.931658 25.351700
Converged root to diff. -0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.944631793854001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5011 %
Double Excitation Contribution : 4.4989 %
||T1||/||T2|| : 4.6073
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 | | 0.969356 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.051570 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.074914 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.090820 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.044943 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.047608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195449
Printed all double excitations greater than 0.042421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8833 %
Double Excitation Contribution : 3.1167 %
||T1||/||T2|| : 5.5754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.752519 |
| 5 7 | 3 1 | 121 | | -0.598512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 22 2 3 | 26 76 | 10976 | 0.011116 |
| 3 1 1 1 | 12 22 2 3 | 27 76 | 10977 | -0.008672 |
| 7 1 5 1 | 5 8 2 3 | 100 62 | 9006 | 0.011116 |
| 7 1 5 1 | 6 8 2 3 | 101 62 | 9007 | -0.008672 |
| 7 1 5 1 | 2 19 2 3 | 97 73 | 10609 | 0.007640 |
| 8 1 6 1 | 6 16 1 2 | 116 43 | 6248 | -0.011072 |
| 8 1 6 1 | 7 16 1 2 | 117 43 | 6249 | 0.008723 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | 0.015009 |
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | 0.007972 |
| 3 5 1 5 | 12 22 2 2 | 27 161 | 23387 | -0.009341 |
| 3 5 1 5 | 4 23 2 2 | 19 162 | 23525 | -0.013335 |
| 3 5 1 5 | 6 23 2 2 | 21 162 | 23527 | -0.007437 |
| 3 5 1 5 | 4 23 3 2 | 34 162 | 23540 | -0.021320 |
| 3 5 1 5 | 6 23 3 2 | 36 162 | 23542 | -0.010635 |
| 3 5 1 5 | 4 24 2 2 | 19 163 | 23671 | 0.007668 |
| 3 5 1 5 | 10 25 1 2 | 10 164 | 23808 | -0.015001 |
| 3 5 1 5 | 10 25 2 2 | 25 164 | 23823 | -0.016852 |
| 3 5 1 5 | 11 25 2 2 | 26 164 | 23824 | 0.010077 |
| 3 5 1 5 | 4 26 3 2 | 34 165 | 23978 | 0.011080 |
| 3 5 1 5 | 5 26 3 2 | 35 165 | 23979 | -0.008900 |
| 3 5 1 5 | 3 27 1 2 | 3 166 | 24093 | -0.011850 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | 24116 | -0.013238 |
| 3 5 1 5 | 13 27 2 2 | 28 166 | 24118 | -0.009011 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | 24131 | -0.011262 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | 24133 | -0.008478 |
| 1 5 3 5 | 4 11 1 2 | 57 150 | 21811 | 0.011080 |
| 1 5 3 5 | 5 11 1 2 | 58 150 | 21812 | -0.008900 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | 0.023996 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.033423 |
| 1 5 3 5 | 17 22 1 2 | 70 161 | 23430 | -0.009617 |
| 1 5 3 5 | 24 23 1 2 | 77 162 | 23583 | -0.013493 |
| 1 5 3 5 | 26 23 1 2 | 79 162 | 23585 | 0.018549 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | 23722 | -0.012911 |
| 7 5 5 5 | 13 12 2 2 | 108 151 | 22008 | 0.007097 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.007739 |
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.021744 |
| 7 5 5 5 | 11 23 2 2 | 106 162 | 23612 | 0.009463 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | 24174 | -0.009550 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.013584 |
| 8 5 6 5 | 2 27 1 2 | 112 166 | 24202 | -0.017381 |
| 8 5 6 5 | 3 27 1 2 | 113 166 | 24203 | 0.011374 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.013287 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | 23498 | -0.010633 |
| 5 5 7 5 | 24 22 1 2 | 142 161 | 23502 | -0.007370 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.033764 |
| 5 5 7 5 | 3 23 1 2 | 121 162 | 23627 | 0.011703 |
| 5 5 7 5 | 11 24 1 2 | 129 163 | 23781 | 0.016934 |
| 5 5 7 5 | 12 24 1 2 | 130 163 | 23782 | -0.008952 |
| 5 5 7 5 | 27 26 1 2 | 145 165 | 24089 | -0.010793 |
| 5 5 7 5 | 28 26 1 2 | 146 165 | 24090 | -0.010530 |
| 5 5 7 5 | 9 27 1 2 | 127 166 | 24217 | -0.018393 |
| 5 5 7 5 | 10 27 1 2 | 128 166 | 24218 | 0.013538 |
| 3 6 1 6 | 2 1 3 1 | 32 168 | 24414 | -0.008692 |
| 7 6 5 6 | 13 3 1 1 | 93 170 | 24767 | 0.007352 |
| 5 6 7 6 | 25 4 1 1 | 143 171 | 24963 | 0.007097 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | 41283 | 0.010523 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | 41284 | -0.007410 |
| 8 5 5 6 | 2 15 1 1 | 56 125 | 41218 | 0.007082 |
| 7 5 1 1 | 15 19 2 3 | 30 75 | 54196 | -0.015957 |
| 7 5 1 1 | 4 19 3 3 | 34 75 | 54200 | -0.008249 |
| 7 5 1 1 | 1 20 1 3 | 1 76 | 54313 | 0.011896 |
| 7 5 1 1 | 10 20 2 3 | 25 76 | 54337 | 0.012506 |
| 7 5 1 1 | 10 20 3 3 | 40 76 | 54352 | 0.017391 |
| 7 5 1 1 | 11 20 3 3 | 41 76 | 54353 | -0.008762 |
| 5 5 3 1 | 10 18 1 3 | 63 74 | 54083 | -0.007395 |
| 5 5 3 1 | 12 18 1 3 | 65 74 | 54085 | 0.019971 |
| 5 5 3 1 | 14 18 1 3 | 67 74 | 54087 | 0.007402 |
| 5 5 3 1 | 4 19 1 3 | 57 75 | 54223 | -0.015859 |
| 5 5 3 1 | 5 19 1 3 | 58 75 | 54224 | -0.013622 |
| 5 5 3 1 | 6 19 1 3 | 59 75 | 54225 | -0.013050 |
| 5 5 3 1 | 8 19 1 3 | 61 75 | 54227 | 0.007389 |
| 5 5 3 1 | 19 19 1 3 | 72 75 | 54238 | -0.020985 |
| 5 5 3 1 | 20 19 1 3 | 73 75 | 54239 | -0.016520 |
| 5 5 3 1 | 21 19 1 3 | 74 75 | 54240 | -0.016373 |
| 5 5 3 1 | 23 19 1 3 | 76 75 | 54242 | 0.009851 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.017383 |
| 3 5 5 1 | 12 18 1 3 | 93 74 | 54113 | -0.020773 |
| 3 5 5 1 | 14 18 1 3 | 95 74 | 54115 | -0.015517 |
| 3 5 5 1 | 1 20 1 3 | 82 76 | 54394 | 0.012566 |
| 3 5 5 1 | 13 20 2 3 | 109 76 | 54421 | 0.013913 |
| 3 5 5 1 | 14 20 2 3 | 110 76 | 54422 | 0.012359 |
| 3 5 5 1 | 15 20 2 3 | 111 76 | 54423 | 0.010427 |
| 4 5 6 1 | 8 18 1 3 | 119 74 | 54139 | -0.013183 |
| 4 5 6 1 | 5 19 1 3 | 116 75 | 54282 | 0.011900 |
| 4 5 6 1 | 6 19 1 3 | 117 75 | 54283 | -0.022071 |
| 4 5 6 1 | 8 19 1 3 | 119 75 | 54285 | -0.007466 |
| 1 5 7 1 | 1 18 1 3 | 120 74 | 54140 | 0.007407 |
| 1 5 7 1 | 15 18 1 3 | 134 74 | 54154 | -0.017728 |
| 1 5 7 1 | 16 18 1 3 | 135 74 | 54155 | 0.010481 |
| 1 5 7 1 | 25 19 1 3 | 144 75 | 54310 | -0.012781 |
| 1 5 7 1 | 26 19 1 3 | 145 75 | 54311 | 0.015820 |
| 1 5 7 1 | 5 20 1 3 | 124 76 | 54436 | 0.010992 |
| 1 5 7 1 | 6 20 1 3 | 125 76 | 54437 | 0.017070 |
| 1 5 7 1 | 7 20 1 3 | 126 76 | 54438 | 0.009599 |
| 1 5 7 1 | 9 20 1 3 | 128 76 | 54440 | -0.009529 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.011082 |
| 5 1 3 5 | 27 22 1 2 | 80 163 | 67094 | -0.012479 |
| 5 1 3 5 | 19 24 1 2 | 72 165 | 67378 | 0.007954 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.024918 |
| 3 1 5 5 | 14 22 1 2 | 95 163 | 67109 | -0.014582 |
| 3 1 5 5 | 9 26 1 2 | 90 167 | 67688 | 0.008366 |
| 3 1 5 5 | 9 26 2 2 | 105 167 | 67703 | 0.009098 |
| 4 1 6 5 | 4 21 1 2 | 115 162 | 66983 | -0.010770 |
| 1 1 7 5 | 19 18 1 1 | 138 132 | 62626 | -0.007943 |
| 1 1 7 5 | 17 10 1 2 | 136 151 | 65398 | 0.007954 |
| 1 1 7 5 | 12 23 1 2 | 131 164 | 67291 | -0.009255 |
| 1 1 7 5 | 27 23 1 2 | 146 164 | 67306 | -0.013063 |
| 8 2 2 6 | 3 2 1 1 | 48 170 | 68084 | -0.008073 |
| 8 2 2 6 | 5 8 1 1 | 50 176 | 68962 | -0.008704 |
| 8 2 2 6 | 6 8 1 1 | 51 176 | 68963 | 0.008193 |
| 5 2 3 6 | 10 2 1 1 | 63 170 | 68099 | -0.007638 |
| 3 2 5 6 | 1 1 1 1 | 82 169 | 67972 | 0.010967 |
| 3 2 5 6 | 2 1 1 1 | 83 169 | 67973 | -0.014192 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.014528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.007062
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.515029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514325 13.995488
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514323 13.995445
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.361966507915213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6622 %
Double Excitation Contribution : 4.3378 %
||T1||/||T2|| : 4.6961
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 | | 0.970209 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.050698 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.072005 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.087941 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | -0.043759 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | -0.046541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041655
*******************************************************************************
--------------------------
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= 1.047825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4977642209 13.5448534617
2 0.8743890211 23.7933356021
3 1.0442585657 28.4157210466
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.378525439172961
@@ 3 2 -198.001900639004958
@@ 3 3 -197.832031094373406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5473 %
Double Excitation Contribution (+/-): 0.4159 % / 1.0368 %
||T1||/||T2|| : 8.2365
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 | | 0.976154 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.037806 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.042383 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.032378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0248 %
Double Excitation Contribution (+/-): 0.2406 % / 0.7346 %
||T1||/||T2|| : 10.0769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.708185 |
| 5 7 | 3 1 | 121 | | -0.654999 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 22 2 3 | 26 76 | (-) 10976 | 0.005216 |
| 3 1 1 1 | 12 22 2 3 | 27 76 | (-) 10977 | -0.004884 |
| 1 1 3 1 | 17 19 1 3 | 70 73 | (+) 10582 | 0.005297 |
| 1 1 3 1 | 18 19 1 3 | 71 73 | (+) 10583 | -0.006789 |
| 7 1 5 1 | 5 8 2 3 | 100 62 | (-) 9006 | 0.005216 |
| 7 1 5 1 | 6 8 2 3 | 101 62 | (-) 9007 | -0.004884 |
| 7 1 5 1 | 2 19 2 3 | 97 73 | (-) 10609 | -0.004534 |
| 8 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005103 |
| 8 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004753 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | (+) 10624 | 0.005971 |
| 3 5 1 5 | 11 22 2 2 | 26 161 | (-) 23386 | -0.005093 |
| 3 5 1 5 | 12 22 2 2 | 27 161 | (-) 23387 | -0.004109 |
| 3 5 1 5 | 13 22 2 2 | 28 161 | (-) 23388 | 0.009558 |
| 3 5 1 5 | 4 23 2 2 | 19 162 | (+) 23525 | -0.004049 |
| 3 5 1 5 | 4 23 2 2 | 19 162 | (-) 23525 | 0.005303 |
| 3 5 1 5 | 4 23 3 2 | 34 162 | (-) 23540 | 0.006679 |
| 3 5 1 5 | 5 23 3 2 | 35 162 | (+) 23541 | 0.008192 |
| 3 5 1 5 | 6 23 3 2 | 36 162 | (-) 23542 | 0.004011 |
| 3 5 1 5 | 10 25 1 2 | 10 164 | (-) 23808 | 0.008078 |
| 3 5 1 5 | 10 25 2 2 | 25 164 | (-) 23823 | -0.004766 |
| 3 5 1 5 | 4 26 3 2 | 34 165 | (-) 23978 | 0.005204 |
| 3 5 1 5 | 5 26 3 2 | 35 165 | (-) 23979 | -0.004885 |
| 3 5 1 5 | 3 27 1 2 | 3 166 | (-) 24093 | 0.006049 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | (+) 24116 | -0.005786 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | (-) 24116 | 0.006793 |
| 3 5 1 5 | 13 27 2 2 | 28 166 | (-) 24118 | 0.004598 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | (+) 24131 | -0.006894 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | (-) 24131 | 0.006470 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | (+) 24133 | -0.004724 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | (-) 24133 | 0.004448 |
| 4 5 2 5 | 1 24 1 2 | 46 163 | (+) 23698 | -0.004365 |
| 4 5 2 5 | 3 24 1 2 | 48 163 | (+) 23700 | 0.004164 |
| 1 5 3 5 | 4 11 1 2 | 57 150 | (-) 21811 | 0.005204 |
| 1 5 3 5 | 5 11 1 2 | 58 150 | (-) 21812 | -0.004885 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.016072 |
| 1 5 3 5 | 2 22 1 2 | 55 161 | (-) 23415 | 0.004427 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.010319 |
| 1 5 3 5 | 24 23 1 2 | 77 162 | (-) 23583 | 0.005705 |
| 1 5 3 5 | 26 23 1 2 | 79 162 | (-) 23585 | -0.005365 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | (+) 23722 | -0.004229 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | (-) 23722 | 0.006635 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.004619 |
| 7 5 5 5 | 8 21 1 2 | 88 160 | (+) 23302 | 0.004466 |
| 7 5 5 5 | 8 21 1 2 | 88 160 | (-) 23302 | -0.003974 |
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.008481 |
| 7 5 5 5 | 5 24 1 2 | 85 163 | (+) 23737 | -0.009178 |
| 7 5 5 5 | 5 24 1 2 | 85 163 | (-) 23737 | 0.004884 |
| 7 5 5 5 | 6 24 1 2 | 86 163 | (+) 23738 | -0.006674 |
| 7 5 5 5 | 7 24 1 2 | 87 163 | (+) 23739 | -0.006856 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | (+) 24174 | -0.005222 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | (-) 24174 | 0.004719 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | (+) 23328 | 0.006286 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | (-) 23328 | -0.008708 |
| 8 5 6 5 | 2 27 1 2 | 112 166 | (-) 24202 | 0.008955 |
| 8 5 6 5 | 3 27 1 2 | 113 166 | (-) 24203 | -0.005760 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (+) 23343 | 0.005660 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.008831 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.005974 |
| 5 5 7 5 | 25 22 1 2 | 143 161 | (+) 23503 | -0.004095 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.014358 |
| 5 5 7 5 | 3 23 1 2 | 121 162 | (-) 23627 | -0.006787 |
| 5 5 7 5 | 12 24 1 2 | 130 163 | (-) 23782 | -0.005257 |
| 5 5 7 5 | 27 26 1 2 | 145 165 | (-) 24089 | 0.006367 |
| 5 5 7 5 | 28 26 1 2 | 146 165 | (-) 24090 | 0.005299 |
| 5 5 7 5 | 9 27 1 2 | 127 166 | (-) 24217 | 0.005053 |
| 4 1 1 2 | 6 14 1 1 | 6 59 | (+) 34568 | 0.004699 |
| 4 1 1 2 | 7 14 1 1 | 7 59 | (+) 34569 | -0.005050 |
| 2 1 3 2 | 13 15 1 1 | 52 60 | (+) 34714 | 0.006237 |
| 2 1 3 2 | 14 15 1 1 | 53 60 | (+) 34715 | -0.006556 |
| 6 1 7 2 | 13 16 1 1 | 98 61 | (+) 34860 | 0.005037 |
| 6 1 7 2 | 14 16 1 1 | 99 61 | (+) 34861 | -0.004691 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.010925 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (-) 41283 | -0.005672 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.005141 |
| 4 5 1 6 | 7 16 3 1 | 23 126 | (+) 41285 | 0.005158 |
| 4 5 1 6 | 7 16 3 1 | 23 126 | (-) 41285 | 0.010456 |
| 3 5 2 6 | 1 16 1 1 | 25 126 | (+) 41287 | 0.007828 |
| 8 5 5 6 | 7 17 2 1 | 69 127 | (-) 41431 | -0.004410 |
| 7 5 6 6 | 1 17 1 1 | 71 127 | (+) 41433 | -0.004537 |
| 7 5 1 1 | 15 19 2 3 | 30 75 | (-) 54196 | 0.007772 |
| 7 5 1 1 | 1 20 1 3 | 1 76 | (-) 54313 | -0.006778 |
| 7 5 1 1 | 10 20 2 3 | 25 76 | (-) 54337 | -0.006794 |
| 7 5 1 1 | 10 20 3 3 | 40 76 | (-) 54352 | -0.008024 |
| 7 5 1 1 | 11 20 3 3 | 41 76 | (-) 54353 | 0.004218 |
| 5 5 3 1 | 12 18 1 3 | 65 74 | (-) 54085 | -0.007745 |
| 5 5 3 1 | 4 19 1 3 | 57 75 | (-) 54223 | 0.007667 |
| 5 5 3 1 | 5 19 1 3 | 58 75 | (-) 54224 | 0.006274 |
| 5 5 3 1 | 6 19 1 3 | 59 75 | (-) 54225 | 0.006151 |
| 5 5 3 1 | 19 19 1 3 | 72 75 | (-) 54238 | 0.010904 |
| 5 5 3 1 | 20 19 1 3 | 73 75 | (-) 54239 | 0.007432 |
| 5 5 3 1 | 21 19 1 3 | 74 75 | (-) 54240 | 0.008553 |
| 5 5 3 1 | 23 19 1 3 | 76 75 | (-) 54242 | -0.004452 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | (-) 54112 | -0.007271 |
| 3 5 5 1 | 12 18 1 3 | 93 74 | (-) 54113 | 0.008920 |
| 3 5 5 1 | 14 18 1 3 | 95 74 | (-) 54115 | 0.007073 |
| 3 5 5 1 | 1 20 1 3 | 82 76 | (-) 54394 | -0.008676 |
| 3 5 5 1 | 13 20 2 3 | 109 76 | (-) 54421 | -0.007569 |
| 3 5 5 1 | 14 20 2 3 | 110 76 | (-) 54422 | -0.006756 |
| 3 5 5 1 | 15 20 2 3 | 111 76 | (-) 54423 | -0.005767 |
| 3 5 5 1 | 6 22 2 3 | 102 78 | (+) 54706 | 0.004550 |
| 3 5 5 1 | 1 23 1 3 | 82 79 | (-) 54832 | -0.004203 |
| 4 5 6 1 | 8 18 1 3 | 119 74 | (-) 54139 | 0.006353 |
| 4 5 6 1 | 4 19 1 3 | 115 75 | (-) 54281 | -0.004196 |
| 4 5 6 1 | 6 19 1 3 | 117 75 | (-) 54283 | 0.005488 |
| 1 5 7 1 | 15 18 1 3 | 134 74 | (-) 54154 | 0.007830 |
| 1 5 7 1 | 16 18 1 3 | 135 74 | (-) 54155 | -0.004646 |
| 1 5 7 1 | 25 19 1 3 | 144 75 | (-) 54310 | 0.008007 |
| 1 5 7 1 | 26 19 1 3 | 145 75 | (-) 54311 | -0.009628 |
| 1 5 7 1 | 5 20 1 3 | 124 76 | (-) 54436 | -0.014742 |
| 1 5 7 1 | 6 20 1 3 | 125 76 | (-) 54437 | -0.006686 |
| 1 5 7 1 | 7 20 1 3 | 126 76 | (-) 54438 | -0.009726 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.006648 |
| 5 1 3 5 | 27 22 1 2 | 80 163 | (-) 67094 | 0.005983 |
| 3 1 5 5 | 9 26 1 2 | 90 167 | (-) 67688 | -0.004050 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.008662 |
| 4 1 6 5 | 4 21 1 2 | 115 162 | (-) 66983 | 0.011161 |
| 1 1 7 5 | 12 23 1 2 | 131 164 | (-) 67291 | 0.005173 |
| 3 2 5 6 | 2 1 1 1 | 83 169 | (-) 67973 | 0.004551 |
| 6 5 3 2 | 2 13 1 1 | 41 58 | (+) 78011 | 0.004909 |
| 6 5 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.005157 |
| 4 1 5 6 | 4 14 1 1 | 58 125 | (-) 84728 | 0.006006 |
| 4 1 5 6 | 6 16 2 1 | 68 127 | (+) 84938 | 0.004584 |
| 3 1 6 6 | 3 16 1 1 | 73 127 | (+) 84943 | 0.004107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.003950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1101 %
Double Excitation Contribution (+/-): 0.6941 % / 2.1959 %
||T1||/||T2|| : 5.7968
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 | | 0.785976 |
| 3 1 | 1 3 | 31 | | 0.387036 |
| 5 7 | 3 1 | 121 | | -0.342530 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.055368 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.077113 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.049689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.033999
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= 1.044259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497745 13.544321
2 0.874387 23.793274
3 1.044248 28.415444
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.832041281621713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5473 %
Double Excitation Contribution (+/-): 0.4159 % / 1.0368 %
||T1||/||T2|| : 8.2364
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 | | 0.976155 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.037807 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.042383 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.032378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0248 %
Double Excitation Contribution (+/-): 0.2406 % / 0.7345 %
||T1||/||T2|| : 10.0769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.708186 |
| 5 7 | 3 1 | 121 | | -0.655000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 22 2 3 | 26 76 | (-) 10976 | 0.005216 |
| 3 1 1 1 | 12 22 2 3 | 27 76 | (-) 10977 | -0.004884 |
| 1 1 3 1 | 17 19 1 3 | 70 73 | (+) 10582 | 0.005297 |
| 1 1 3 1 | 18 19 1 3 | 71 73 | (+) 10583 | -0.006790 |
| 7 1 5 1 | 5 8 2 3 | 100 62 | (-) 9006 | 0.005216 |
| 7 1 5 1 | 6 8 2 3 | 101 62 | (-) 9007 | -0.004884 |
| 7 1 5 1 | 2 19 2 3 | 97 73 | (-) 10609 | -0.004534 |
| 8 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005103 |
| 8 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004753 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | (+) 10624 | 0.005971 |
| 3 5 1 5 | 11 22 2 2 | 26 161 | (-) 23386 | -0.005093 |
| 3 5 1 5 | 12 22 2 2 | 27 161 | (-) 23387 | -0.004109 |
| 3 5 1 5 | 13 22 2 2 | 28 161 | (-) 23388 | 0.009558 |
| 3 5 1 5 | 4 23 2 2 | 19 162 | (+) 23525 | -0.004049 |
| 3 5 1 5 | 4 23 2 2 | 19 162 | (-) 23525 | 0.005303 |
| 3 5 1 5 | 4 23 3 2 | 34 162 | (-) 23540 | 0.006679 |
| 3 5 1 5 | 5 23 3 2 | 35 162 | (+) 23541 | 0.008192 |
| 3 5 1 5 | 6 23 3 2 | 36 162 | (-) 23542 | 0.004011 |
| 3 5 1 5 | 10 25 1 2 | 10 164 | (-) 23808 | 0.008078 |
| 3 5 1 5 | 10 25 2 2 | 25 164 | (-) 23823 | -0.004766 |
| 3 5 1 5 | 4 26 3 2 | 34 165 | (-) 23978 | 0.005204 |
| 3 5 1 5 | 5 26 3 2 | 35 165 | (-) 23979 | -0.004885 |
| 3 5 1 5 | 3 27 1 2 | 3 166 | (-) 24093 | 0.006049 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | (+) 24116 | -0.005786 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | (-) 24116 | 0.006793 |
| 3 5 1 5 | 13 27 2 2 | 28 166 | (-) 24118 | 0.004598 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | (+) 24131 | -0.006894 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | (-) 24131 | 0.006470 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | (+) 24133 | -0.004724 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | (-) 24133 | 0.004448 |
| 4 5 2 5 | 1 24 1 2 | 46 163 | (+) 23698 | -0.004365 |
| 4 5 2 5 | 3 24 1 2 | 48 163 | (+) 23700 | 0.004164 |
| 1 5 3 5 | 4 11 1 2 | 57 150 | (-) 21811 | 0.005204 |
| 1 5 3 5 | 5 11 1 2 | 58 150 | (-) 21812 | -0.004885 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.016071 |
| 1 5 3 5 | 2 22 1 2 | 55 161 | (-) 23415 | 0.004427 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.010318 |
| 1 5 3 5 | 24 23 1 2 | 77 162 | (-) 23583 | 0.005705 |
| 1 5 3 5 | 26 23 1 2 | 79 162 | (-) 23585 | -0.005365 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | (+) 23722 | -0.004229 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | (-) 23722 | 0.006635 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.004618 |
| 7 5 5 5 | 8 21 1 2 | 88 160 | (+) 23302 | 0.004466 |
| 7 5 5 5 | 8 21 1 2 | 88 160 | (-) 23302 | -0.003973 |
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.008481 |
| 7 5 5 5 | 5 24 1 2 | 85 163 | (+) 23737 | -0.009178 |
| 7 5 5 5 | 5 24 1 2 | 85 163 | (-) 23737 | 0.004884 |
| 7 5 5 5 | 6 24 1 2 | 86 163 | (+) 23738 | -0.006674 |
| 7 5 5 5 | 7 24 1 2 | 87 163 | (+) 23739 | -0.006856 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | (+) 24174 | -0.005222 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | (-) 24174 | 0.004719 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | (+) 23328 | 0.006285 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | (-) 23328 | -0.008708 |
| 8 5 6 5 | 2 27 1 2 | 112 166 | (-) 24202 | 0.008955 |
| 8 5 6 5 | 3 27 1 2 | 113 166 | (-) 24203 | -0.005760 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (+) 23343 | 0.005660 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.008831 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.005974 |
| 5 5 7 5 | 25 22 1 2 | 143 161 | (+) 23503 | -0.004095 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.014358 |
| 5 5 7 5 | 3 23 1 2 | 121 162 | (-) 23627 | -0.006787 |
| 5 5 7 5 | 12 24 1 2 | 130 163 | (-) 23782 | -0.005257 |
| 5 5 7 5 | 27 26 1 2 | 145 165 | (-) 24089 | 0.006367 |
| 5 5 7 5 | 28 26 1 2 | 146 165 | (-) 24090 | 0.005299 |
| 5 5 7 5 | 9 27 1 2 | 127 166 | (-) 24217 | 0.005053 |
| 4 1 1 2 | 6 14 1 1 | 6 59 | (+) 34568 | 0.004699 |
| 4 1 1 2 | 7 14 1 1 | 7 59 | (+) 34569 | -0.005050 |
| 2 1 3 2 | 13 15 1 1 | 52 60 | (+) 34714 | 0.006237 |
| 2 1 3 2 | 14 15 1 1 | 53 60 | (+) 34715 | -0.006556 |
| 6 1 7 2 | 13 16 1 1 | 98 61 | (+) 34860 | 0.005037 |
| 6 1 7 2 | 14 16 1 1 | 99 61 | (+) 34861 | -0.004691 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.010924 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (-) 41283 | -0.005672 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.005141 |
| 4 5 1 6 | 7 16 3 1 | 23 126 | (+) 41285 | 0.005158 |
| 4 5 1 6 | 7 16 3 1 | 23 126 | (-) 41285 | 0.010456 |
| 3 5 2 6 | 1 16 1 1 | 25 126 | (+) 41287 | 0.007828 |
| 8 5 5 6 | 7 17 2 1 | 69 127 | (-) 41431 | -0.004410 |
| 7 5 6 6 | 1 17 1 1 | 71 127 | (+) 41433 | -0.004537 |
| 7 5 1 1 | 15 19 2 3 | 30 75 | (-) 54196 | 0.007772 |
| 7 5 1 1 | 1 20 1 3 | 1 76 | (-) 54313 | -0.006778 |
| 7 5 1 1 | 10 20 2 3 | 25 76 | (-) 54337 | -0.006794 |
| 7 5 1 1 | 10 20 3 3 | 40 76 | (-) 54352 | -0.008024 |
| 7 5 1 1 | 11 20 3 3 | 41 76 | (-) 54353 | 0.004218 |
| 5 5 3 1 | 12 18 1 3 | 65 74 | (-) 54085 | -0.007745 |
| 5 5 3 1 | 4 19 1 3 | 57 75 | (-) 54223 | 0.007667 |
| 5 5 3 1 | 5 19 1 3 | 58 75 | (-) 54224 | 0.006274 |
| 5 5 3 1 | 6 19 1 3 | 59 75 | (-) 54225 | 0.006151 |
| 5 5 3 1 | 19 19 1 3 | 72 75 | (-) 54238 | 0.010904 |
| 5 5 3 1 | 20 19 1 3 | 73 75 | (-) 54239 | 0.007432 |
| 5 5 3 1 | 21 19 1 3 | 74 75 | (-) 54240 | 0.008553 |
| 5 5 3 1 | 23 19 1 3 | 76 75 | (-) 54242 | -0.004452 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | (-) 54112 | -0.007271 |
| 3 5 5 1 | 12 18 1 3 | 93 74 | (-) 54113 | 0.008920 |
| 3 5 5 1 | 14 18 1 3 | 95 74 | (-) 54115 | 0.007073 |
| 3 5 5 1 | 1 20 1 3 | 82 76 | (-) 54394 | -0.008676 |
| 3 5 5 1 | 13 20 2 3 | 109 76 | (-) 54421 | -0.007569 |
| 3 5 5 1 | 14 20 2 3 | 110 76 | (-) 54422 | -0.006756 |
| 3 5 5 1 | 15 20 2 3 | 111 76 | (-) 54423 | -0.005767 |
| 3 5 5 1 | 6 22 2 3 | 102 78 | (+) 54706 | 0.004550 |
| 3 5 5 1 | 1 23 1 3 | 82 79 | (-) 54832 | -0.004203 |
| 4 5 6 1 | 8 18 1 3 | 119 74 | (-) 54139 | 0.006353 |
| 4 5 6 1 | 4 19 1 3 | 115 75 | (-) 54281 | -0.004196 |
| 4 5 6 1 | 6 19 1 3 | 117 75 | (-) 54283 | 0.005488 |
| 1 5 7 1 | 15 18 1 3 | 134 74 | (-) 54154 | 0.007830 |
| 1 5 7 1 | 16 18 1 3 | 135 74 | (-) 54155 | -0.004646 |
| 1 5 7 1 | 25 19 1 3 | 144 75 | (-) 54310 | 0.008007 |
| 1 5 7 1 | 26 19 1 3 | 145 75 | (-) 54311 | -0.009628 |
| 1 5 7 1 | 5 20 1 3 | 124 76 | (-) 54436 | -0.014742 |
| 1 5 7 1 | 6 20 1 3 | 125 76 | (-) 54437 | -0.006686 |
| 1 5 7 1 | 7 20 1 3 | 126 76 | (-) 54438 | -0.009726 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.006648 |
| 5 1 3 5 | 27 22 1 2 | 80 163 | (-) 67094 | 0.005983 |
| 3 1 5 5 | 9 26 1 2 | 90 167 | (-) 67688 | -0.004050 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.008662 |
| 4 1 6 5 | 4 21 1 2 | 115 162 | (-) 66983 | 0.011161 |
| 1 1 7 5 | 12 23 1 2 | 131 164 | (-) 67291 | 0.005173 |
| 3 2 5 6 | 2 1 1 1 | 83 169 | (-) 67973 | 0.004551 |
| 6 5 3 2 | 2 13 1 1 | 41 58 | (+) 78011 | 0.004909 |
| 6 5 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.005157 |
| 4 1 5 6 | 4 14 1 1 | 58 125 | (-) 84728 | 0.006006 |
| 4 1 5 6 | 6 16 2 1 | 68 127 | (+) 84938 | 0.004584 |
| 3 1 6 6 | 3 16 1 1 | 73 127 | (+) 84943 | 0.004107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199022
Printed all double excitations greater than 0.003950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1101 %
Double Excitation Contribution (+/-): 0.6940 % / 2.1959 %
||T1||/||T2|| : 5.7968
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 | | 0.785976 |
| 3 1 | 1 3 | 31 | | 0.387036 |
| 5 7 | 3 1 | 121 | | -0.342535 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.055368 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.077113 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | 0.049689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.033999
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= 0.874387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497369 13.534111
2 0.874449 23.794972
Converged root to diff. -0.000062 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.001840515694226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5744 %
Double Excitation Contribution (+/-): 0.4076 % / 1.0180 %
||T1||/||T2|| : 8.3153
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 | | 0.976323 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.037097 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.041679 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.031671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0334 %
Double Excitation Contribution (+/-): 0.2384 % / 0.7282 %
||T1||/||T2|| : 10.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.708517 |
| 5 7 | 3 1 | 121 | | -0.654745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 22 2 3 | 26 76 | (-) 10976 | 0.005207 |
| 3 1 1 1 | 12 22 2 3 | 27 76 | (-) 10977 | -0.004875 |
| 1 1 3 1 | 17 19 1 3 | 70 73 | (+) 10582 | 0.005275 |
| 1 1 3 1 | 18 19 1 3 | 71 73 | (+) 10583 | -0.006771 |
| 7 1 5 1 | 5 8 2 3 | 100 62 | (-) 9006 | 0.005207 |
| 7 1 5 1 | 6 8 2 3 | 101 62 | (-) 9007 | -0.004875 |
| 7 1 5 1 | 2 19 2 3 | 97 73 | (-) 10609 | -0.004494 |
| 8 1 6 1 | 6 16 1 2 | 116 43 | (-) 6248 | -0.005097 |
| 8 1 6 1 | 7 16 1 2 | 117 43 | (-) 6249 | 0.004747 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | (+) 10624 | 0.005908 |
| 3 5 1 5 | 11 22 2 2 | 26 161 | (-) 23386 | -0.005021 |
| 3 5 1 5 | 12 22 2 2 | 27 161 | (-) 23387 | -0.004103 |
| 3 5 1 5 | 13 22 2 2 | 28 161 | (-) 23388 | 0.009520 |
| 3 5 1 5 | 4 23 2 2 | 19 162 | (+) 23525 | -0.004011 |
| 3 5 1 5 | 4 23 2 2 | 19 162 | (-) 23525 | 0.005263 |
| 3 5 1 5 | 4 23 3 2 | 34 162 | (-) 23540 | 0.006636 |
| 3 5 1 5 | 5 23 3 2 | 35 162 | (+) 23541 | 0.008178 |
| 3 5 1 5 | 6 23 3 2 | 36 162 | (-) 23542 | 0.004010 |
| 3 5 1 5 | 10 25 1 2 | 10 164 | (-) 23808 | 0.008016 |
| 3 5 1 5 | 10 25 2 2 | 25 164 | (-) 23823 | -0.004743 |
| 3 5 1 5 | 4 26 3 2 | 34 165 | (-) 23978 | 0.005196 |
| 3 5 1 5 | 5 26 3 2 | 35 165 | (-) 23979 | -0.004877 |
| 3 5 1 5 | 3 27 1 2 | 3 166 | (-) 24093 | 0.006043 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | (+) 24116 | -0.005770 |
| 3 5 1 5 | 11 27 2 2 | 26 166 | (-) 24116 | 0.006775 |
| 3 5 1 5 | 13 27 2 2 | 28 166 | (-) 24118 | 0.004594 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | (+) 24131 | -0.006877 |
| 3 5 1 5 | 11 27 3 2 | 41 166 | (-) 24131 | 0.006457 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | (+) 24133 | -0.004717 |
| 3 5 1 5 | 13 27 3 2 | 43 166 | (-) 24133 | 0.004445 |
| 4 5 2 5 | 1 24 1 2 | 46 163 | (+) 23698 | -0.004355 |
| 4 5 2 5 | 3 24 1 2 | 48 163 | (+) 23700 | 0.004161 |
| 1 5 3 5 | 4 11 1 2 | 57 150 | (-) 21811 | 0.005196 |
| 1 5 3 5 | 5 11 1 2 | 58 150 | (-) 21812 | -0.004877 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | -0.015647 |
| 1 5 3 5 | 2 22 1 2 | 55 161 | (-) 23415 | 0.004404 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | -0.010020 |
| 1 5 3 5 | 24 23 1 2 | 77 162 | (-) 23583 | 0.005677 |
| 1 5 3 5 | 26 23 1 2 | 79 162 | (-) 23585 | -0.005364 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | (+) 23722 | -0.004219 |
| 1 5 3 5 | 17 24 1 2 | 70 163 | (-) 23722 | 0.006614 |
| 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.004514 |
| 7 5 5 5 | 8 21 1 2 | 88 160 | (+) 23302 | 0.004395 |
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.008401 |
| 7 5 5 5 | 5 24 1 2 | 85 163 | (+) 23737 | -0.009151 |
| 7 5 5 5 | 5 24 1 2 | 85 163 | (-) 23737 | 0.004874 |
| 7 5 5 5 | 6 24 1 2 | 86 163 | (+) 23738 | -0.006662 |
| 7 5 5 5 | 7 24 1 2 | 87 163 | (+) 23739 | -0.006851 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | (+) 24174 | -0.005208 |
| 7 5 5 5 | 4 27 1 2 | 84 166 | (-) 24174 | 0.004707 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | (+) 23328 | 0.006178 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | (-) 23328 | -0.008581 |
| 8 5 6 5 | 2 27 1 2 | 112 166 | (-) 24202 | 0.008931 |
| 8 5 6 5 | 3 27 1 2 | 113 166 | (-) 24203 | -0.005753 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (+) 23343 | 0.005587 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.008708 |
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | -0.005915 |
| 5 5 7 5 | 25 22 1 2 | 143 161 | (+) 23503 | -0.004092 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.014240 |
| 5 5 7 5 | 3 23 1 2 | 121 162 | (-) 23627 | -0.006778 |
| 5 5 7 5 | 12 24 1 2 | 130 163 | (-) 23782 | -0.005241 |
| 5 5 7 5 | 27 26 1 2 | 145 165 | (-) 24089 | 0.006352 |
| 5 5 7 5 | 28 26 1 2 | 146 165 | (-) 24090 | 0.005284 |
| 5 5 7 5 | 9 27 1 2 | 127 166 | (-) 24217 | 0.005042 |
| 4 1 1 2 | 6 14 1 1 | 6 59 | (+) 34568 | 0.004668 |
| 4 1 1 2 | 7 14 1 1 | 7 59 | (+) 34569 | -0.005034 |
| 2 1 3 2 | 13 15 1 1 | 52 60 | (+) 34714 | 0.006223 |
| 2 1 3 2 | 14 15 1 1 | 53 60 | (+) 34715 | -0.006542 |
| 6 1 7 2 | 13 16 1 1 | 98 61 | (+) 34860 | 0.005030 |
| 6 1 7 2 | 14 16 1 1 | 99 61 | (+) 34861 | -0.004684 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | -0.010560 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (-) 41283 | -0.005558 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.005066 |
| 4 5 1 6 | 7 16 3 1 | 23 126 | (+) 41285 | 0.005116 |
| 4 5 1 6 | 7 16 3 1 | 23 126 | (-) 41285 | 0.010379 |
| 3 5 2 6 | 1 16 1 1 | 25 126 | (+) 41287 | 0.007804 |
| 8 5 5 6 | 7 17 2 1 | 69 127 | (-) 41431 | -0.004401 |
| 7 5 6 6 | 1 17 1 1 | 71 127 | (+) 41433 | -0.004531 |
| 7 5 1 1 | 15 19 2 3 | 30 75 | (-) 54196 | 0.007753 |
| 7 5 1 1 | 1 20 1 3 | 1 76 | (-) 54313 | -0.006768 |
| 7 5 1 1 | 10 20 2 3 | 25 76 | (-) 54337 | -0.006780 |
| 7 5 1 1 | 10 20 3 3 | 40 76 | (-) 54352 | -0.008007 |
| 7 5 1 1 | 11 20 3 3 | 41 76 | (-) 54353 | 0.004214 |
| 5 5 3 1 | 12 18 1 3 | 65 74 | (-) 54085 | -0.007742 |
| 5 5 3 1 | 4 19 1 3 | 57 75 | (-) 54223 | 0.007630 |
| 5 5 3 1 | 5 19 1 3 | 58 75 | (-) 54224 | 0.006259 |
| 5 5 3 1 | 6 19 1 3 | 59 75 | (-) 54225 | 0.006145 |
| 5 5 3 1 | 19 19 1 3 | 72 75 | (-) 54238 | 0.010857 |
| 5 5 3 1 | 20 19 1 3 | 73 75 | (-) 54239 | 0.007418 |
| 5 5 3 1 | 21 19 1 3 | 74 75 | (-) 54240 | 0.008545 |
| 5 5 3 1 | 23 19 1 3 | 76 75 | (-) 54242 | -0.004452 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | (-) 54112 | -0.007256 |
| 3 5 5 1 | 12 18 1 3 | 93 74 | (-) 54113 | 0.008906 |
| 3 5 5 1 | 14 18 1 3 | 95 74 | (-) 54115 | 0.007070 |
| 3 5 5 1 | 1 20 1 3 | 82 76 | (-) 54394 | -0.008662 |
| 3 5 5 1 | 13 20 2 3 | 109 76 | (-) 54421 | -0.007548 |
| 3 5 5 1 | 14 20 2 3 | 110 76 | (-) 54422 | -0.006742 |
| 3 5 5 1 | 15 20 2 3 | 111 76 | (-) 54423 | -0.005760 |
| 3 5 5 1 | 6 22 2 3 | 102 78 | (+) 54706 | 0.004550 |
| 3 5 5 1 | 1 23 1 3 | 82 79 | (-) 54832 | -0.004195 |
| 4 5 6 1 | 8 18 1 3 | 119 74 | (-) 54139 | 0.006336 |
| 4 5 6 1 | 4 19 1 3 | 115 75 | (-) 54281 | -0.004190 |
| 4 5 6 1 | 6 19 1 3 | 117 75 | (-) 54283 | 0.005486 |
| 1 5 7 1 | 15 18 1 3 | 134 74 | (-) 54154 | 0.007814 |
| 1 5 7 1 | 16 18 1 3 | 135 74 | (-) 54155 | -0.004645 |
| 1 5 7 1 | 25 19 1 3 | 144 75 | (-) 54310 | 0.007991 |
| 1 5 7 1 | 26 19 1 3 | 145 75 | (-) 54311 | -0.009607 |
| 1 5 7 1 | 5 20 1 3 | 124 76 | (-) 54436 | -0.014691 |
| 1 5 7 1 | 6 20 1 3 | 125 76 | (-) 54437 | -0.006673 |
| 1 5 7 1 | 7 20 1 3 | 126 76 | (-) 54438 | -0.009712 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.006497 |
| 5 1 3 5 | 27 22 1 2 | 80 163 | (-) 67094 | 0.005948 |
| 3 1 5 5 | 9 26 1 2 | 90 167 | (-) 67688 | -0.004041 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | -0.008612 |
| 4 1 6 5 | 4 21 1 2 | 115 162 | (-) 66983 | 0.011102 |
| 1 1 7 5 | 12 23 1 2 | 131 164 | (-) 67291 | 0.005034 |
| 3 2 5 6 | 2 1 1 1 | 83 169 | (-) 67973 | 0.004547 |
| 6 5 3 2 | 2 13 1 1 | 41 58 | (+) 78011 | 0.004893 |
| 6 5 3 2 | 3 13 1 1 | 42 58 | (+) 78012 | -0.005145 |
| 4 1 5 6 | 4 14 1 1 | 58 125 | (-) 84728 | 0.005979 |
| 4 1 5 6 | 6 16 2 1 | 68 127 | (+) 84938 | 0.004554 |
| 3 1 6 6 | 3 16 1 1 | 73 127 | (+) 84943 | 0.004101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.003933
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.497369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496689 13.515583
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496686 13.515513
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.379603694759794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6214 %
Double Excitation Contribution (+/-): 0.3934 % / 0.9851 %
||T1||/||T2|| : 8.4580
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 | | 0.976624 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.035863 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.040444 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.030456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023483
*******************************************************************************
--------------------------
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= 1.146740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7757151535 21.1082830786
2 0.7760350448 21.1169877653
3 1.1271013389 30.6699875776
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.100574506630920
@@ 4 2 -198.100254615271751
@@ 4 3 -197.749188321159437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7252 %
Double Excitation Contribution : 4.2748 %
||T1||/||T2|| : 4.7321
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 | | 0.688230 |
| 7 6 | 1 1 | 71 | | 0.688230 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.062055 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.056935 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.056935 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.062055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195678
Printed all double excitations greater than 0.041351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0564 %
Double Excitation Contribution : 3.9436 %
||T1||/||T2|| : 4.9353
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 | | -0.688866 |
| 7 6 | 1 1 | 71 | | 0.688866 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.054758 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.054758 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.054758 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.054758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4379 %
Double Excitation Contribution : 70.5621 %
||T1||/||T2|| : 0.6459
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 | | 0.382009 |
| 3 2 | 1 1 | 25 | | 0.382009 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.709650 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.230924 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.230924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.108513
Printed all double excitations greater than 0.168002
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= 1.127101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775690 21.107587
2 0.776006 21.116203
3 1.128059 30.696047
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= 1.128059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775691 21.107639
2 0.776008 21.116260
3 1.128013 30.694801
Converged root to diff. 0.000046 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.748276456437651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7316 %
Double Excitation Contribution : 4.2684 %
||T1||/||T2|| : 4.7358
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 | | 0.688254 |
| 7 6 | 1 1 | 71 | | 0.688254 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.061985 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.056866 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.056866 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.061985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195685
Printed all double excitations greater than 0.041320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0624 %
Double Excitation Contribution : 3.9376 %
||T1||/||T2|| : 4.9392
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 | | -0.688889 |
| 7 6 | 1 1 | 71 | | 0.688889 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.054689 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.054689 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.054689 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.054689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196023
Printed all double excitations greater than 0.039687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8987 %
Double Excitation Contribution : 68.1013 %
||T1||/||T2|| : 0.6844
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 | | 0.397639 |
| 3 2 | 1 1 | 25 | | 0.397639 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.693854 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.228926 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.228926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.112958
Printed all double excitations greater than 0.165047
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= 0.776008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775226 21.094977
2 0.775484 21.102000
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= 0.775484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775225 21.094954
2 0.775483 21.101975
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 -198.100806325774670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8389 %
Double Excitation Contribution : 4.1611 %
||T1||/||T2|| : 4.7992
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 | | 0.688643 |
| 7 6 | 1 1 | 71 | | 0.688643 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.060673 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.055559 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.055559 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.060673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1618 %
Double Excitation Contribution : 3.8382 %
||T1||/||T2|| : 5.0054
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 | | -0.689249 |
| 7 6 | 1 1 | 71 | | 0.689249 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.053362 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.053362 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.053362 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.053362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196124
Printed all double excitations greater than 0.039183
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.775225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.775225 21.094943
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.101064750144957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8389 %
Double Excitation Contribution : 4.1611 %
||T1||/||T2|| : 4.7992
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 | | 0.688643 |
| 7 6 | 1 1 | 71 | | 0.688643 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.060673 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.055559 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.055559 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.060673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040798
*******************************************************************************
--------------------------
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= 1.139858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7620306794 20.7359095961
2 0.7760803702 21.1182211311
3 1.0864232182 29.5630796059
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.114258980733979
@@ 4 2 -198.100209289912499
@@ 4 3 -197.789866441873386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7899 %
Double Excitation Contribution (+/-): 0.3020 % / 0.9082 %
||T1||/||T2|| : 9.0353
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 | | 0.696524 |
| 7 6 | 1 1 | 71 | | 0.696524 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.026192 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022458 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022458 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6643 %
Double Excitation Contribution (+/-): 0.3146 % / 1.0211 %
||T1||/||T2|| : 8.5946
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 | | -0.698241 |
| 7 6 | 1 1 | 71 | | 0.698241 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.030067 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.023589 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.023589 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.030067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6464 %
Double Excitation Contribution (+/-): 0.1344 % / 97.2192 %
||T1||/||T2|| : 0.1649
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 | | -0.114610 |
| 3 2 | 1 1 | 25 | | 0.114610 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.879200 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.226042 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.226042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.032535
Printed all double excitations greater than 0.197336
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= 1.086423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761932 20.733223
2 0.775992 21.115814
3 1.090550 29.675382
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= 1.090550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761947 20.733636
2 0.776007 21.116229
3 1.090237 29.666852
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= 1.090237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761946 20.733604
2 0.776006 21.116197
3 1.090260 29.667484
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.786029667711830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7948 %
Double Excitation Contribution (+/-): 0.3009 % / 0.9043 %
||T1||/||T2|| : 9.0541
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 | | 0.696543 |
| 7 6 | 1 1 | 71 | | 0.696543 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.026082 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022353 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022353 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.026082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6700 %
Double Excitation Contribution (+/-): 0.3134 % / 1.0166 %
||T1||/||T2|| : 8.6131
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 | | -0.698261 |
| 7 6 | 1 1 | 71 | | 0.698261 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.029957 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.023484 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.023484 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.029957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9959 %
Double Excitation Contribution (+/-): 0.1357 % / 96.8684 %
||T1||/||T2|| : 0.1757
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 | | -0.121991 |
| 3 2 | 1 1 | 25 | | 0.121991 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.877453 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.226423 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.226423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.034617
Printed all double excitations greater than 0.196981
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= 0.776006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761444 20.719938
2 0.775557 21.103967
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= 0.775557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761442 20.719901
2 0.775555 21.103929
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 -198.100734512599871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8205 %
Double Excitation Contribution (+/-): 0.2956 % / 0.8839 %
||T1||/||T2|| : 9.1533
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 | | 0.696639 |
| 7 6 | 1 1 | 71 | | 0.696639 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.025504 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.021802 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.021802 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.025504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6993 %
Double Excitation Contribution (+/-): 0.3077 % / 0.9930 %
||T1||/||T2|| : 8.7110
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 | | -0.698367 |
| 7 6 | 1 1 | 71 | | 0.698367 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.029361 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022928 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.022928 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.029361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022810
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.761442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.761428 20.719511
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 -198.114861616528628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8216 %
Double Excitation Contribution (+/-): 0.2953 % / 0.8831 %
||T1||/||T2|| : 9.1575
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 | | 0.696642 |
| 7 6 | 1 1 | 71 | | 0.696642 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.025485 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.021784 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.021784 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.025485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021711
*******************************************************************************
--------------------------
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= 1.009842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5795711999 15.7709345969
2 0.6056689410 16.4810902581
3 1.0100030265 27.4835804075
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.296718460224298
@@ 5 2 -198.270620719084064
@@ 5 3 -197.866286633597923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9369 %
Double Excitation Contribution : 4.0631 %
||T1||/||T2|| : 4.8592
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 | | 0.690536 |
| 3 7 | 1 1 | 184 | | -0.690536 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.044086 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.053672 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.062348 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.053672 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.044086 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.062348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195895
Printed all double excitations greater than 0.040314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5764 %
Double Excitation Contribution : 4.4236 %
||T1||/||T2|| : 4.6482
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 | | 0.689187 |
| 3 7 | 1 1 | 184 | | 0.689187 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.047517 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.053837 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.061879 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.053837 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.047517 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.061879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0313 %
Double Excitation Contribution : 4.9687 %
||T1||/||T2|| : 4.3733
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 | | 0.956724 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.068347 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.068347 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.066167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194968
Printed all double excitations greater than 0.044581
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= 1.010003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579572 15.770946
2 0.605669 16.481103
3 1.010003 27.483591
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.866286234664244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9369 %
Double Excitation Contribution : 4.0631 %
||T1||/||T2|| : 4.8592
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 | | 0.690536 |
| 3 7 | 1 1 | 184 | | -0.690536 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.044086 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.053672 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.062348 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.053672 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.044086 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.062348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195895
Printed all double excitations greater than 0.040314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5764 %
Double Excitation Contribution : 4.4236 %
||T1||/||T2|| : 4.6482
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 | | 0.689187 |
| 3 7 | 1 1 | 184 | | 0.689187 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.047517 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.053837 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.061879 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.053837 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.047517 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.061879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0313 %
Double Excitation Contribution : 4.9687 %
||T1||/||T2|| : 4.3733
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 | | 0.956724 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.068347 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.068347 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.066167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194968
Printed all double excitations greater than 0.044581
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= 0.605669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578929 15.753454
2 0.604917 16.460638
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= 0.604917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578927 15.753414
2 0.604916 16.460592
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.271374015812995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0564 %
Double Excitation Contribution : 3.9436 %
||T1||/||T2|| : 4.9353
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 | | 0.690971 |
| 3 7 | 1 1 | 184 | | -0.690971 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.042453 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.052760 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.060817 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.052760 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.042453 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.060817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7214 %
Double Excitation Contribution : 4.2786 %
||T1||/||T2|| : 4.7299
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 | | 0.689712 |
| 3 7 | 1 1 | 184 | | 0.689712 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.045825 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.052818 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.060194 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.052818 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.045825 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.060194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041370
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578897 15.752582
Converged root to diff. 0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.297392901961189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0629 %
Double Excitation Contribution : 3.9371 %
||T1||/||T2|| : 4.9396
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 | | 0.690995 |
| 3 7 | 1 1 | 184 | | -0.690995 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.042381 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.052706 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.060743 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.052706 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.042381 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.060743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196023
Printed all double excitations greater than 0.039684
*******************************************************************************
--------------------------
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= 0.988030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5505544647 14.9813490673
2 0.5700103349 15.5107702254
3 0.9889616756 26.9110161236
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.325735195407361
@@ 5 2 -198.306279325248340
@@ 5 3 -197.887327984504992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8345 %
Double Excitation Contribution (+/-): 0.3824 % / 0.7831 %
||T1||/||T2|| : 9.2085
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 | | 0.696404 |
| 3 7 | 1 1 | 184 | | 0.696404 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.021783 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.026626 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.021783 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7246 %
Double Excitation Contribution (+/-): 0.3373 % / 0.9381 %
||T1||/||T2|| : 8.7982
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 | | -0.699505 |
| 3 7 | 1 1 | 184 | | 0.699505 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.024642 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.027095 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.024642 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.027095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4648 %
Double Excitation Contribution (+/-): 0.4839 % / 1.0513 %
||T1||/||T2|| : 8.0086
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 | | 0.963049 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.029461 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.034293 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.029461 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.034293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024781
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= 0.988962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550558 14.981455
2 0.570014 15.510878
3 0.988966 26.911124
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.887324032643903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8345 %
Double Excitation Contribution (+/-): 0.3824 % / 0.7831 %
||T1||/||T2|| : 9.2085
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 | | 0.696404 |
| 3 7 | 1 1 | 184 | | 0.696404 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.021783 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.026626 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.021783 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7246 %
Double Excitation Contribution (+/-): 0.3373 % / 0.9381 %
||T1||/||T2|| : 8.7982
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 | | -0.699505 |
| 3 7 | 1 1 | 184 | | 0.699505 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.024642 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.027095 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.024642 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.027095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4648 %
Double Excitation Contribution (+/-): 0.4839 % / 1.0513 %
||T1||/||T2|| : 8.0086
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 | | 0.963049 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | -0.029461 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | 0.034293 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | -0.029461 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | 0.034293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024781
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= 0.570014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549757 14.959651
2 0.569281 15.490924
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= 0.569281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549755 14.959587
2 0.569279 15.490859
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.307011031320258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8714 %
Double Excitation Contribution (+/-): 0.3695 % / 0.7591 %
||T1||/||T2|| : 9.3598
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 | | 0.696535 |
| 3 7 | 1 1 | 184 | | 0.696535 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.025824 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.025824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7653 %
Double Excitation Contribution (+/-): 0.3263 % / 0.9084 %
||T1||/||T2|| : 8.9437
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 | | -0.699653 |
| 3 7 | 1 1 | 184 | | 0.699653 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | -0.023861 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | -0.026263 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.023861 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022224
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549731 14.958949
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.326558394017979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8729 %
Double Excitation Contribution (+/-): 0.3690 % / 0.7581 %
||T1||/||T2|| : 9.3660
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 | | 0.696540 |
| 3 7 | 1 1 | 184 | | 0.696540 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.025796 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.025796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021233
*******************************************************************************
--------------------------
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= 1.087099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5110404460 13.9061179232
2 0.6746857423 18.3591329560
3 1.0799484603 29.3868924794
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.365249214094916
@@ 6 2 -198.201603917755136
@@ 6 3 -197.796341199831431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7803 %
Double Excitation Contribution : 4.2197 %
||T1||/||T2|| : 4.7643
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 | | 0.960230 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.046950 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.064632 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.045873 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.082489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195735
Printed all double excitations greater than 0.041084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5114 %
Double Excitation Contribution : 4.4886 %
||T1||/||T2|| : 4.6129
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 | | 0.957011 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.086327 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.044020 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.070956 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.046792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7142 %
Double Excitation Contribution : 11.2858 %
||T1||/||T2|| : 2.8037
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 | | 0.927202 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.181918 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.134721 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.085179 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.073139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.188376
Printed all double excitations greater than 0.067189
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= 1.079948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511028 13.905790
2 0.674673 18.358799
3 1.079982 29.387792
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.796308159962734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7828 %
Double Excitation Contribution : 4.2172 %
||T1||/||T2|| : 4.7658
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 | | 0.960243 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.046930 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.064589 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.045854 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.082446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195737
Printed all double excitations greater than 0.041071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5144 %
Double Excitation Contribution : 4.4856 %
||T1||/||T2|| : 4.6145
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 | | 0.957025 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.086283 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.043999 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.070914 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.046772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7481 %
Double Excitation Contribution : 11.2519 %
||T1||/||T2|| : 2.8084
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 | | 0.927381 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.181434 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.134252 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | 37941 | -0.085133 |
| 4 1 7 1 | 4 8 1 3 | 142 62 | 37956 | -0.073090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.188412
Printed all double excitations greater than 0.067088
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= 0.674673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510380 13.888151
2 0.674016 18.340906
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= 0.674016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510379 13.888116
2 0.674015 18.340868
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.202275142781303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9129 %
Double Excitation Contribution : 4.0871 %
||T1||/||T2|| : 4.8443
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 | | 0.960858 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.045856 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.062186 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.044963 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.080006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6658 %
Double Excitation Contribution : 4.3342 %
||T1||/||T2|| : 4.6981
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 | | 0.957733 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.083783 |
| 5 5 2 5 | 28 13 1 2 | 73 152 | 51027 | -0.042925 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.068388 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | -0.045802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.195618
Printed all double excitations greater than 0.041637
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510176 13.882604
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510176 13.882594
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 -198.366113685791220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9557 %
Double Excitation Contribution : 4.0443 %
||T1||/||T2|| : 4.8710
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 | | 0.961072 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.045497 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.061411 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.044662 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.079209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040221
*******************************************************************************
--------------------------
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= 1.074294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4974342707 13.5358750595
2 0.6718712068 18.2825455486
3 1.0676146257 29.0512717691
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.378855389393323
@@ 6 2 -198.204418453274002
@@ 6 3 -197.808675034364683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7032 %
Double Excitation Contribution (+/-): 0.3591 % / 0.9377 %
||T1||/||T2|| : 8.7244
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 | | 0.977181 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.026603 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.033082 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.024480 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.037264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5498 %
Double Excitation Contribution (+/-): 0.3951 % / 1.0551 %
||T1||/||T2|| : 8.2434
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 | | 0.975910 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.041062 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.030638 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.036189 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.024540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1748 %
Double Excitation Contribution (+/-): 0.9002 % / 2.9249 %
||T1||/||T2|| : 5.0143
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 | | 0.955935 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.091556 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.071696 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.044315 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.054189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196138
Printed all double excitations greater than 0.039116
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= 1.067615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497405 13.535074
2 0.671840 18.281684
3 1.067643 29.052037
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.808646920062415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7033 %
Double Excitation Contribution (+/-): 0.3591 % / 0.9377 %
||T1||/||T2|| : 8.7245
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 | | 0.977182 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.026602 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.033082 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.024479 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.037263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5498 %
Double Excitation Contribution (+/-): 0.3951 % / 1.0551 %
||T1||/||T2|| : 8.2435
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 | | 0.975910 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.041063 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.030638 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.036189 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.024539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1865 %
Double Excitation Contribution (+/-): 0.8973 % / 2.9162 %
||T1||/||T2|| : 5.0222
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 | | 0.955994 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.091317 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.071473 |
| 1 1 6 1 | 16 8 1 3 | 127 62 | (-) 37941 | 0.044287 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.053965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039056
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= 0.671840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496694 13.515733
2 0.671148 18.262880
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= 0.671148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496692 13.515669
2 0.671146 18.262809
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.205143754569832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7446 %
Double Excitation Contribution (+/-): 0.3476 % / 0.9079 %
||T1||/||T2|| : 8.8687
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 | | 0.977372 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.025482 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.031920 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.023959 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.036088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6012 %
Double Excitation Contribution (+/-): 0.3803 % / 1.0185 %
||T1||/||T2|| : 8.3957
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 | | 0.976129 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.039803 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.029404 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.034940 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | (-) 51054 | 0.024034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023654
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496446 13.508971
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496445 13.508950
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 -198.379844848985755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7592 %
Double Excitation Contribution (+/-): 0.3435 % / 0.8973 %
||T1||/||T2|| : 8.9215
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 | | 0.977442 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.025092 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.031511 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | 0.023775 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.035674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022278
*******************************************************************************
--------------------------
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= 1.087099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5110404460 13.9061179232
2 0.6746857423 18.3591329560
3 1.0799484603 29.3868924794
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.365249214094945
@@ 7 2 -198.201603917755165
@@ 7 3 -197.796341199831431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7803 %
Double Excitation Contribution : 4.2197 %
||T1||/||T2|| : 4.7643
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 | | 0.960230 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.045873 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.064632 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.046950 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.082489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195735
Printed all double excitations greater than 0.041084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5114 %
Double Excitation Contribution : 4.4886 %
||T1||/||T2|| : 4.6129
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 | | 0.957011 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.044020 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.070956 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.086327 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.046792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7142 %
Double Excitation Contribution : 11.2858 %
||T1||/||T2|| : 2.8037
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 | | 0.927202 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.134721 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.181918 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.073139 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.085179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.188376
Printed all double excitations greater than 0.067189
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= 1.079948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511028 13.905790
2 0.674673 18.358799
3 1.079982 29.387792
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.796308159962706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7828 %
Double Excitation Contribution : 4.2172 %
||T1||/||T2|| : 4.7658
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 | | 0.960243 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.045854 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.064589 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.046930 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.082446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195737
Printed all double excitations greater than 0.041071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5144 %
Double Excitation Contribution : 4.4856 %
||T1||/||T2|| : 4.6145
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 | | 0.957025 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.043999 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.070914 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.086283 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.046772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7481 %
Double Excitation Contribution : 11.2519 %
||T1||/||T2|| : 2.8084
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 | | 0.927381 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.134252 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.181434 |
| 3 1 5 1 | 1 19 2 3 | 97 73 | 54117 | -0.073090 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | 54132 | -0.085133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.188412
Printed all double excitations greater than 0.067088
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= 0.674673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510380 13.888151
2 0.674016 18.340906
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= 0.674016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510379 13.888116
2 0.674015 18.340868
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.202275142781303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9129 %
Double Excitation Contribution : 4.0871 %
||T1||/||T2|| : 4.8443
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 | | 0.960858 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.044963 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.062186 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.045856 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.080006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6658 %
Double Excitation Contribution : 4.3342 %
||T1||/||T2|| : 4.6981
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 | | 0.957733 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 13 24 3 2 | 43 163 | 67203 | -0.042925 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.068388 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.083783 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | -0.045802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.195618
Printed all double excitations greater than 0.041637
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510176 13.882604
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510176 13.882594
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 -198.366113685791220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9557 %
Double Excitation Contribution : 4.0443 %
||T1||/||T2|| : 4.8710
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 | | 0.961072 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.044662 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.061411 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.045497 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.079209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040221
*******************************************************************************
--------------------------
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= 1.074294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4974342707 13.5358750595
2 0.6718712068 18.2825455486
3 1.0676146257 29.0512717691
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.378855389393323
@@ 7 2 -198.204418453274030
@@ 7 3 -197.808675034364654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7032 %
Double Excitation Contribution (+/-): 0.3591 % / 0.9377 %
||T1||/||T2|| : 8.7244
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 | | 0.977181 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.026603 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.024480 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.033082 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.037264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5498 %
Double Excitation Contribution (+/-): 0.3951 % / 1.0551 %
||T1||/||T2|| : 8.2434
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 | | 0.975910 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.030638 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.036189 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.041062 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.024540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1748 %
Double Excitation Contribution (+/-): 0.9002 % / 2.9249 %
||T1||/||T2|| : 5.0143
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 | | 0.955935 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.054189 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.071696 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.091556 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.044315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196138
Printed all double excitations greater than 0.039116
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= 1.067615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497405 13.535074
2 0.671840 18.281684
3 1.067643 29.052037
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.808646920062387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7033 %
Double Excitation Contribution (+/-): 0.3591 % / 0.9377 %
||T1||/||T2|| : 8.7245
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 | | 0.977182 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.026602 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.024479 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.033082 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.037263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5498 %
Double Excitation Contribution (+/-): 0.3951 % / 1.0551 %
||T1||/||T2|| : 8.2435
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 | | 0.975910 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.030638 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.036189 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.041063 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.024539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1865 %
Double Excitation Contribution (+/-): 0.8973 % / 2.9162 %
||T1||/||T2|| : 5.0222
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 | | 0.955994 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.053965 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.071473 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.091317 |
| 4 1 6 1 | 1 19 1 3 | 112 73 | (-) 54132 | 0.044287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039056
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= 0.671840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496694 13.515733
2 0.671148 18.262880
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= 0.671148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496692 13.515669
2 0.671146 18.262809
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.205143754569832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7446 %
Double Excitation Contribution (+/-): 0.3476 % / 0.9079 %
||T1||/||T2|| : 8.8687
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 | | 0.977372 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.025482 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.023959 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.031920 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.036088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6012 %
Double Excitation Contribution (+/-): 0.3803 % / 1.0185 %
||T1||/||T2|| : 8.3957
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 | | 0.976129 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.029404 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.034940 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.039803 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | (-) 67245 | 0.024034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023654
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496446 13.508971
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496445 13.508950
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 -198.379844848985755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7592 %
Double Excitation Contribution (+/-): 0.3435 % / 0.8973 %
||T1||/||T2|| : 8.9215
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 | | 0.977442 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.025092 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | 0.023775 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.031511 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.035674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022278
*******************************************************************************
--------------------------
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= 1.344979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5803077835 15.7909780567
2 0.5846520953 15.9091927945
3 1.1384517593 30.9788482274
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.295981876608096
@@ 8 2 -198.291637564799117
@@ 8 3 -197.737837900780050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8045 %
Double Excitation Contribution : 4.1955 %
||T1||/||T2|| : 4.7786
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 | | 0.690056 |
| 3 6 | 1 1 | 71 | | 0.690056 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.058376 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.051597 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.051597 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.058376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195760
Printed all double excitations greater than 0.040966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9475 %
Double Excitation Contribution : 4.0525 %
||T1||/||T2|| : 4.8658
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 | | -0.690442 |
| 3 6 | 1 1 | 71 | | 0.690438 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.058220 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.049996 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.049996 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.058220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195906
Printed all double excitations greater than 0.040262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0285 %
Double Excitation Contribution : 99.9715 %
||T1||/||T2|| : 0.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 87 | | -0.007065 |
| 2 7 | 3 1 | 88 | | -0.006548 |
| 3 6 | 2 1 | 72 | | -0.007065 |
| 3 6 | 3 1 | 73 | | -0.006547 |
| 6 3 | 1 1 | 40 | | -0.006689 |
| 7 2 | 1 1 | 25 | | -0.006693 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.620572 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.247249 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.620631 |
| 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.247259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.003378
Printed all double excitations greater than 0.199971
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= 1.138452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579826 15.777868
2 0.584152 15.895598
3 1.156411 31.467546
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= 1.156411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579866 15.778951
2 0.584188 15.896567
3 1.154962 31.428117
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= 1.154962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579862 15.778842
2 0.584184 15.896453
3 1.155080 31.431318
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= 1.155080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579862 15.778851
2 0.584184 15.896462
3 1.155070 31.431059
Converged root to diff. 0.000010 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.721219477309518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8836 %
Double Excitation Contribution : 4.1164 %
||T1||/||T2|| : 4.8263
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 | | 0.690343 |
| 3 6 | 1 1 | 71 | | 0.690343 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.057312 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.050533 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.050533 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.057312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195840
Printed all double excitations greater than 0.040578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0257 %
Double Excitation Contribution : 3.9743 %
||T1||/||T2|| : 4.9155
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 | | -0.690722 |
| 3 6 | 1 1 | 71 | | 0.690722 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.057141 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.048912 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.048912 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.057141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195985
Printed all double excitations greater than 0.039871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0319 %
Double Excitation Contribution : 99.9681 %
||T1||/||T2|| : 0.0179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 87 | | -0.007321 |
| 2 7 | 3 1 | 88 | | -0.006780 |
| 3 6 | 2 1 | 72 | | -0.007320 |
| 3 6 | 3 1 | 73 | | -0.006779 |
| 6 3 | 1 1 | 40 | | -0.007300 |
| 7 2 | 1 1 | 25 | | -0.007301 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.618128 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.246525 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | -0.618250 |
| 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.246540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.003572
Printed all double excitations greater than 0.199968
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= 0.584184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578900 15.752678
2 0.583188 15.869342
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= 0.583188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578898 15.752626
2 0.583186 15.869288
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.293104032223397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0619 %
Double Excitation Contribution : 3.9381 %
||T1||/||T2|| : 4.9389
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 | | 0.690990 |
| 3 6 | 1 1 | 71 | | 0.690990 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.054944 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.048183 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.048183 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.054944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2011 %
Double Excitation Contribution : 3.7989 %
||T1||/||T2|| : 5.0322
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 | | -0.691359 |
| 3 6 | 1 1 | 71 | | 0.691359 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.054774 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.046567 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | 0.046567 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | 0.054774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038982
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578890 15.752405
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.297399421046350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0619 %
Double Excitation Contribution : 3.9381 %
||T1||/||T2|| : 4.9389
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 | | 0.690990 |
| 3 6 | 1 1 | 71 | | 0.690990 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.054944 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.048183 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.048183 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.054944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039690
*******************************************************************************
--------------------------
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= 1.337429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5708549845 15.5337543126
2 0.5857992696 15.9404089962
3 1.1186074300 30.4388565573
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.305434675560207
@@ 8 2 -198.290490390458729
@@ 8 3 -197.757682230124118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6784 %
Double Excitation Contribution (+/-): 0.3499 % / 0.9716 %
||T1||/||T2|| : 8.6411
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 | | 0.699339 |
| 3 6 | 1 1 | 71 | | 0.699339 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028291 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.025275 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.025275 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.028291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5924 %
Double Excitation Contribution (+/-): 0.3762 % / 1.0314 %
||T1||/||T2|| : 8.3692
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 | | -0.699927 |
| 3 6 | 1 1 | 71 | | 0.699926 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.028541 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.026148 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.026148 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.028541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0245 %
Double Excitation Contribution (+/-): 0.0625 % / 99.9130 %
||T1||/||T2|| : 0.0157
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 | | -0.003892 |
| 2 7 | 2 1 | 87 | | 0.004306 |
| 2 7 | 3 1 | 88 | | 0.004163 |
| 3 6 | 1 1 | 71 | | -0.003895 |
| 3 6 | 2 1 | 72 | | 0.004301 |
| 3 6 | 3 1 | 73 | | 0.004159 |
| 6 3 | 1 1 | 40 | | -0.008384 |
| 7 2 | 1 1 | 25 | | -0.008396 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.673087 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.673531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.003134
Printed all double excitations greater than 0.199975
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= 1.118607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570294 15.518481
2 0.585270 15.926012
3 1.100430 29.944227
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= 1.100430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570258 15.517505
2 0.585237 15.925116
3 1.101988 29.986628
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= 1.101988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570265 15.517699
2 0.585244 15.925312
3 1.101856 29.983020
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= 1.101856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570264 15.517682
2 0.585244 15.925295
3 1.101867 29.983327
Converged root to diff. -0.000011 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.774422632778624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7111 %
Double Excitation Contribution (+/-): 0.3409 % / 0.9479 %
||T1||/||T2|| : 8.7515
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 | | 0.699457 |
| 3 6 | 1 1 | 71 | | 0.699458 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.027647 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.024631 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.024632 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.027647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6276 %
Double Excitation Contribution (+/-): 0.3663 % / 1.0061 %
||T1||/||T2|| : 8.4774
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 | | -0.700054 |
| 3 6 | 1 1 | 71 | | 0.700054 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.027876 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.025488 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.025488 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.027876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0184 %
Double Excitation Contribution (+/-): 56.2340 % / 43.7476 %
||T1||/||T2|| : 0.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 87 | | -0.003374 |
| 2 7 | 3 1 | 88 | | -0.004137 |
| 3 6 | 2 1 | 72 | | 0.003374 |
| 3 6 | 3 1 | 73 | | 0.004137 |
| 6 3 | 1 1 | 40 | | -0.007410 |
| 7 2 | 1 1 | 25 | | 0.007415 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.711100 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.402549 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.402548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9110
Printed all single excitations greater than 0.002715
Printed all double excitations greater than 0.199982
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= 0.585244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569307 15.491622
2 0.584344 15.900811
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= 0.584344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569304 15.491542
2 0.584341 15.900729
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.291948593581964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7640 %
Double Excitation Contribution (+/-): 0.3266 % / 0.9094 %
||T1||/||T2|| : 8.9392
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 | | 0.699648 |
| 3 6 | 1 1 | 71 | | 0.699648 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.026591 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.023580 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.023580 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.026591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6846 %
Double Excitation Contribution (+/-): 0.3505 % / 0.9649 %
||T1||/||T2|| : 8.6616
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 | | -0.700260 |
| 3 6 | 1 1 | 71 | | 0.700260 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.026788 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.024409 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | -0.024409 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | -0.026788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022938
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569285 15.491030
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.307004783476344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7653 %
Double Excitation Contribution (+/-): 0.3262 % / 0.9084 %
||T1||/||T2|| : 8.9438
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 | | 0.699653 |
| 3 6 | 1 1 | 71 | | 0.699653 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.026569 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.023559 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.023559 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.026569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022223
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.2536794596
Total MP2 energy: -198.8585219975
Total CC2 energy: -198.8608409672
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7691077 | 20.92848 | 168799.619 | 97.24 |
| ^1Ag | 2 | 0.8360018 | 22.74877 | 183481.190 | 96.42 |
| ^1Ag | 3 | 1.0469543 | 28.48908 | 229779.915 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7332757 | 19.95345 | 160935.416 | 99.10 |
| ^3Ag | 2 | 0.7546792 | 20.53587 | 165632.948 | 98.97 |
| ^3Ag | 3 | 0.9935674 | 27.03634 | 218062.826 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5032584 | 13.69436 | 110452.459 | 96.35 |
| ^1B3u | 2 | 0.9317440 | 25.35404 | 204494.159 | 97.69 |
| ^1B3u | 3 | 1.0754076 | 29.26333 | 236024.689 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4860823 | 13.22697 | 106682.734 | 98.76 |
| ^3B3u | 2 | 0.8765154 | 23.85120 | 192372.899 | 99.27 |
| ^3B3u | 3 | 1.0448358 | 28.43143 | 229314.953 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5032584 | 13.69436 | 110452.459 | 96.35 |
| ^1B2u | 2 | 0.9317440 | 25.35404 | 204494.159 | 97.69 |
| ^1B2u | 3 | 1.0754076 | 29.26333 | 236024.689 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4860823 | 13.22697 | 106682.734 | 98.76 |
| ^3B2u | 2 | 0.8765154 | 23.85120 | 192372.899 | 99.27 |
| ^3B2u | 3 | 1.0448358 | 28.43143 | 229314.953 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7686033 | 20.91476 | 168688.928 | 96.90 |
| ^1B1g | 2 | 0.7691073 | 20.92847 | 168799.542 | 96.70 |
| ^1B1g | 3 | 1.1399874 | 31.02064 | 250198.313 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7546801 | 20.53589 | 165633.144 | 98.97 |
| ^3B1g | 2 | 0.7689991 | 20.92553 | 168775.787 | 98.88 |
| ^3B1g | 3 | 1.1322301 | 30.80955 | 248495.786 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5719987 | 15.56488 | 125539.194 | 96.82 |
| ^1B1u | 2 | 0.5951297 | 16.19430 | 130615.869 | 96.48 |
| ^1B1u | 3 | 0.9996424 | 27.20165 | 219396.138 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5432008 | 14.78125 | 119218.800 | 99.02 |
| ^3B1u | 2 | 0.5621497 | 15.29687 | 123377.606 | 98.93 |
| ^3B1u | 3 | 0.9802119 | 26.67292 | 215131.652 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5043478 | 13.72400 | 110691.537 | 96.78 |
| ^1B2g | 2 | 0.6659406 | 18.12116 | 146157.058 | 96.51 |
| ^1B2g | 3 | 1.0742333 | 29.23137 | 235766.948 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4903271 | 13.34248 | 107614.357 | 98.94 |
| ^3B2g | 2 | 0.6631507 | 18.04525 | 145544.763 | 98.80 |
| ^3B2g | 3 | 1.0627408 | 28.91865 | 233244.645 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5043478 | 13.72400 | 110691.537 | 96.78 |
| ^1B3g | 2 | 0.6659406 | 18.12116 | 146157.058 | 96.51 |
| ^1B3g | 3 | 1.0742333 | 29.23137 | 235766.948 | 94.63 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4903271 | 13.34248 | 107614.357 | 98.94 |
| ^3B3g | 2 | 0.6631507 | 18.04525 | 145544.763 | 98.80 |
| ^3B3g | 3 | 1.0627408 | 28.91865 | 233244.645 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5719982 | 15.56486 | 125539.096 | 96.82 |
| ^1Au | 2 | 0.5758946 | 15.67089 | 126394.251 | 96.90 |
| ^1Au | 3 | 1.3381646 | 36.41331 | 293693.175 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5621492 | 15.29686 | 123377.490 | 98.93 |
| ^3Au | 2 | 0.5770520 | 15.70238 | 126648.269 | 98.86 |
| ^3Au | 3 | 1.3308715 | 36.21486 | 292092.535 | 98.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0917333051
2 ^1Ag -198.0248391433
3 ^1Ag -197.8138866297
1 ^3Ag -198.1275652506
2 ^3Ag -198.1061617208
3 ^3Ag -197.8672736150
1 ^1B3u -198.3575825287
2 ^1B3u -197.9290970141
3 ^1B3u -197.7854333454
1 ^3B3u -198.3747586598
2 ^3B3u -197.9843255359
3 ^3B3u -197.8160051550
1 ^1B2u -198.3575825287
2 ^1B2u -197.9290970141
3 ^1B2u -197.7854333454
1 ^3B2u -198.3747586598
2 ^3B2u -197.9843255359
3 ^3B2u -197.8160051550
1 ^1B1g -198.0922376508
2 ^1B1g -198.0917336558
3 ^1B1g -197.7208535637
1 ^3B1g -198.1061608278
2 ^3B1g -198.0918418901
3 ^3B1g -197.7286108489
1 ^1B1u -198.2888423051
2 ^1B1u -198.2657112748
3 ^1B1u -197.8611985980
1 ^3B1u -198.3176401402
2 ^3B1u -198.2986912274
3 ^3B1u -197.8806290302
1 ^1B2g -198.3564932082
2 ^1B2g -198.1949004073
3 ^1B2g -197.7866077013
1 ^3B2g -198.3705138739
2 ^3B2g -198.1976902245
3 ^3B2g -197.7981001599
1 ^1B3g -198.3564932082
2 ^1B3g -198.1949004073
3 ^1B3g -197.7866077013
1 ^3B3g -198.3705138739
2 ^3B3g -198.1976902245
3 ^3B3g -197.7981001599
1 ^1Au -198.2888427521
2 ^1Au -198.2849463793
3 ^1Au -197.5226763875
1 ^3Au -198.2986917543
2 ^3Au -198.2837889883
3 ^3Au -197.5299694411
Total SCF energy: -198.2536794596
Total RSTAR energy: -198.8608409672
Total CCSD energy: -198.8631783629
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7740561 | 21.06314 | 169885.674 | 97.25 |
| ^1Ag | 2 | 0.8496548 | 23.12028 | 186477.679 | 96.82 |
| ^1Ag | 3 | 1.0541081 | 28.68374 | 231349.986 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7368788 | 20.05149 | 161726.205 | 99.20 |
| ^3Ag | 2 | 0.7594603 | 20.66597 | 166682.262 | 99.07 |
| ^3Ag | 3 | 0.9975640 | 27.14510 | 218939.987 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5134318 | 13.97119 | 112685.249 | 96.68 |
| ^1B3u | 2 | 0.9320246 | 25.36168 | 204555.760 | 97.43 |
| ^1B3u | 3 | 1.0803364 | 29.39745 | 237106.432 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4951192 | 13.47288 | 108666.095 | 98.96 |
| ^3B3u | 2 | 0.8746847 | 23.80138 | 191971.110 | 99.20 |
| ^3B3u | 3 | 1.0478250 | 28.51277 | 229971.006 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5134318 | 13.97119 | 112685.249 | 96.68 |
| ^1B2u | 2 | 0.9320246 | 25.36168 | 204555.760 | 97.43 |
| ^1B2u | 3 | 1.0803364 | 29.39745 | 237106.432 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4951192 | 13.47288 | 108666.095 | 98.96 |
| ^3B2u | 2 | 0.8746847 | 23.80138 | 191971.110 | 99.20 |
| ^3B2u | 3 | 1.0478250 | 28.51277 | 229971.006 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7739614 | 21.06056 | 169864.884 | 96.99 |
| ^1B1g | 2 | 0.7740551 | 21.06311 | 169885.462 | 96.73 |
| ^1B1g | 3 | 1.1467405 | 31.20440 | 251680.444 | 94.61 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7594637 | 20.66606 | 166683.017 | 99.07 |
| ^3B1g | 2 | 0.7739347 | 21.05983 | 169859.030 | 98.98 |
| ^3B1g | 3 | 1.1398579 | 31.01711 | 250169.894 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5775347 | 15.71552 | 126754.223 | 96.89 |
| ^1B1u | 2 | 0.6039156 | 16.43338 | 132544.157 | 96.69 |
| ^1B1u | 3 | 1.0098420 | 27.47920 | 221634.697 | 96.42 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5472523 | 14.89149 | 120108.001 | 99.12 |
| ^3B1u | 2 | 0.5674122 | 15.44007 | 124532.586 | 99.04 |
| ^3B1u | 3 | 0.9880301 | 26.88567 | 216847.537 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5096140 | 13.86730 | 111847.341 | 96.80 |
| ^1B2g | 2 | 0.6730215 | 18.31385 | 147711.143 | 96.68 |
| ^1B2g | 3 | 1.0870995 | 29.58148 | 238590.753 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4951147 | 13.47276 | 108665.106 | 99.03 |
| ^3B2g | 2 | 0.6695393 | 18.21909 | 146946.896 | 98.94 |
| ^3B2g | 3 | 1.0742944 | 29.23304 | 235780.366 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5096140 | 13.86730 | 111847.341 | 96.80 |
| ^1B3g | 2 | 0.6730215 | 18.31385 | 147711.143 | 96.68 |
| ^1B3g | 3 | 1.0870995 | 29.58148 | 238590.753 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4951147 | 13.47276 | 108665.106 | 99.03 |
| ^3B3g | 2 | 0.6695393 | 18.21909 | 146946.896 | 98.94 |
| ^3B3g | 3 | 1.0742944 | 29.23304 | 235780.366 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5775351 | 15.71553 | 126754.292 | 96.89 |
| ^1Au | 2 | 0.5817183 | 15.82936 | 127672.409 | 97.02 |
| ^1Au | 3 | 1.3449791 | 36.59874 | 295188.799 | 94.68 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5674102 | 15.44002 | 124532.139 | 99.04 |
| ^3Au | 2 | 0.5827585 | 15.85766 | 127900.696 | 98.98 |
| ^3Au | 3 | 1.3374288 | 36.39329 | 293531.683 | 98.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.0891222681
2 ^1Ag -198.0135235301
3 ^1Ag -197.8090702547
1 ^3Ag -198.1262995448
2 ^3Ag -198.1037180903
3 ^3Ag -197.8656143741
1 ^1B3u -198.3497465847
2 ^1B3u -197.9311537354
3 ^1B3u -197.7828419584
1 ^3B3u -198.3680591994
2 ^3B3u -197.9884936166
3 ^3B3u -197.8153533534
1 ^1B2u -198.3497465847
2 ^1B2u -197.9311537354
3 ^1B2u -197.7828419584
1 ^3B2u -198.3680591994
2 ^3B2u -197.9884936166
3 ^3B2u -197.8153533534
1 ^1B1g -198.0892169972
2 ^1B1g -198.0891232346
3 ^1B1g -197.7164378727
1 ^3B1g -198.1037146512
2 ^3B1g -198.0892436691
3 ^3B1g -197.7233204462
1 ^1B1u -198.2856436207
2 ^1B1u -198.2592627413
3 ^1B1u -197.8533363683
1 ^3B1u -198.3159260379
2 ^3B1u -198.2957661455
3 ^3B1u -197.8751482743
1 ^1B2g -198.3535643774
2 ^1B2g -198.1901568671
3 ^1B2g -197.7760788937
1 ^3B2g -198.3680637035
2 ^3B2g -198.1936390351
3 ^3B2g -197.7888839610
1 ^1B3g -198.3535643774
2 ^1B3g -198.1901568671
3 ^1B3g -197.7760788937
1 ^3B3g -198.3680637035
2 ^3B3g -198.1936390351
3 ^3B3g -197.7888839610
1 ^1Au -198.2856433098
2 ^1Au -198.2814600617
3 ^1Au -197.5181992187
1 ^3Au -198.2957681822
2 ^3Au -198.2804199054
3 ^3Au -197.5257495951
Total SCF energy: -198.2536794596
Total RSTAR energy: -198.8631783629
Total CC3 energy: -198.8762896601
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7752240 | 21.09492 | 170142.003 | 96.58 |
| ^1Ag | 2 | 0.8497083 | 23.12174 | 186489.410 | 95.72 |
| ^1Ag | 3 | 1.0524668 | 28.63908 | 230989.757 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7396701 | 20.12745 | 162338.823 | 98.99 |
| ^3Ag | 2 | 0.7614238 | 20.71939 | 167113.197 | 98.82 |
| ^3Ag | 3 | 0.9981472 | 27.16097 | 219067.994 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5143232 | 13.99544 | 112880.883 | 95.66 |
| ^1B3u | 2 | 0.9316579 | 25.35170 | 204475.265 | 96.88 |
| ^1B3u | 3 | 1.0759643 | 29.27848 | 236146.861 | 91.59 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4966860 | 13.51551 | 109009.968 | 98.62 |
| ^3B3u | 2 | 0.8744491 | 23.79497 | 191919.402 | 99.03 |
| ^3B3u | 3 | 1.0442484 | 28.41544 | 229186.026 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5143232 | 13.99544 | 112880.883 | 95.66 |
| ^1B2u | 2 | 0.9316579 | 25.35170 | 204475.265 | 96.88 |
| ^1B2u | 3 | 1.0759643 | 29.27848 | 236146.861 | 91.59 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4966860 | 13.51551 | 109009.968 | 98.62 |
| ^3B2u | 2 | 0.8744491 | 23.79497 | 191919.402 | 99.03 |
| ^3B2u | 3 | 1.0442484 | 28.41544 | 229186.026 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7752249 | 21.09494 | 170142.200 | 95.84 |
| ^1B1g | 2 | 0.7754833 | 21.10197 | 170198.917 | 96.16 |
| ^1B1g | 3 | 1.1280132 | 30.69480 | 247570.280 | 31.90 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7614280 | 20.71951 | 167114.138 | 98.82 |
| ^3B1g | 2 | 0.7755551 | 21.10393 | 170214.679 | 98.70 |
| ^3B1g | 3 | 1.0902600 | 29.66748 | 239284.408 | 3.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5788968 | 15.75258 | 127053.151 | 96.06 |
| ^1B1u | 2 | 0.6049156 | 16.46059 | 132763.637 | 95.72 |
| ^1B1u | 3 | 1.0100034 | 27.48359 | 221670.127 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5497313 | 14.95895 | 120652.066 | 98.87 |
| ^3B1u | 2 | 0.5692786 | 15.49086 | 124942.216 | 98.77 |
| ^3B1u | 3 | 0.9889656 | 26.91112 | 217052.865 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5101760 | 13.88259 | 111970.683 | 95.96 |
| ^1B2g | 2 | 0.6740145 | 18.34087 | 147929.086 | 95.67 |
| ^1B2g | 3 | 1.0799815 | 29.38779 | 237028.539 | 88.75 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4964448 | 13.50895 | 108957.041 | 98.76 |
| ^3B2g | 2 | 0.6711459 | 18.26281 | 147299.499 | 98.60 |
| ^3B2g | 3 | 1.0676427 | 29.05204 | 234320.495 | 96.19 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5101760 | 13.88259 | 111970.683 | 95.96 |
| ^1B3g | 2 | 0.6740145 | 18.34087 | 147929.086 | 95.67 |
| ^1B3g | 3 | 1.0799815 | 29.38779 | 237028.539 | 88.75 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4964448 | 13.50895 | 108957.041 | 98.76 |
| ^3B3g | 2 | 0.6711459 | 18.26281 | 147299.499 | 98.60 |
| ^3B3g | 3 | 1.0676427 | 29.05204 | 234320.495 | 96.19 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5788902 | 15.75240 | 127051.721 | 96.06 |
| ^1Au | 2 | 0.5831856 | 15.86929 | 127994.450 | 96.20 |
| ^1Au | 3 | 1.1550702 | 31.43106 | 253508.600 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5692849 | 15.49103 | 124943.587 | 98.77 |
| ^3Au | 2 | 0.5843411 | 15.90073 | 128248.039 | 98.68 |
| ^3Au | 3 | 1.1018670 | 29.98333 | 241831.857 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1010656471
2 ^1Ag -198.0265813771
3 ^1Ag -197.8238228774
1 ^3Ag -198.1366195496
2 ^3Ag -198.1148659019
3 ^3Ag -197.8781424256
1 ^1B3u -198.3619665079
2 ^1B3u -197.9446317939
3 ^1B3u -197.8003253823
1 ^3B3u -198.3796036948
2 ^3B3u -198.0018405157
3 ^3B3u -197.8320412816
1 ^1B2u -198.3619665079
2 ^1B2u -197.9446317939
3 ^1B2u -197.8003253823
1 ^3B2u -198.3796036948
2 ^3B2u -198.0018405157
3 ^3B2u -197.8320412816
1 ^1B1g -198.1010647501
2 ^1B1g -198.1008063258
3 ^1B1g -197.7482764564
1 ^3B1g -198.1148616165
2 ^3B1g -198.1007345126
3 ^3B1g -197.7860296677
1 ^1B1u -198.2973929020
2 ^1B1u -198.2713740158
3 ^1B1u -197.8662862347
1 ^3B1u -198.3265583940
2 ^3B1u -198.3070110313
3 ^3B1u -197.8873240326
1 ^1B2g -198.3661136858
2 ^1B2g -198.2022751428
3 ^1B2g -197.7963081600
1 ^3B2g -198.3798448490
2 ^3B2g -198.2051437546
3 ^3B2g -197.8086469201
1 ^1B3g -198.3661136858
2 ^1B3g -198.2022751428
3 ^1B3g -197.7963081600
1 ^3B3g -198.3798448490
2 ^3B3g -198.2051437546
3 ^3B3g -197.8086469201
1 ^1Au -198.2973994210
2 ^1Au -198.2931040322
3 ^1Au -197.7212194773
1 ^3Au -198.3070047835
2 ^3Au -198.2919485936
3 ^3Au -197.7744226328
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 149109.564 37352.634
Date and time (Linux) : Thu Jan 23 06:23:37 2020
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 41 hours 25 minutes 13 seconds
Total wall time used in DALTON: 10 hours 22 minutes 34 seconds
Date and time (Linux) : Thu Jan 23 06:23:37 2020
Host name : nazare073.cluster
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