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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 20:01:32 2020
Host name : nazare013.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.00000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.640189 0.000000 1.000000 0.000000
IC 10.640189 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 47497.18 MHz ( 1.584335 cm-1)
@ Nuclear repulsion energy : 40.500000000000 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
-26.398767 -2.018553 -0.749297
Huckel EHT eigenvalues for symmetry : 2
-0.863517
Huckel EHT eigenvalues for symmetry : 3
-0.863517
Huckel EHT eigenvalues for symmetry : 5
-26.399299 -1.359688 -0.444796
Huckel EHT eigenvalues for symmetry : 6
-0.596483
Huckel EHT eigenvalues for symmetry : 7
-0.596483
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:01:33 2020
Host name : nazare013.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -198.279576827 3.68D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992975
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.616263362 8.33D-01 -3.37D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.988445
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.637911625 1.96D-01 -2.16D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994554
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.639767288 5.58D-02 -1.86D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992478
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.639909809 7.14D-03 -1.43D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992976
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.639912348 8.39D-04 -2.54D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992924
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.639912391 9.65D-05 -4.31D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992927
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.639912392 1.01D-05 -6.26D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992927
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.639912392 9.89D-07 -6.14D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.639912392127 9.89D-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 -26.38751337 -2.08250576 -0.90256983 0.46218321 0.61916261
1.35816070 1.88947380 2.03738338 2.68910995 4.12234176
4.87796772 5.05907172 5.17114029 5.25303059 6.98705999
10.88579253 11.03917275 11.79873572 11.80163751 14.64812046
14.85499918 15.21160007 15.56278126
2 B3u -0.94582749 0.53825077 1.60271217 2.07504549 4.21188802
4.28035880 5.11963625 5.77825128 11.30076960 11.61228943
14.39148958 14.83637714 15.07739673 16.30501228 31.42141182
33.86264662
3 B2u -0.94582749 0.53825077 1.60271217 2.07504549 4.21188802
4.28035880 5.11963625 5.77825128 11.30076960 11.61228943
14.39148958 14.83637714 15.07739673 16.30501228 31.42141182
33.86264662
4 B1g 1.35816070 4.12234176 5.17114029 11.03917275 11.79873572
14.85499918 15.21160007 31.14157924
5 B1u -26.38670211 -1.36893234 0.38189004 0.72859069 0.98542369
1.85378547 1.94050676 2.48240241 4.08347739 4.63970882
5.34569015 5.44110596 5.65872185 6.92354689 8.51600383
11.51152618 11.98930005 12.68045514 13.92997941 15.09563263
15.11834538 15.50518163
6 B2g -0.55481448 0.68099458 2.17182796 2.58914443 4.75472909
5.17815878 5.61396771 7.15268116 12.54512127 13.91712479
14.37693016 15.28871375 15.86295772 17.66898631 31.66318832
34.47450557
7 B3g -0.55481448 0.68099458 2.17182796 2.58914443 4.75472909
5.17815878 5.61396771 7.15268116 12.54512127 13.91712479
14.37693016 15.28871375 15.86295772 17.66898631 31.66318832
34.47450557
8 Au 1.85378547 5.34569015 5.65872185 11.98930005 13.92997941
15.09563263 15.70452669 31.46968638
E(LUMO) : 0.38189004 au (symmetry 5)
- E(HOMO) : -0.55481448 au (symmetry 6)
------------------------------------------
gap : 0.93670453 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.587 0.306
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.639912392127
@ Nuclear repulsion: 40.500000000000
@ Electronic energy: -239.139912392127
@ Final gradient norm: 0.000000989147
Date and time (Linux) : Wed Jan 22 20:01:33 2020
Host name : nazare013.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7084 -0.0089 0.0034 0.0872 -0.0146 0.0000 0.1791
2 F :s 0.0059 0.6165 0.2441 0.0663 -0.0288 0.0000 1.0129
3 F :s -0.0001 0.0070 -0.0254 -0.8690 0.2046 0.0000 -1.8642
4 F :s -0.0018 -0.0298 0.0304 0.0686 -0.0125 -0.0000 1.8628
5 F :s -0.0021 -0.0819 0.1834 3.0487 -0.3575 -0.0000 3.0535
6 F :pz -0.0085 -0.2228 0.6560 -0.1429 -0.1618 -0.0000 -0.1312
7 F :pz 0.0043 -0.0128 -0.0031 0.1242 0.4921 0.0000 -0.6316
8 F :pz 0.0047 0.0469 -0.0138 -0.6037 -2.3504 0.0000 2.8644
9 F :pz 0.0019 0.0439 -0.0577 0.2429 1.5132 0.0000 -0.8783
10 F :dxx -0.0006 0.0004 0.0012 -0.0314 0.0045 -0.0046 -0.0635
11 F :dyy -0.0006 0.0004 0.0012 -0.0314 0.0045 0.0046 -0.0635
12 F :dzz -0.0001 0.0032 -0.0033 -0.0325 0.0077 0.0000 -0.0528
13 F :dxx 0.0009 -0.0035 0.0015 -0.0585 0.0070 -0.0258 -0.1410
14 F :dyy 0.0009 -0.0035 0.0015 -0.0585 0.0070 0.0258 -0.1410
15 F :dzz -0.0010 0.0097 -0.0137 -0.0669 0.0457 -0.0000 -0.1471
16 F :dxx -0.0000 0.0006 -0.0102 -0.5748 0.1542 -0.3224 -1.2029
17 F :dyy -0.0000 0.0006 -0.0102 -0.5748 0.1542 0.3224 -1.2029
18 F :dzz 0.0002 0.0114 -0.0287 -0.5781 0.1175 0.0000 -0.7730
19 F :fxxz -0.0001 0.0004 -0.0005 0.0035 0.0125 0.0008 -0.0123
20 F :fyyz -0.0001 0.0004 -0.0005 0.0035 0.0125 -0.0008 -0.0123
21 F :fzzz -0.0001 -0.0011 0.0014 0.0033 0.0100 -0.0000 -0.0114
22 F :fxxz -0.0001 -0.0016 -0.0030 0.0579 0.2503 0.0031 -0.3061
23 F :fyyz -0.0001 -0.0016 -0.0030 0.0579 0.2503 -0.0031 -0.3061
24 F :fzzz -0.0002 -0.0064 0.0026 0.0634 0.2461 -0.0000 -0.3138
25 F :g500 -0.0001 0.0003 -0.0001 -0.0104 0.0016 0.0065 -0.0193
26 F :g500 -0.0003 0.0006 -0.0002 -0.0207 0.0033 0.0000 -0.0385
27 F :g500 -0.0001 0.0002 -0.0001 -0.0213 0.0063 0.0066 -0.0504
28 F :g500 -0.0001 0.0003 -0.0001 -0.0104 0.0016 -0.0065 -0.0193
29 F :g500 -0.0001 0.0002 -0.0001 -0.0213 0.0063 -0.0066 -0.0504
30 F :g500 0.0001 0.0007 -0.0006 -0.0105 0.0020 0.0000 -0.0217
Orbital 8 9 10 11 12 13
1 F :s 0.1442 -0.0414 0.0000 -0.2003 -0.3548 -0.0000
2 F :s 0.8715 -0.2478 0.0000 -0.6367 -0.6584 -0.0000
3 F :s -1.3334 0.5934 0.0000 2.6528 5.0258 0.0000
4 F :s 1.7918 -2.2648 -0.0000 -3.9519 -8.7003 -0.0000
5 F :s 1.8040 0.2883 -0.0000 -1.7493 -2.3098 -0.0000
6 F :pz 0.4553 0.2786 -0.0000 0.3530 -0.1198 -0.0000
7 F :pz 1.0533 1.7196 0.0000 0.2929 0.0594 -0.0000
8 F :pz -4.9150 -5.9773 0.0000 -2.7302 0.6436 0.0000
9 F :pz 0.8873 0.0989 0.0000 0.4974 -0.1728 -0.0000
10 F :dxx -0.0440 0.0185 0.0114 0.0455 0.1704 0.0722
11 F :dyy -0.0440 0.0185 -0.0114 0.0455 0.1704 -0.0722
12 F :dzz -0.0500 0.0026 -0.0000 0.1490 0.1155 0.0000
13 F :dxx -0.0892 0.0097 -0.0013 0.1690 0.3757 0.0175
14 F :dyy -0.0892 0.0097 0.0013 0.1690 0.3757 -0.0175
15 F :dzz -0.0888 0.1313 -0.0000 0.3325 0.3967 -0.0000
16 F :dxx -0.5653 -0.1429 -0.1036 0.9772 1.1417 -0.2121
17 F :dyy -0.5653 -0.1429 0.1036 0.9772 1.1417 0.2121
18 F :dzz -0.9731 0.9138 0.0000 0.4287 1.5653 0.0000
19 F :fxxz 0.0249 0.0166 0.0260 0.0298 -0.0184 -0.0082
20 F :fyyz 0.0249 0.0166 -0.0260 0.0298 -0.0184 0.0082
21 F :fzzz 0.0216 0.0222 0.0000 0.0153 -0.0123 -0.0000
22 F :fxxz 0.5115 0.7254 -0.3139 0.3760 -0.0519 0.0639
23 F :fyyz 0.5115 0.7254 0.3139 0.3760 -0.0519 -0.0639
24 F :fzzz 0.5308 0.7050 -0.0000 0.3121 -0.1207 -0.0000
25 F :g500 -0.0179 0.0138 0.0094 0.0084 0.0657 0.0465
26 F :g500 -0.0357 0.0276 0.0000 0.0168 0.1315 0.0000
27 F :g500 -0.0249 -0.0009 0.0091 0.0941 0.0937 0.0561
28 F :g500 -0.0179 0.0138 -0.0094 0.0084 0.0657 -0.0465
29 F :g500 -0.0249 -0.0009 -0.0091 0.0941 0.0937 -0.0561
30 F :g500 -0.0136 -0.0123 0.0000 0.0658 0.0330 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6709 0.2907 0.1742 -0.7072 -0.0000 0.3042 0.5554
2 F :px -0.0024 -0.4900 -0.0706 -1.6175 0.0000 -0.1777 -1.2650
3 F :px -0.0018 2.3289 0.3883 6.9205 0.0000 1.0749 6.8055
4 F :px -0.0497 -1.0411 -0.1189 -0.6600 0.0000 -0.1932 -0.6520
5 F :dxz -0.0042 -0.0026 0.0113 0.0032 0.0000 0.0825 -0.0320
6 F :dxz -0.0091 -0.0071 0.0657 0.0049 -0.0000 0.0344 -0.0412
7 F :dxz -0.0171 -0.0153 0.6529 0.0984 0.0000 -0.3592 0.1196
8 F :fxxx -0.0002 -0.0127 -0.0002 -0.0323 0.0137 -0.0189 -0.0702
9 F :fxyy -0.0002 -0.0127 -0.0002 -0.0323 -0.0410 -0.0189 -0.0702
10 F :fxzz 0.0018 -0.0102 -0.0036 -0.0313 -0.0000 -0.0037 -0.0734
11 F :fxxx -0.0012 -0.2444 -0.0340 -0.7574 -0.1434 -0.1209 -1.0487
12 F :fxyy -0.0012 -0.2444 -0.0340 -0.7574 0.4301 -0.1209 -1.0487
13 F :fxzz 0.0047 -0.2422 -0.0185 -0.7632 -0.0000 -0.4331 -0.9213
14 F :g500 -0.0004 0.0007 -0.0139 0.0008 0.0029 0.0603 -0.0169
15 F :g500 -0.0004 0.0007 -0.0139 0.0008 -0.0086 0.0603 -0.0169
16 F :g500 -0.0014 -0.0010 -0.0108 -0.0007 0.0000 0.0511 -0.0207
Orbital 8 9 10 11
1 F :px 0.0047 -0.0000 -0.8507 5.2262
2 F :px 0.1785 0.0000 0.3443 -2.4939
3 F :px -0.4648 0.0000 1.3912 -5.6318
4 F :px -0.0116 0.0000 0.1275 -1.0748
5 F :dxz -0.1281 0.0000 0.0163 -0.0043
6 F :dxz 0.0299 -0.0000 0.1801 -0.0516
7 F :dxz 0.4571 -0.0000 -0.1082 -0.0192
8 F :fxxx -0.0048 -0.0009 -0.0630 0.0202
9 F :fxyy -0.0048 0.0027 -0.0630 0.0202
10 F :fxzz 0.0369 0.0000 0.1285 0.1243
11 F :fxxx 0.1892 -0.0113 -0.1402 0.5584
12 F :fxyy 0.1892 0.0340 -0.1402 0.5584
13 F :fxzz -0.2892 -0.0000 -0.2053 0.5003
14 F :g500 -0.0778 -0.1395 0.1371 0.0260
15 F :g500 -0.0778 0.4186 0.1371 0.0260
16 F :g500 -0.1044 0.0000 -0.1846 -0.0085
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6709 0.2907 0.1742 -0.7072 -0.0000 0.3042 0.5554
2 F :py -0.0024 -0.4900 -0.0706 -1.6175 0.0000 -0.1777 -1.2650
3 F :py -0.0018 2.3289 0.3883 6.9205 0.0000 1.0749 6.8055
4 F :py -0.0497 -1.0411 -0.1189 -0.6600 -0.0000 -0.1932 -0.6520
5 F :dyz -0.0042 -0.0026 0.0113 0.0032 0.0000 0.0825 -0.0320
6 F :dyz -0.0091 -0.0071 0.0657 0.0049 -0.0000 0.0344 -0.0412
7 F :dyz -0.0171 -0.0153 0.6529 0.0984 0.0000 -0.3592 0.1196
8 F :fxxy -0.0002 -0.0127 -0.0002 -0.0323 -0.0410 -0.0189 -0.0702
9 F :fyyy -0.0002 -0.0127 -0.0002 -0.0323 0.0137 -0.0189 -0.0702
10 F :fyzz 0.0018 -0.0102 -0.0036 -0.0313 -0.0000 -0.0037 -0.0734
11 F :fxxy -0.0012 -0.2444 -0.0340 -0.7574 0.4301 -0.1209 -1.0487
12 F :fyyy -0.0012 -0.2444 -0.0340 -0.7574 -0.1434 -0.1209 -1.0487
13 F :fyzz 0.0047 -0.2422 -0.0185 -0.7632 -0.0000 -0.4331 -0.9213
14 F :g500 -0.0004 0.0007 -0.0139 0.0008 -0.0086 0.0603 -0.0169
15 F :g500 -0.0004 0.0007 -0.0139 0.0008 0.0029 0.0603 -0.0169
16 F :g500 -0.0014 -0.0010 -0.0108 -0.0007 0.0000 0.0511 -0.0207
Orbital 8 9 10 11
1 F :py 0.0047 -0.0000 -0.8507 5.2262
2 F :py 0.1785 0.0000 0.3443 -2.4939
3 F :py -0.4648 0.0000 1.3912 -5.6318
4 F :py -0.0116 0.0000 0.1275 -1.0748
5 F :dyz -0.1281 0.0000 0.0163 -0.0043
6 F :dyz 0.0299 -0.0000 0.1801 -0.0516
7 F :dyz 0.4571 -0.0000 -0.1082 -0.0192
8 F :fxxy -0.0048 0.0027 -0.0630 0.0202
9 F :fyyy -0.0048 -0.0009 -0.0630 0.0202
10 F :fyzz 0.0369 0.0000 0.1285 0.1243
11 F :fxxy 0.1892 0.0340 -0.1402 0.5584
12 F :fyyy 0.1892 -0.0113 -0.1402 0.5584
13 F :fyzz -0.2892 -0.0000 -0.2053 0.5003
14 F :g500 -0.0778 0.4186 0.1371 0.0260
15 F :g500 -0.0778 -0.1395 0.1371 0.0260
16 F :g500 -0.1044 0.0000 -0.1846 -0.0085
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0091 -0.0227 0.1445 -0.0086 0.0000 -0.1790 -0.0408
2 F :dxy 0.0516 0.0026 0.0350 -0.1864 -0.0000 3.9346 0.8039
3 F :dxy 0.6448 0.2071 -0.4242 0.0205 -0.0000 0.1031 -0.0113
4 F :fxyz -0.0015 -0.0520 -0.0164 -0.0714 0.0000 -0.1592 0.7986
5 F :fxyz -0.0062 0.6279 0.1279 0.1097 -0.0000 0.0581 -0.3132
6 F :g500 -0.0130 -0.0188 0.0930 -0.0553 -0.2032 -0.5026 -0.1094
7 F :g500 -0.0130 -0.0188 0.0930 -0.0553 0.2032 -0.5026 -0.1094
8 F :g500 -0.0131 -0.0183 0.1122 0.4400 0.0000 -0.4700 -0.0634
Orbital 8
1 F :dxy -3.7814
2 F :dxy 15.3105
3 F :dxy -0.4244
5 F :fxyz 0.0111
6 F :g500 -1.6342
7 F :g500 -1.6342
8 F :g500 -1.6356
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7085 -0.0036 0.0061 0.0355 -0.0986 -0.0000 0.0900
2 F :s 0.0061 0.6824 -0.2734 0.3392 -0.0984 -0.0000 0.4382
3 F :s 0.0003 0.0053 0.1954 -0.0832 1.4868 0.0000 0.0618
4 F :s -0.0020 0.0173 -0.4394 -0.7626 1.2863 0.0000 -3.1425
5 F :s -0.0023 0.0485 -4.0058 -0.2265 -15.2693 -0.0000 -2.7062
6 F :pz -0.0086 0.2048 0.2472 -0.7662 -0.1394 -0.0000 0.7317
7 F :pz 0.0053 -0.0020 0.0027 -0.0158 0.0146 -0.0000 -0.3189
8 F :pz 0.0029 -0.0365 0.5471 0.5318 0.3449 0.0000 4.0867
9 F :pz 0.0020 -0.0298 2.3627 1.0708 4.2602 0.0000 1.7062
10 F :dxx -0.0005 0.0024 0.0006 -0.0041 0.0422 -0.0016 -0.0097
11 F :dyy -0.0005 0.0024 0.0006 -0.0041 0.0422 0.0016 -0.0097
12 F :dzz -0.0002 0.0001 -0.0131 -0.0269 0.0302 0.0000 -0.0802
13 F :dxx 0.0008 0.0005 -0.0010 -0.0150 0.0996 -0.0405 -0.0457
14 F :dyy 0.0008 0.0005 -0.0010 -0.0150 0.0996 0.0405 -0.0457
15 F :dzz -0.0004 -0.0023 0.0788 0.0499 0.1450 0.0000 0.2492
16 F :dxx 0.0002 0.0061 0.1655 -0.0699 1.3294 -0.4513 -0.0280
17 F :dyy 0.0002 0.0061 0.1655 -0.0699 1.3294 0.4513 -0.0280
18 F :dzz 0.0004 -0.0014 -0.2818 -0.6507 0.9779 0.0000 -2.3110
22 F :fxxz -0.0000 0.0015 -0.0036 -0.0070 -0.0177 0.0029 -0.1427
23 F :fyyz -0.0000 0.0015 -0.0036 -0.0070 -0.0177 -0.0029 -0.1427
24 F :fzzz 0.0000 0.0024 0.0667 0.0739 0.0427 -0.0000 0.1554
25 F :g500 -0.0001 0.0004 0.0027 0.0001 0.0162 0.0095 0.0038
26 F :g500 -0.0002 0.0008 0.0055 0.0002 0.0325 0.0000 0.0077
27 F :g500 -0.0001 0.0006 -0.0026 -0.0084 0.0268 0.0074 -0.0239
28 F :g500 -0.0001 0.0004 0.0027 0.0001 0.0162 -0.0095 0.0038
29 F :g500 -0.0001 0.0006 -0.0026 -0.0084 0.0268 -0.0074 -0.0239
30 F :g500 -0.0000 0.0001 -0.0112 -0.0156 0.0065 0.0000 -0.0545
Orbital 8 9 10 11 12
1 F :s 0.2204 0.0882 -0.0019 0.0000 -0.3909
2 F :s 1.2993 0.3662 0.0292 0.0000 -0.8426
3 F :s -3.1604 0.6169 -2.2202 -0.0000 6.9863
4 F :s 2.0484 -10.2618 2.8620 -0.0000 -10.1780
5 F :s 15.0820 -4.0707 5.2450 0.0000 -10.8767
6 F :pz -0.0405 -0.0368 0.5438 0.0000 0.1333
7 F :pz 0.0428 -6.1552 -2.8473 -0.0000 -0.0676
8 F :pz -1.4057 31.5302 9.5460 0.0000 1.7636
9 F :pz -3.3351 1.6347 -1.7675 -0.0000 1.8787
10 F :dxx -0.0842 0.0009 -0.0214 -0.0801 0.1701
11 F :dyy -0.0842 0.0009 -0.0214 0.0801 0.1701
12 F :dzz -0.0543 -0.1311 0.0381 -0.0000 0.1805
13 F :dxx -0.2260 -0.0841 -0.0811 -0.0048 0.5259
14 F :dyy -0.2260 -0.0841 -0.0811 0.0048 0.5259
15 F :dzz -0.2932 0.6874 -0.4857 0.0000 0.5802
16 F :dxx -2.3326 -0.2779 -1.1696 0.2838 2.4868
17 F :dyy -2.3326 -0.2779 -1.1696 -0.2838 2.4868
18 F :dzz -1.2031 -5.6682 -0.6669 -0.0000 1.7159
19 F :fxxz 0.0020 -0.0458 -0.0507 -0.0028 -0.0141
20 F :fyyz 0.0020 -0.0458 -0.0507 0.0028 -0.0141
21 F :fzzz 0.0065 -0.0543 -0.0286 -0.0000 -0.0144
22 F :fxxz 0.0745 -2.3348 -1.0325 0.0590 -0.1645
23 F :fyyz 0.0745 -2.3348 -1.0325 -0.0590 -0.1645
24 F :fzzz -0.0535 -1.8559 -1.6384 -0.0000 -0.0545
25 F :g500 -0.0332 0.0136 -0.0243 -0.0517 0.0662
26 F :g500 -0.0664 0.0271 -0.0485 -0.0000 0.1324
27 F :g500 -0.0549 -0.0261 0.0014 -0.0448 0.1336
28 F :g500 -0.0332 0.0136 -0.0243 0.0517 0.0662
29 F :g500 -0.0549 -0.0261 0.0014 0.0448 0.1336
30 F :g500 -0.0133 -0.1125 0.0491 -0.0000 0.0639
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7682 -0.3170 -0.5958 -0.2090 0.0000 -0.4691 0.4590
2 F :px -0.0020 0.5679 -1.3399 -1.7663 -0.0000 1.1956 -1.5329
3 F :px 0.0060 -2.6363 5.7219 7.2698 0.0000 -6.2928 6.9502
4 F :px 0.0675 1.9580 -1.3514 -0.2363 -0.0000 1.0914 -0.2036
5 F :dxz 0.0006 0.0007 0.0074 0.0059 0.0000 0.0571 0.1050
6 F :dxz 0.0019 0.0092 0.0248 -0.0559 -0.0000 0.1206 0.1192
7 F :dxz 0.0007 -0.0604 0.8621 -1.7618 -0.0000 -0.7641 -1.8426
8 F :fxxx 0.0003 0.0122 -0.0272 -0.0167 0.0135 0.0684 -0.0286
9 F :fxyy 0.0003 0.0122 -0.0272 -0.0167 -0.0406 0.0684 -0.0286
10 F :fxzz 0.0004 0.0113 -0.0202 -0.0335 -0.0000 0.0476 -0.0720
11 F :fxxx 0.0011 0.2683 -0.6166 -0.7367 -0.1589 0.9205 -0.9254
12 F :fxyy 0.0011 0.2683 -0.6166 -0.7367 0.4768 0.9205 -0.9254
13 F :fxzz 0.0014 0.2844 -0.7047 -0.6204 -0.0000 1.1880 -0.2698
14 F :g500 -0.0001 0.0019 -0.0119 0.0248 -0.0014 0.0407 0.0759
15 F :g500 -0.0001 0.0019 -0.0119 0.0248 0.0041 0.0407 0.0759
16 F :g500 0.0002 -0.0012 0.0006 0.0112 0.0000 0.0127 0.0375
Orbital 8 9 10 11
1 F :px 0.0724 0.0000 -1.4437 5.0661
2 F :px 0.5122 -0.0000 0.8280 -2.2365
3 F :px -2.3151 -0.0000 0.9851 -6.0196
4 F :px -0.2143 0.0000 0.0539 -0.9461
5 F :dxz 0.1489 0.0000 -0.0640 -0.0749
6 F :dxz -0.1171 -0.0000 2.4305 0.8675
7 F :dxz 1.5319 -0.0000 0.8196 0.0748
8 F :fxxx -0.0184 0.0120 -0.0271 0.0337
9 F :fxyy -0.0184 -0.0361 -0.0271 0.0337
10 F :fxzz 0.0519 0.0000 -0.0133 0.0246
11 F :fxxx 0.2853 0.0074 -0.0894 0.5884
12 F :fxyy 0.2853 -0.0223 -0.0894 0.5884
13 F :fxzz -0.8888 0.0000 -0.5565 0.5832
14 F :g500 0.0808 -0.1496 -0.4267 -0.1409
15 F :g500 0.0808 0.4489 -0.4267 -0.1409
16 F :g500 0.0785 0.0000 -0.0823 -0.0642
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7682 -0.3170 -0.5958 -0.2090 0.0000 -0.4691 0.4590
2 F :py -0.0020 0.5679 -1.3399 -1.7663 -0.0000 1.1956 -1.5329
3 F :py 0.0060 -2.6363 5.7219 7.2698 0.0000 -6.2928 6.9502
4 F :py 0.0675 1.9580 -1.3514 -0.2363 -0.0000 1.0914 -0.2036
5 F :dyz 0.0006 0.0007 0.0074 0.0059 0.0000 0.0571 0.1050
6 F :dyz 0.0019 0.0092 0.0248 -0.0559 -0.0000 0.1206 0.1192
7 F :dyz 0.0007 -0.0604 0.8621 -1.7618 -0.0000 -0.7641 -1.8426
8 F :fxxy 0.0003 0.0122 -0.0272 -0.0167 -0.0406 0.0684 -0.0286
9 F :fyyy 0.0003 0.0122 -0.0272 -0.0167 0.0135 0.0684 -0.0286
10 F :fyzz 0.0004 0.0113 -0.0202 -0.0335 -0.0000 0.0476 -0.0720
11 F :fxxy 0.0011 0.2683 -0.6166 -0.7367 0.4768 0.9205 -0.9254
12 F :fyyy 0.0011 0.2683 -0.6166 -0.7367 -0.1589 0.9205 -0.9254
13 F :fyzz 0.0014 0.2844 -0.7047 -0.6204 -0.0000 1.1880 -0.2698
14 F :g500 -0.0001 0.0019 -0.0119 0.0248 0.0041 0.0407 0.0759
15 F :g500 -0.0001 0.0019 -0.0119 0.0248 -0.0014 0.0407 0.0759
16 F :g500 0.0002 -0.0012 0.0006 0.0112 0.0000 0.0127 0.0375
Orbital 8 9 10 11
1 F :py 0.0724 0.0000 -1.4437 5.0661
2 F :py 0.5122 -0.0000 0.8280 -2.2365
3 F :py -2.3151 -0.0000 0.9851 -6.0196
4 F :py -0.2143 0.0000 0.0539 -0.9461
5 F :dyz 0.1489 0.0000 -0.0640 -0.0749
6 F :dyz -0.1171 -0.0000 2.4305 0.8675
7 F :dyz 1.5319 -0.0000 0.8196 0.0748
8 F :fxxy -0.0184 -0.0361 -0.0271 0.0337
9 F :fyyy -0.0184 0.0120 -0.0271 0.0337
10 F :fyzz 0.0519 0.0000 -0.0133 0.0246
11 F :fxxy 0.2853 -0.0223 -0.0894 0.5884
12 F :fyyy 0.2853 0.0074 -0.0894 0.5884
13 F :fyzz -0.8888 0.0000 -0.5565 0.5832
14 F :g500 0.0808 0.4489 -0.4267 -0.1409
15 F :g500 0.0808 -0.1496 -0.4267 -0.1409
16 F :g500 0.0785 0.0000 -0.0823 -0.0642
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0033 -0.1602 0.0276 0.0000 0.0385 -0.2084 0.0271
2 F :dxy 0.0811 -0.0096 -0.0005 -0.0000 -1.1566 3.9632 -0.3183
3 F :dxy 0.9027 0.5676 -0.4789 -0.0000 -0.1643 0.1203 0.2066
4 F :fxyz 0.0019 -0.0056 -0.0736 0.0000 0.2113 0.1188 0.8124
5 F :fxyz -0.0058 0.1180 0.9962 -0.0000 0.1766 0.0198 -0.6441
6 F :g500 -0.0190 -0.1033 0.0188 -0.2050 0.2244 -0.4770 0.0038
7 F :g500 -0.0190 -0.1033 0.0188 0.2050 0.2244 -0.4770 0.0038
8 F :g500 -0.0149 -0.0896 0.0278 0.0000 -0.3415 -0.6597 0.2547
Orbital 8
1 F :dxy -3.7972
2 F :dxy 15.3517
3 F :dxy -0.4892
5 F :fxyz -0.0108
6 F :g500 -1.6345
7 F :g500 -1.6345
8 F :g500 -1.6275
Total CPU time used in SIRIUS : 0.64 seconds
Total wall time used in SIRIUS : 0.32 seconds
Date and time (Linux) : Wed Jan 22 20:01:33 2020
Host name : nazare013.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -199.2514462164907343
Iter. 1: Coupled cluster CC2 energy : -199.2514141204720488
Iter. 2: Coupled cluster CC2 energy : -199.2545497116581998
Iter. 3: Coupled cluster CC2 energy : -199.2548229141722516
Iter. 4: Coupled cluster CC2 energy : -199.2547523593455878
Iter. 5: Coupled cluster CC2 energy : -199.2547527431617027
Iter. 6: Coupled cluster CC2 energy : -199.2547545106640996
Iter. 7: Coupled cluster CC2 energy : -199.2547545986036255
Iter. 8: Coupled cluster CC2 energy : -199.2547545748567472
Iter. 9: Coupled cluster CC2 energy : -199.2547545772055742
CC2 energy converged to within 0.10D-07 is -199.254754577206
Final 2-norm of the CC vector function: 2.96595726D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6399123921
Total MP2 energy: -199.2514462165
Total CC2 energy: -199.2547545772
+--------------------------------------------+
! 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 0.8379495772 22.8017678935
2 0.8921648209 24.2770397214
3 0.9838308449 26.7713991193
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.416805000016780
@@ 1 2 -198.362589756258018
@@ 1 3 -198.270923732264038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7668 %
Double Excitation Contribution : 3.2332 %
||T1||/||T2|| : 5.4708
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 | | -0.689788 |
| 7 7 | 1 1 | 183 | | 0.689788 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.037279 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.037279 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.042531 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.042531 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.042197 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.042197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196740
Printed all double excitations greater than 0.035962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9223 %
Double Excitation Contribution : 4.0777 %
||T1||/||T2|| : 4.8501
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 | | 0.667395 |
| 7 7 | 1 1 | 183 | | 0.667395 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.043137 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.071047 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.043137 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | -0.046887 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.046887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195880
Printed all double excitations greater than 0.040387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6292 %
Double Excitation Contribution : 3.3708 %
||T1||/||T2|| : 5.3542
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 | | 0.938942 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.036805 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.047975 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.047975 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | -0.054172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.196600
Printed all double excitations greater than 0.036719
--------------------------
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 0.7985830122 21.7305491698
2 0.8234182473 22.4063502928
3 0.9465308849 25.7564155769
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.456171564957913
@@ 1 2 -198.431336329906316
@@ 1 3 -198.308223692257769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9960 %
Double Excitation Contribution (+/-): 0.4516 % / 0.5524 %
||T1||/||T2|| : 9.9300
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 | | 0.669341 |
| 7 7 | 1 1 | 183 | | 0.669341 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.029319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8176 %
Double Excitation Contribution (+/-): 0.3752 % / 0.8072 %
||T1||/||T2|| : 9.1417
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 | | 0.690992 |
| 7 7 | 1 1 | 183 | | -0.690992 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.034606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8095 %
Double Excitation Contribution (+/-): 0.4138 % / 0.7767 %
||T1||/||T2|| : 9.1103
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 | | 0.957278 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.024500 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.024500 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | 0.031205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021822
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4800485574 13.0627857341
2 0.7137199681 19.4213082697
3 0.9488775279 25.8202709790
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.774706019834071
@@ 2 2 -198.541034609128303
@@ 2 3 -198.305877049339472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0645 %
Double Excitation Contribution : 2.9355 %
||T1||/||T2|| : 5.7503
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 | | 0.876601 |
| 5 6 | 2 1 | 112 | | -0.434759 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.053120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.034266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4353 %
Double Excitation Contribution : 3.5647 %
||T1||/||T2|| : 5.2013
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 | | 0.417645 |
| 5 6 | 2 1 | 112 | | 0.877098 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.055992 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.047517 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.039328 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.050961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9578 %
Double Excitation Contribution : 5.0422 %
||T1||/||T2|| : 4.3396
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 | | 0.959103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.053135 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.051494 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.055669 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.088156 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.045984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044910
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4287160145 11.6659561873
2 0.6893871894 18.7591796804
3 0.9270161379 25.2253922965
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.826038562713165
@@ 2 2 -198.565367387799000
@@ 2 3 -198.327738439333956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0669 %
Double Excitation Contribution (+/-): 0.2909 % / 0.6423 %
||T1||/||T2|| : 10.3037
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 | | 0.835908 |
| 5 6 | 2 1 | 112 | | -0.523128 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.025293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7269 %
Double Excitation Contribution (+/-): 0.4109 % / 0.8621 %
||T1||/||T2|| : 8.8063
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 | | 0.506339 |
| 5 6 | 2 1 | 112 | | 0.837632 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.024868 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.025031 |
| 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.024129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2837 %
Double Excitation Contribution (+/-): 0.5770 % / 1.1393 %
||T1||/||T2|| : 7.5673
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 | | 0.950679 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | 0.040296 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.026342 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.043190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.198276
Printed all double excitations greater than 0.026202
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4800485574 13.0627857341
2 0.7137199681 19.4213082697
3 0.9488775279 25.8202709790
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.774706019834071
@@ 3 2 -198.541034609128303
@@ 3 3 -198.305877049339472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0645 %
Double Excitation Contribution : 2.9355 %
||T1||/||T2|| : 5.7503
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 | | 0.876601 |
| 5 7 | 2 1 | 120 | | -0.434759 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.053120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.034266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4353 %
Double Excitation Contribution : 3.5647 %
||T1||/||T2|| : 5.2013
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 | | 0.417645 |
| 5 7 | 2 1 | 120 | | 0.877098 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.047517 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.055992 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.039328 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.050961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9578 %
Double Excitation Contribution : 5.0422 %
||T1||/||T2|| : 4.3396
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 | | 0.959103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.053135 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.051494 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.045984 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.055669 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.088156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044910
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4287160145 11.6659561873
2 0.6893871894 18.7591796804
3 0.9270161379 25.2253922965
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.826038562713165
@@ 3 2 -198.565367387799000
@@ 3 3 -198.327738439333928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0669 %
Double Excitation Contribution (+/-): 0.2909 % / 0.6423 %
||T1||/||T2|| : 10.3037
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 | | 0.835908 |
| 5 7 | 2 1 | 120 | | -0.523128 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.025293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7269 %
Double Excitation Contribution (+/-): 0.4109 % / 0.8621 %
||T1||/||T2|| : 8.8063
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 | | 0.506339 |
| 5 7 | 2 1 | 120 | | 0.837632 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.025031 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.024868 |
| 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.024129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2837 %
Double Excitation Contribution (+/-): 0.5770 % / 1.1393 %
||T1||/||T2|| : 7.5673
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 | | 0.950679 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | 0.040296 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.026342 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.043190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.198276
Printed all double excitations greater than 0.026202
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8378894072 22.8001305840
2 0.8379498781 22.8017760818
3 1.0358762183 28.1876257694
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.416865170032395
@@ 4 2 -198.416804699102045
@@ 4 3 -198.218878358933466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5203 %
Double Excitation Contribution : 3.4797 %
||T1||/||T2|| : 5.2667
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 | | -0.687835 |
| 7 6 | 1 1 | 71 | | 0.688241 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.038615 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.038614 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.038590 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.038589 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.041958 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.041933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196490
Printed all double excitations greater than 0.037308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3319 %
Double Excitation Contribution : 3.6681 %
||T1||/||T2|| : 5.1246
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 | | 0.688104 |
| 7 6 | 1 1 | 71 | | 0.688368 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.043988 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.040885 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.040870 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.043973 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.042114 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.042097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196298
Printed all double excitations greater than 0.038305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9548 %
Double Excitation Contribution : 5.0452 %
||T1||/||T2|| : 4.3383
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 | | 0.684367 |
| 3 2 | 1 1 | 25 | | 0.684419 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | -0.064215 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | -0.064210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044923
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8234189604 22.4063696983
2 0.8384044977 22.8141469104
3 1.0283900554 27.9839169159
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.431335616765836
@@ 4 2 -198.416350079501768
@@ 4 3 -198.226364521779374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8176 %
Double Excitation Contribution (+/-): 0.3752 % / 0.8072 %
||T1||/||T2|| : 9.1418
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 | | 0.690994 |
| 7 6 | 1 1 | 71 | | 0.690990 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005069 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004867 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.006911 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004769 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005069 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.006911 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004769 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004867 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.004920 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.004920 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.006434 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007567 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.006420 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.006434 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.007567 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.006420 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.004755 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005882 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.009909 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.004936 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.006006 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008419 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011169 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007443 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.008898 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.006237 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.007199 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.018076 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008537 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.015524 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008964 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007704 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.016525 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.009213 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007876 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013198 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.014384 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008078 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007059 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007443 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.008899 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.006237 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.007199 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.016525 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007876 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.009213 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013198 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.014384 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.008078 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007059 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.018076 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008537 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.015524 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008964 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007704 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.004755 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005882 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.009909 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.008419 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.011169 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004936 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.006006 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.007753 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.007053 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.019844 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.020608 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005700 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006647 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.011510 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.009004 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008040 |
| 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | 0.006561 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.008158 |
| 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | 0.004691 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.011510 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.009004 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008040 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.008158 |
| 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004691 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.009519 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007707 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006883 |
| 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | 0.006561 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (+) 70083 | -0.004732 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.007092 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (+) 70084 | 0.005431 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.007930 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.007628 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (+) 67113 | -0.004732 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.007092 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (+) 67114 | 0.005431 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.007930 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.007753 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.007053 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.019844 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.020608 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005700 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006647 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007628 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.009519 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.007707 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.004350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7046 %
Double Excitation Contribution (+/-): 0.4024 % / 0.8930 %
||T1||/||T2|| : 8.7290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.695938 |
| 7 6 | 1 1 | 71 | | 0.695939 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.005138 |
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | 0.005178 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | -0.004857 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | -0.007094 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004857 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005138 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.007094 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004857 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004857 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.005178 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.005079 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.005079 |
| 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.007714 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007879 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.006982 |
| 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | 0.007714 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.007879 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | -0.006982 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.004826 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005977 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.010073 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.005013 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.006099 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008579 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011377 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007577 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009056 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.006330 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.007301 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.021103 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008752 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.016130 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.009260 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007831 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.017960 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.009963 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007681 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013786 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.014804 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008269 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007112 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | 0.007577 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | -0.009056 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.006330 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007301 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.017960 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.007681 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.009963 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013786 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.014804 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | 0.008269 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | -0.007112 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.021103 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.008752 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.016130 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.009260 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | -0.007831 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | -0.004826 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | 0.005977 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | -0.010073 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | 0.008579 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | -0.011377 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.005013 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006099 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.008060 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.007378 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.020466 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.021230 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005815 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006781 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.012074 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.009294 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008233 |
| 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | -0.006737 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.009995 |
| 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | -0.004830 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.012074 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.009294 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | -0.008233 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.009995 |
| 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004830 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.010109 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007806 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006754 |
| 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | 0.006737 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (+) 70083 | 0.004856 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | -0.007262 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (+) 70084 | -0.005581 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.008131 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | -0.007804 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (+) 67113 | -0.004856 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.007262 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (+) 67114 | 0.005581 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.008131 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.008060 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.007378 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.020465 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.021230 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | -0.005815 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006781 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007805 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.010109 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.007806 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | -0.006754 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.004583 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | 0.004653 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.004583 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.004652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.004553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1627 %
Double Excitation Contribution (+/-): 0.6142 % / 1.2232 %
||T1||/||T2|| : 7.3093
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 | | 0.690683 |
| 3 2 | 1 1 | 25 | | 0.690692 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | 0.030726 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | 0.030725 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | 0.032644 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | 0.032643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027110
*******************************************************************************
--------------------------
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 0.6782940467 18.4573199123
2 0.6965556636 18.9542437852
3 0.8924245123 24.2841062826
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.576460530496234
@@ 5 2 -198.558198913627791
@@ 5 3 -198.362330064904086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4483 %
Double Excitation Contribution : 3.5517 %
||T1||/||T2|| : 5.2111
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 | | 0.692297 |
| 3 7 | 1 1 | 184 | | -0.692297 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.042902 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.042902 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.058161 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.038971 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.058161 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.038971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196416
Printed all double excitations greater than 0.037692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0469 %
Double Excitation Contribution : 3.9531 %
||T1||/||T2|| : 4.9291
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 | | 0.674969 |
| 3 7 | 1 1 | 184 | | 0.674969 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.045530 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.045530 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.057855 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.047121 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.047121 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.057855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.196007
Printed all double excitations greater than 0.039765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6283 %
Double Excitation Contribution : 3.3717 %
||T1||/||T2|| : 5.3534
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 | | 0.935524 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.073145 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.045737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.196599
Printed all double excitations greater than 0.036725
*******************************************************************************
--------------------------
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 0.6467712625 17.5995413186
2 0.6669877897 18.1496610094
3 0.7863789777 21.3984604980
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.607983314749674
@@ 5 2 -198.587766787486657
@@ 5 3 -198.468375599463627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9000 %
Double Excitation Contribution (+/-): 0.4264 % / 0.6735 %
||T1||/||T2|| : 9.4821
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 | | 0.694529 |
| 3 7 | 1 1 | 184 | | 0.694529 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 2 2 2 | 54 29 | (-) 5598 | -0.007068 |
| 5 1 1 1 | 13 2 3 2 | 69 29 | (-) 5613 | -0.007068 |
| 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 5795 | 0.008037 |
| 5 1 1 1 | 12 3 3 2 | 68 30 | (-) 5810 | 0.008037 |
| 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.007927 |
| 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.007927 |
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.020655 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.020655 |
| 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.006786 |
| 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.006786 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004937 |
| 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.005025 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004937 |
| 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.005025 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 16645 | -0.006458 |
| 3 2 7 2 | 13 3 1 1 | 196 84 | (-) 16630 | -0.007917 |
| 3 2 7 2 | 12 4 1 1 | 195 85 | (-) 16827 | -0.004757 |
| 2 3 6 3 | 13 3 1 1 | 181 99 | (+) 19585 | -0.007363 |
| 2 3 6 3 | 13 3 1 1 | 181 99 | (-) 19585 | -0.006458 |
| 3 3 7 3 | 13 3 1 1 | 196 99 | (-) 19600 | -0.007917 |
| 3 3 7 3 | 12 4 1 1 | 195 100 | (-) 19797 | -0.004757 |
| 1 5 5 5 | 25 2 1 2 | 139 141 | (-) 27859 | -0.006723 |
| 1 5 5 5 | 13 2 2 2 | 154 141 | (-) 27874 | -0.006723 |
| 5 6 1 6 | 2 1 3 1 | 58 168 | (-) 33124 | 0.004393 |
| 5 6 1 6 | 1 2 1 1 | 1 169 | (-) 33265 | 0.009435 |
| 5 6 1 6 | 2 2 1 1 | 2 169 | (-) 33266 | 0.004486 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.013223 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.016228 |
| 5 6 1 6 | 16 2 1 1 | 16 169 | (+) 33280 | -0.004998 |
| 5 6 1 6 | 16 2 1 1 | 16 169 | (-) 33280 | 0.008110 |
| 6 6 2 6 | 1 1 1 1 | 85 168 | (+) 33151 | -0.007927 |
| 6 6 2 6 | 1 1 1 1 | 85 168 | (-) 33151 | 0.010049 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.006694 |
| 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.007236 |
| 6 6 2 6 | 5 1 1 1 | 89 168 | (+) 33155 | 0.005236 |
| 6 6 2 6 | 5 1 1 1 | 89 168 | (-) 33155 | -0.006326 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | (-) 33178 | -0.004853 |
| 7 6 3 6 | 15 1 1 1 | 114 168 | (-) 33180 | 0.007837 |
| 7 6 3 6 | 12 2 1 1 | 111 169 | (+) 33375 | 0.007432 |
| 7 6 3 6 | 12 2 1 1 | 111 169 | (-) 33375 | 0.009064 |
| 7 6 3 6 | 11 3 1 1 | 110 170 | (-) 33572 | -0.010049 |
| 1 6 5 6 | 15 1 1 1 | 129 168 | (-) 33195 | 0.006583 |
| 1 6 5 6 | 12 2 1 1 | 126 169 | (-) 33390 | 0.008026 |
| 1 6 5 6 | 11 3 1 1 | 125 170 | (-) 33587 | -0.008662 |
| 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007843 |
| 2 6 6 6 | 4 1 1 1 | 172 168 | (-) 33238 | -0.005568 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.018990 |
| 5 7 1 7 | 15 1 2 1 | 43 183 | (-) 36079 | 0.004393 |
| 5 7 1 7 | 14 1 3 1 | 70 183 | (+) 36106 | -0.007927 |
| 5 7 1 7 | 14 1 3 1 | 70 183 | (-) 36106 | 0.010049 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.006694 |
| 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.007236 |
| 5 7 1 7 | 18 1 3 1 | 74 183 | (+) 36110 | 0.005236 |
| 5 7 1 7 | 18 1 3 1 | 74 183 | (-) 36110 | -0.006326 |
| 5 7 1 7 | 1 2 1 1 | 1 184 | (-) 36235 | 0.009435 |
| 5 7 1 7 | 2 2 1 1 | 2 184 | (-) 36236 | 0.004486 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (+) 36133 | 0.020459 |
| 6 7 2 7 | 15 1 1 1 | 99 183 | (+) 36135 | -0.006629 |
| 6 7 2 7 | 15 1 1 1 | 99 183 | (-) 36135 | 0.006583 |
| 6 7 2 7 | 12 2 1 1 | 96 184 | (+) 36330 | 0.007426 |
| 6 7 2 7 | 12 2 1 1 | 96 184 | (-) 36330 | 0.008026 |
| 6 7 2 7 | 11 3 1 1 | 95 185 | (+) 36527 | -0.004271 |
| 6 7 2 7 | 11 3 1 1 | 95 185 | (-) 36527 | -0.008662 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | (-) 36148 | -0.004853 |
| 7 7 3 7 | 15 1 1 1 | 114 183 | (-) 36150 | 0.007837 |
| 7 7 3 7 | 12 2 1 1 | 111 184 | (+) 36345 | 0.007432 |
| 7 7 3 7 | 12 2 1 1 | 111 184 | (-) 36345 | 0.009064 |
| 7 7 3 7 | 11 3 1 1 | 110 185 | (-) 36542 | -0.010049 |
| 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007843 |
| 1 7 5 7 | 16 1 2 1 | 157 183 | (-) 36193 | -0.005568 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.016228 |
| 3 7 7 7 | 1 1 1 1 | 184 183 | (-) 36220 | 0.008110 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.018990 |
| 6 1 1 2 | 1 1 2 1 | 16 46 | (+) 45592 | 0.004834 |
| 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.007408 |
| 6 1 1 2 | 1 2 2 1 | 16 47 | (+) 45738 | -0.005546 |
| 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.020329 |
| 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | -0.005629 |
| 6 6 1 5 | 2 2 3 2 | 32 97 | (-) 53054 | -0.004841 |
| 5 6 2 5 | 1 2 1 2 | 46 97 | (+) 53068 | 0.007462 |
| 5 6 2 5 | 3 2 1 2 | 48 97 | (-) 53070 | 0.004485 |
| 5 6 2 5 | 28 2 1 2 | 73 97 | (-) 53095 | -0.004485 |
| 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.004925 |
| 1 6 6 5 | 2 2 1 2 | 113 97 | (+) 53135 | -0.004781 |
| 1 6 6 5 | 3 2 1 2 | 114 97 | (-) 53136 | 0.004517 |
| 4 6 7 5 | 1 2 1 2 | 139 97 | (-) 53161 | -0.004517 |
| 7 1 1 3 | 1 1 2 1 | 16 54 | (+) 68076 | 0.004834 |
| 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.007408 |
| 7 1 1 3 | 1 2 2 1 | 16 55 | (+) 68222 | -0.005546 |
| 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.020329 |
| 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | -0.005629 |
| 7 7 1 5 | 2 2 3 2 | 32 97 | (-) 74370 | -0.004841 |
| 8 7 2 5 | 1 2 1 2 | 46 97 | (-) 74384 | -0.004485 |
| 5 7 3 5 | 1 2 1 2 | 54 97 | (+) 74392 | 0.007462 |
| 5 7 3 5 | 3 2 1 2 | 56 97 | (-) 74394 | -0.004485 |
| 3 7 5 5 | 15 2 2 2 | 111 97 | (-) 74449 | -0.004517 |
| 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004925 |
| 1 7 7 5 | 2 2 1 2 | 121 97 | (+) 74459 | -0.004781 |
| 1 7 7 5 | 3 2 1 2 | 122 97 | (-) 74460 | -0.004517 |
| 7 2 2 3 | 1 1 1 1 | 25 40 | (+) 85563 | 0.007363 |
| 6 7 3 6 | 1 1 1 1 | 40 71 | (+) 88678 | -0.020459 |
| 6 7 3 6 | 2 1 1 1 | 41 71 | (+) 88679 | -0.007426 |
| 6 7 3 6 | 3 1 1 1 | 42 71 | (+) 88680 | 0.004271 |
| 6 7 3 6 | 1 3 1 1 | 40 73 | (+) 88878 | 0.006629 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.013223 |
| 2 7 7 6 | 2 1 1 1 | 87 71 | (+) 88725 | 0.004998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.004195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7853 %
Double Excitation Contribution (+/-): 0.3964 % / 0.8183 %
||T1||/||T2|| : 9.0180
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 | | -0.699195 |
| 3 7 | 1 1 | 184 | | 0.699195 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.023645 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.023645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2500 %
Double Excitation Contribution (+/-): 0.2437 % / 0.5064 %
||T1||/||T2|| : 11.5033
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 | | 0.812492 |
| 5 1 | 2 3 | 58 | | -0.560656 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.017791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017321
*******************************************************************************
--------------------------
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 0.5846852583 15.9100952047
2 0.7580785467 20.6283665958
3 0.8355221026 22.7357129503
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.670069318936584
@@ 6 2 -198.496676030499316
@@ 6 3 -198.419232474584959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3236 %
Double Excitation Contribution : 3.6764 %
||T1||/||T2|| : 5.1186
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 | | 0.967002 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.059126 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.043214 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.046260 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.045505 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.039765 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.056590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196289
Printed all double excitations greater than 0.038348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1452 %
Double Excitation Contribution : 3.8548 %
||T1||/||T2|| : 4.9942
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 | | 0.950114 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | -0.057434 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.058792 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.049987 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.045542 |
| 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | 0.040074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9345 %
Double Excitation Contribution : 4.0655 %
||T1||/||T2|| : 4.8577
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 | | 0.845852 |
| 5 2 | 2 1 | 47 | | -0.449483 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.078515 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.046159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040326
*******************************************************************************
--------------------------
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 0.5718134103 15.5598344032
2 0.7545014356 20.5310284510
3 0.7908565595 21.5203016966
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.682941166939798
@@ 6 2 -198.500253141609505
@@ 6 3 -198.463898017666452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7576 %
Double Excitation Contribution (+/-): 0.4155 % / 0.8268 %
||T1||/||T2|| : 8.9158
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 | | 0.979843 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.029467 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | 0.028321 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.023193 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.022458 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.025317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6946 %
Double Excitation Contribution (+/-): 0.4084 % / 0.8970 %
||T1||/||T2|| : 8.6950
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 | | 0.941726 |
| 5 2 | 1 1 | 46 | | 0.280779 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | -0.028373 |
| 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | 0.025691 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.027413 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.024610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7255 %
Double Excitation Contribution (+/-): 0.3998 % / 0.8747 %
||T1||/||T2|| : 8.8014
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 | | -0.262911 |
| 5 2 | 1 1 | 46 | | 0.783035 |
| 5 2 | 2 1 | 47 | | -0.529778 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.036250 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.028741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022578
*******************************************************************************
--------------------------
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 0.5846852583 15.9100952047
2 0.7580785467 20.6283665958
3 0.8355221026 22.7357129503
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.670069318936584
@@ 7 2 -198.496676030499316
@@ 7 3 -198.419232474584959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3236 %
Double Excitation Contribution : 3.6764 %
||T1||/||T2|| : 5.1186
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 | | 0.967002 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.059126 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.043214 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.039765 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.045505 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.046260 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.056590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196289
Printed all double excitations greater than 0.038348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1452 %
Double Excitation Contribution : 3.8548 %
||T1||/||T2|| : 4.9942
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 | | 0.950114 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | -0.057434 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.049987 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.058792 |
| 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | 0.040074 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.045542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9345 %
Double Excitation Contribution : 4.0655 %
||T1||/||T2|| : 4.8577
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 | | 0.845852 |
| 5 3 | 2 1 | 55 | | -0.449483 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.078515 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.046159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040326
*******************************************************************************
--------------------------
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 0.5718134103 15.5598344032
2 0.7545014356 20.5310284510
3 0.7908565595 21.5203016966
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.682941166939798
@@ 7 2 -198.500253141609477
@@ 7 3 -198.463898017666452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7576 %
Double Excitation Contribution (+/-): 0.4155 % / 0.8268 %
||T1||/||T2|| : 8.9158
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 | | 0.979843 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.029467 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | 0.028321 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.022458 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.023193 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.025317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6946 %
Double Excitation Contribution (+/-): 0.4084 % / 0.8970 %
||T1||/||T2|| : 8.6950
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 | | 0.941726 |
| 5 3 | 1 1 | 54 | | 0.280779 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | -0.028373 |
| 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | 0.025691 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.024610 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.027413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7255 %
Double Excitation Contribution (+/-): 0.3998 % / 0.8747 %
||T1||/||T2|| : 8.8014
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 | | -0.262911 |
| 5 3 | 1 1 | 54 | | 0.783035 |
| 5 3 | 2 1 | 55 | | -0.529778 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.036250 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.028741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022578
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6782935366 18.4573060302
2 0.6812515561 18.5377978373
3 1.1961923367 32.5500492640
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.576461040653953
@@ 8 2 -198.573503021083070
@@ 8 3 -198.058562240467353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4483 %
Double Excitation Contribution : 3.5517 %
||T1||/||T2|| : 5.2111
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 | | 0.692302 |
| 3 6 | 1 1 | 71 | | 0.692291 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.042903 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.042904 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.038235 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.038235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196416
Printed all double excitations greater than 0.037692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5609 %
Double Excitation Contribution : 3.4391 %
||T1||/||T2|| : 5.2988
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 | | 0.692524 |
| 3 6 | 1 1 | 71 | | -0.692519 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.042926 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.042926 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.038020 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.038021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196531
Printed all double excitations greater than 0.037090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8733 %
Double Excitation Contribution : 5.1267 %
||T1||/||T2|| : 4.3018
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 | | 0.686747 |
| 7 2 | 1 1 | 25 | | 0.686837 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | -0.063819 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | -0.063809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194806
Printed all double excitations greater than 0.045284
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6669883871 18.1496772646
2 0.6819921476 18.5579503561
3 1.1891722644 32.3590233788
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.587766190117918
@@ 8 2 -198.572762429619559
@@ 8 3 -198.065582312791150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7853 %
Double Excitation Contribution (+/-): 0.3964 % / 0.8182 %
||T1||/||T2|| : 9.0182
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 | | 0.699186 |
| 3 6 | 1 1 | 71 | | 0.699205 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.007305 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.007305 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.008202 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008202 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.007551 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.005653 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005334 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.005653 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.005334 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.007551 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006796 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.006796 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.021404 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.021403 |
| 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | -0.004783 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | -0.006041 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.007463 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.009094 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.009095 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.007462 |
| 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | -0.004783 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.007814 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007814 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.010366 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.008323 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.015783 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.008052 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005923 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.007069 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.007743 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.008046 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008178 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009293 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.009294 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007743 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.008045 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.008323 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | -0.005923 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.007069 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.010366 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008234 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008234 |
| 6 4 1 2 | 1 1 2 1 | 16 46 | (+) 26386 | 0.004905 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.008210 |
| 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | -0.005654 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.020652 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.005832 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005099 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004874 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.007128 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004831 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.004854 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.004738 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004888 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.004546 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.004645 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.006706 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.004497 |
| 7 1 1 2 | 1 9 2 1 | 16 54 | (+) 48870 | 0.004905 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.008209 |
| 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | -0.005654 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020651 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005832 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005099 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.007128 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.004831 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.004874 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.004738 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004888 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.004854 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.004645 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.004546 |
| 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.004497 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | 0.006041 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.004989 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.008375 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.005866 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.007562 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.010913 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.007019 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007193 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | 0.005394 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006368 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.018446 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.007924 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.014587 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.008178 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.007779 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.015782 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.016698 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.008052 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.007194 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.009125 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.014011 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007388 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007018 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007193 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | 0.005394 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006368 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.016697 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007193 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009125 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.014011 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007388 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.018445 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.007924 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.014587 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007779 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.004989 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008375 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007562 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.010913 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.005866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.004408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7039 %
Double Excitation Contribution (+/-): 0.4196 % / 0.8765 %
||T1||/||T2|| : 8.7268
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 | | 0.700200 |
| 3 6 | 1 1 | 71 | | -0.700187 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.007387 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.007387 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.008295 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008295 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.007702 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.006042 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.005749 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006042 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.005749 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.007703 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006862 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.006861 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.021710 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.021711 |
| 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | 0.004832 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.006260 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.007592 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.009284 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.009283 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.007593 |
| 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | -0.004832 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007909 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007910 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.012482 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.009836 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.016543 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.008600 |
| 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.004698 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.006800 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006810 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.008226 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.008280 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008304 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009433 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009433 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.008225 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.008279 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.009836 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.006800 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.006810 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.012482 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008387 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008387 |
| 6 4 1 2 | 1 1 2 1 | 16 46 | (+) 26386 | -0.004961 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.008351 |
| 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | 0.005719 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.020955 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005888 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005157 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004890 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.007223 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004890 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.004787 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004939 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.004588 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.004588 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.005720 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.004585 |
| 7 1 1 2 | 1 9 2 1 | 16 54 | (+) 48870 | 0.004961 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.008352 |
| 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | -0.005719 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020957 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005887 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005157 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.007222 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.004891 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.004891 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | -0.004786 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | 0.004939 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.004588 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.004588 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.004585 |
| 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | 0.006260 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.005034 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.008467 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.005924 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.007665 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.011052 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.007101 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007280 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | -0.005444 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.006424 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.018827 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008013 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.016854 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.008304 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.007916 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.016544 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.017470 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.008600 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.006987 |
| 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.004698 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.009252 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.014208 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007435 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007101 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007280 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | 0.005444 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006423 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.017470 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006986 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009251 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.014208 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007435 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.018828 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008012 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.016853 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007915 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005034 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008468 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007665 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011051 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.005924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.004554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1354 %
Double Excitation Contribution (+/-): 0.6159 % / 1.2487 %
||T1||/||T2|| : 7.2547
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 | | 0.697440 |
| 7 2 | 1 1 | 25 | | 0.697443 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.030284 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.032276 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.030284 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.032275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027310
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.2547545772055742
Iter. 1: Coupled cluster CCSD energy : -199.2493973451514364
Iter. 2: Coupled cluster CCSD energy : -199.2549914080850897
Iter. 3: Coupled cluster CCSD energy : -199.2555715841654660
Iter. 4: Coupled cluster CCSD energy : -199.2555608690638849
Iter. 5: Coupled cluster CCSD energy : -199.2555825026157663
Iter. 6: Coupled cluster CCSD energy : -199.2555793217604219
Iter. 7: Coupled cluster CCSD energy : -199.2555786624752159
Iter. 8: Coupled cluster CCSD energy : -199.2555784835614361
Iter. 9: Coupled cluster CCSD energy : -199.2555784174806490
Iter. 10: Coupled cluster CCSD energy : -199.2555784155135257
CCSD energy converged to within 0.10D-07 is -199.255578415514
Final 2-norm of the CC vector function: 3.68103574D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6399123921
Total RSTAR energy: -199.2547545772
Total CCSD energy: -199.2555784155
+--------------------------------------------+
! 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 0.8440489519 22.9677403222
2 0.9050311133 24.6271493457
3 0.9890358598 26.9130347781
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.411529463611146
@@ 1 2 -198.350547302225323
@@ 1 3 -198.266542555724470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7441 %
Double Excitation Contribution : 3.2559 %
||T1||/||T2|| : 5.4510
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 | | -0.687038 |
| 7 7 | 1 1 | 183 | | 0.687038 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.038862 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.038862 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.042325 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.042325 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.040136 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.040136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0630 %
Double Excitation Contribution : 3.9370 %
||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 | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.214065 |
| 6 6 | 1 1 | 168 | | 0.661171 |
| 7 7 | 1 1 | 183 | | 0.661171 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.040587 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.060943 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.040587 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | -0.044083 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.044083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.196023
Printed all double excitations greater than 0.039684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6186 %
Double Excitation Contribution : 3.3814 %
||T1||/||T2|| : 5.3454
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 | | 0.928528 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.039423 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.042701 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.042701 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | -0.057115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.196590
Printed all double excitations greater than 0.036777
--------------------------
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 0.8024744000 21.8364392165
2 0.8293109633 22.5666992531
3 0.9497011306 25.8426823488
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.453104015532631
@@ 1 2 -198.426267452167309
@@ 1 3 -198.305877284935150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1157 %
Double Excitation Contribution (+/-): 0.3854 % / 0.4989 %
||T1||/||T2|| : 10.5869
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 | | 0.663492 |
| 7 7 | 1 1 | 183 | | 0.663492 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.026556 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | 0.018985 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | 0.018985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9583 %
Double Excitation Contribution (+/-): 0.2775 % / 0.7642 %
||T1||/||T2|| : 9.7466
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 | | 0.687710 |
| 7 7 | 1 1 | 183 | | -0.687710 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.032795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8984 %
Double Excitation Contribution (+/-): 0.3140 % / 0.7876 %
||T1||/||T2|| : 9.4753
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 | | 0.955044 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.022537 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.022537 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | 0.032669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020991
*******************************************************************************
--------------------------
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 0.4832699301 13.1504437453
2 0.7195233277 19.5792257170
3 0.9570735787 26.0432968685
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.772308485404068
@@ 2 2 -198.536055087851594
@@ 2 3 -198.298504836766142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9334 %
Double Excitation Contribution : 3.0666 %
||T1||/||T2|| : 5.6222
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 | | 0.864543 |
| 5 6 | 2 1 | 112 | | -0.455601 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.053246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.035023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3438 %
Double Excitation Contribution : 3.6562 %
||T1||/||T2|| : 5.1333
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 | | 0.442838 |
| 5 6 | 2 1 | 112 | | 0.862328 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.038665 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.057855 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.045245 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.055857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196310
Printed all double excitations greater than 0.038242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8194 %
Double Excitation Contribution : 5.1806 %
||T1||/||T2|| : 4.2782
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 | | 0.954140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.049330 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.050117 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.048702 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.046937 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.099862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045522
*******************************************************************************
--------------------------
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 0.4290139754 11.6740641155
2 0.6946744131 18.9030523545
3 0.9330841703 25.3905118587
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.826564440135229
@@ 2 2 -198.560904002458471
@@ 2 3 -198.322494245199010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0551 %
Double Excitation Contribution (+/-): 0.2347 % / 0.7101 %
||T1||/||T2|| : 10.2387
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 | | 0.822662 |
| 5 6 | 2 1 | 112 | | -0.542477 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.025731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8010 %
Double Excitation Contribution (+/-): 0.3162 % / 0.8828 %
||T1||/||T2|| : 9.0776
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 | | 0.529201 |
| 5 6 | 2 1 | 112 | | 0.820390 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.022517 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.024474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3286 %
Double Excitation Contribution (+/-): 0.4632 % / 1.2082 %
||T1||/||T2|| : 7.6701
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 | | 0.941548 |
| 1 2 | 2 1 | 47 | | -0.204892 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | 0.037396 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.027507 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.049804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025856
*******************************************************************************
--------------------------
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 0.4832699301 13.1504437453
2 0.7195233277 19.5792257170
3 0.9570735787 26.0432968685
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.772308485404096
@@ 3 2 -198.536055087851622
@@ 3 3 -198.298504836766114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9334 %
Double Excitation Contribution : 3.0666 %
||T1||/||T2|| : 5.6222
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 | | 0.864543 |
| 5 7 | 2 1 | 120 | | -0.455601 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.053246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.035023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3438 %
Double Excitation Contribution : 3.6562 %
||T1||/||T2|| : 5.1333
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 | | 0.442838 |
| 5 7 | 2 1 | 120 | | 0.862328 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.038665 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.045245 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.057855 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.055857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196310
Printed all double excitations greater than 0.038242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8194 %
Double Excitation Contribution : 5.1806 %
||T1||/||T2|| : 4.2782
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 | | 0.954140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.049330 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.050117 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.048702 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.046937 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.099862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045522
*******************************************************************************
--------------------------
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 0.4290139754 11.6740641155
2 0.6946744131 18.9030523545
3 0.9330841703 25.3905118587
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.826564440135257
@@ 3 2 -198.560904002458500
@@ 3 3 -198.322494245199010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0551 %
Double Excitation Contribution (+/-): 0.2347 % / 0.7101 %
||T1||/||T2|| : 10.2387
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 | | 0.822662 |
| 5 7 | 2 1 | 120 | | -0.542477 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.025731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8010 %
Double Excitation Contribution (+/-): 0.3162 % / 0.8828 %
||T1||/||T2|| : 9.0776
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 | | 0.529201 |
| 5 7 | 2 1 | 120 | | 0.820390 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.024474 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.022517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021900
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3286 %
Double Excitation Contribution (+/-): 0.4632 % / 1.2082 %
||T1||/||T2|| : 7.6701
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 | | 0.941548 |
| 1 3 | 2 1 | 55 | | -0.204892 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | 0.037396 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.027507 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.049804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025856
*******************************************************************************
--------------------------
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 0.8440491263 22.9677450691
2 0.8448081125 22.9883981332
3 1.0444281283 28.4203350791
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.411529289165429
@@ 4 2 -198.410770303002636
@@ 4 3 -198.211150287204219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3074 %
Double Excitation Contribution : 3.6926 %
||T1||/||T2|| : 5.1070
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 | | 0.685485 |
| 7 6 | 1 1 | 71 | | 0.685484 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.044314 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.040146 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.040146 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.044314 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.040046 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.040046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196273
Printed all double excitations greater than 0.038432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9884 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 | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.685764 |
| 7 6 | 1 1 | 71 | | 0.685763 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.037889 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.037889 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.037889 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.037889 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.039907 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.039907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
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 : 28.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7178 %
Double Excitation Contribution : 5.2822 %
||T1||/||T2|| : 4.2345
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 | | 0.681095 |
| 3 2 | 1 1 | 25 | | 0.680986 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | -0.071446 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | -0.071459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.194646
Printed all double excitations greater than 0.045966
*******************************************************************************
--------------------------
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 0.8293095953 22.5666620273
2 0.8443889116 22.9769910960
3 1.0377595104 28.2388727559
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.426268820191808
@@ 4 2 -198.411189503918735
@@ 4 3 -198.217818905080804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9583 %
Double Excitation Contribution (+/-): 0.2775 % / 0.7642 %
||T1||/||T2|| : 9.7466
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 | | 0.687709 |
| 7 6 | 1 1 | 71 | | 0.687709 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005196 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004793 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.004726 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004523 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005196 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004726 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004523 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004793 |
| 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.004100 |
| 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | -0.005073 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005091 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005091 |
| 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.004100 |
| 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | 0.005073 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006118 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004534 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006118 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004534 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005097 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005552 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.011004 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.004331 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.006593 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.007696 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011438 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.006110 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.007815 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.005256 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.006867 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.017782 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008886 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.005188 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.015197 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.007992 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007993 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.015011 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007274 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007505 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.010755 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.013395 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006638 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006749 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.006110 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.007815 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.005256 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.006867 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.015011 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007505 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007274 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.010755 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.013395 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.006638 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.006749 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.017782 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008886 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.005188 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.015197 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.007992 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007993 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005097 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005552 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.011004 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.007696 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.011438 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004331 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.006593 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.007443 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.007326 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.017277 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.019852 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005007 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006670 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.009709 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.007829 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007917 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006029 |
| 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | 0.004393 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.009709 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.007829 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007917 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006029 |
| 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004393 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.006923 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006280 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005899 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.005981 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.007253 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006069 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.005981 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.007253 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.007443 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.007326 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.017277 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.019852 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005007 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006670 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006069 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.006923 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006280 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.005899 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.004455 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.004455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.004083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8110 %
Double Excitation Contribution (+/-): 0.2930 % / 0.8960 %
||T1||/||T2|| : 9.1161
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 | | -0.693363 |
| 7 6 | 1 1 | 71 | | 0.693363 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.005341 |
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | 0.004771 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | -0.004748 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | -0.004933 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004748 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005341 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004933 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004748 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004748 |
| 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | -0.005380 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.004771 |
| 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | -0.005380 |
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.005887 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.012953 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.012953 |
| 8 5 6 6 | 2 10 1 1 | 112 120 | (-) 17486 | 0.010363 |
| 8 5 6 6 | 3 10 1 1 | 113 120 | (-) 17487 | 0.006169 |
| 8 5 6 6 | 2 11 1 1 | 112 121 | (-) 17632 | 0.006169 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006316 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.005221 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.006316 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | -0.005221 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005202 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005378 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.011128 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.004362 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.006755 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.007643 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011621 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.006059 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.007855 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.005239 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.006884 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.021127 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009183 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.005054 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.015779 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008247 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008100 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.016184 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.008060 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007420 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.010818 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.013664 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006730 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006747 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | 0.006059 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | -0.007855 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005239 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.006884 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.016184 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.007420 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.008060 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.010818 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.013664 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | 0.006730 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | -0.006747 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.021127 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.009183 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.005054 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.015779 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.008247 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | -0.008100 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | -0.005202 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | 0.005378 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | -0.011128 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | 0.007643 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | -0.011621 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004362 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006755 |
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | -0.005119 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.007716 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.007535 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.017664 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.020273 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005047 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006737 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.010327 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008041 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008121 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.007705 |
| 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | -0.004537 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.010327 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.008041 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | -0.008121 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.007705 |
| 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004537 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.007390 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006227 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005738 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | -0.006136 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.007380 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | -0.006236 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.006136 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.007380 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.007716 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.007535 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.017664 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.020273 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | -0.005047 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006737 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006236 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.007390 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.006227 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | -0.005738 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005327 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.005327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.004362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2686 %
Double Excitation Contribution (+/-): 0.4968 % / 1.2346 %
||T1||/||T2|| : 7.5338
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 | | 0.687049 |
| 3 2 | 1 1 | 25 | | 0.687052 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | 0.029416 |
| 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | 0.029415 |
| 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | 0.037204 |
| 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | 0.037204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198261
Printed all double excitations greater than 0.026316
*******************************************************************************
--------------------------
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 0.6847480238 18.6329415630
2 0.7079247844 19.2636133001
3 0.8965390701 24.3960690959
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.570830391701378
@@ 5 2 -198.547653631111928
@@ 5 3 -198.359039345408206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5531 %
Double Excitation Contribution : 3.4469 %
||T1||/||T2|| : 5.2926
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 | | 0.692144 |
| 3 7 | 1 1 | 184 | | -0.692144 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.041396 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.041396 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.054330 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.042788 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.054330 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.042788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3292 %
Double Excitation Contribution : 3.6708 %
||T1||/||T2|| : 5.1227
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 | | 0.674274 |
| 3 7 | 1 1 | 184 | | 0.674274 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.042463 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.042463 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.052354 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.038373 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.039891 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.038373 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.052354 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.039891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4467 %
Double Excitation Contribution : 3.5533 %
||T1||/||T2|| : 5.2099
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 | | 0.927725 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.076992 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.050566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037701
*******************************************************************************
--------------------------
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 0.6509498737 17.7132471145
2 0.6728234711 18.3084579775
3 0.7816379933 21.2694517480
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.604628541821455
@@ 5 2 -198.582754944416081
@@ 5 3 -198.473940422244368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0115 %
Double Excitation Contribution (+/-): 0.3395 % / 0.6490 %
||T1||/||T2|| : 10.0083
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 | | 0.693683 |
| 3 7 | 1 1 | 184 | | 0.693683 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.020399 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.020399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9120 %
Double Excitation Contribution (+/-): 0.2981 % / 0.7899 %
||T1||/||T2|| : 9.5348
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 | | -0.698951 |
| 3 7 | 1 1 | 184 | | 0.698951 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.020971 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.020971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2004 %
Double Excitation Contribution (+/-): 0.1982 % / 0.6014 %
||T1||/||T2|| : 11.1383
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 | | 0.797508 |
| 5 1 | 2 3 | 58 | | -0.580166 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.019078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017884
*******************************************************************************
--------------------------
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 0.5914244175 16.0934770571
2 0.7646508823 20.8072089450
3 0.8347694455 22.7152321079
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.664153997964036
@@ 6 2 -198.490927533203688
@@ 6 3 -198.420808970027565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3803 %
Double Excitation Contribution : 3.6197 %
||T1||/||T2|| : 5.1601
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 | | 0.965718 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.057261 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.040031 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.043258 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.043496 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.058223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1005 %
Double Excitation Contribution : 3.8995 %
||T1||/||T2|| : 4.9643
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 | | 0.939904 |
| 5 2 | 1 1 | 46 | | 0.225486 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | -0.053896 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.057693 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.045254 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.042776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196062
Printed all double excitations greater than 0.039494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7454 %
Double Excitation Contribution : 5.2546 %
||T1||/||T2|| : 4.2463
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 | | -0.216156 |
| 5 2 | 1 1 | 46 | | 0.806370 |
| 5 2 | 2 1 | 47 | | -0.483497 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.091707 |
| 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.051980 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.052055 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.055325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194675
Printed all double excitations greater than 0.045846
*******************************************************************************
--------------------------
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 0.5776583064 15.7188821172
2 0.7596847078 20.6720724628
3 0.7906712480 21.5152591120
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.677920109123960
@@ 6 2 -198.495893707697292
@@ 6 3 -198.464907167552951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8735 %
Double Excitation Contribution (+/-): 0.3192 % / 0.8074 %
||T1||/||T2|| : 9.3685
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 | | 0.978548 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.028874 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | 0.024843 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.022290 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.023270 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.025492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7901 %
Double Excitation Contribution (+/-): 0.2944 % / 0.9155 %
||T1||/||T2|| : 9.0360
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 | | 0.914753 |
| 5 2 | 1 1 | 46 | | 0.347023 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | -0.026834 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.025943 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.022179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.021999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5918 %
Double Excitation Contribution (+/-): 0.3290 % / 1.0793 %
||T1||/||T2|| : 8.3673
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 | | -0.364593 |
| 5 2 | 1 1 | 46 | | 0.725570 |
| 5 2 | 2 1 | 47 | | -0.546210 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.041810 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.024595 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.023936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023734
*******************************************************************************
--------------------------
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 0.5914244175 16.0934770571
2 0.7646508823 20.8072089450
3 0.8347694455 22.7152321079
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.664153997964064
@@ 7 2 -198.490927533203717
@@ 7 3 -198.420808970027565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3803 %
Double Excitation Contribution : 3.6197 %
||T1||/||T2|| : 5.1601
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 | | 0.965718 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.057261 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.040031 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.043496 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.043258 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.058223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1005 %
Double Excitation Contribution : 3.8995 %
||T1||/||T2|| : 4.9643
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 | | 0.939904 |
| 5 3 | 1 1 | 54 | | 0.225486 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | -0.053896 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.045254 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.057693 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.042776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196062
Printed all double excitations greater than 0.039494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7454 %
Double Excitation Contribution : 5.2546 %
||T1||/||T2|| : 4.2463
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 | | -0.216156 |
| 5 3 | 1 1 | 54 | | 0.806370 |
| 5 3 | 2 1 | 55 | | -0.483497 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.091707 |
| 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.051980 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.052055 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.055325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194675
Printed all double excitations greater than 0.045846
*******************************************************************************
--------------------------
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 0.5776583064 15.7188821172
2 0.7596847078 20.6720724628
3 0.7906712480 21.5152591120
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.677920109123988
@@ 7 2 -198.495893707697320
@@ 7 3 -198.464907167552923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8735 %
Double Excitation Contribution (+/-): 0.3192 % / 0.8074 %
||T1||/||T2|| : 9.3685
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 | | 0.978548 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.028874 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | 0.024843 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.023270 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.022290 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.025492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7901 %
Double Excitation Contribution (+/-): 0.2944 % / 0.9155 %
||T1||/||T2|| : 9.0360
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 | | 0.914753 |
| 5 3 | 1 1 | 54 | | 0.347023 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | -0.026834 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.022179 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.025943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.021999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5918 %
Double Excitation Contribution (+/-): 0.3290 % / 1.0793 %
||T1||/||T2|| : 8.3673
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 | | -0.364593 |
| 5 3 | 1 1 | 54 | | 0.725570 |
| 5 3 | 2 1 | 55 | | -0.546210 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.041810 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.024595 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.023936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023734
*******************************************************************************
--------------------------
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 0.6847479445 18.6329394051
2 0.6879079455 18.7189274073
3 1.2056868706 32.8084086738
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.570830471001557
@@ 8 2 -198.567670469967680
@@ 8 3 -198.049891544877340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5531 %
Double Excitation Contribution : 3.4469 %
||T1||/||T2|| : 5.2926
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 | | 0.692144 |
| 3 6 | 1 1 | 71 | | 0.692144 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.041396 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.041396 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.038719 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.038719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6936 %
Double Excitation Contribution : 3.3064 %
||T1||/||T2|| : 5.4078
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 | | 0.692462 |
| 3 6 | 1 1 | 71 | | -0.692462 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.041377 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.041377 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.038168 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.038168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196666
Printed all double excitations greater than 0.036367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8059 %
Double Excitation Contribution : 5.1941 %
||T1||/||T2|| : 4.2723
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 | | 0.685908 |
| 7 2 | 1 1 | 25 | | 0.685986 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | -0.070877 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | -0.070869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194737
Printed all double excitations greater than 0.045581
*******************************************************************************
--------------------------
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 0.6728237838 18.3084664879
2 0.6884349292 18.7332673607
3 1.1979654515 32.5982981705
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.582754631663931
@@ 8 2 -198.567143486363364
@@ 8 3 -198.057612964032813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9120 %
Double Excitation Contribution (+/-): 0.2981 % / 0.7899 %
||T1||/||T2|| : 9.5347
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 | | 0.698952 |
| 3 6 | 1 1 | 71 | | 0.698952 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.020972 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.020972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8415 %
Double Excitation Contribution (+/-): 0.3172 % / 0.8414 %
||T1||/||T2|| : 9.2366
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 | | 0.700091 |
| 3 6 | 1 1 | 71 | | -0.700091 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.006450 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006450 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.007830 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.007830 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.008058 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.005448 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.005343 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.005448 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.005343 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.008058 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006819 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.006819 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.004865 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.004865 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.021013 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.021013 |
| 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | 0.004581 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.005153 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007212 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.007212 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005153 |
| 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | -0.004581 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.006463 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006463 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.010824 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.006560 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.013349 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007164 |
| 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.004323 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005071 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.005748 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.006729 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.006712 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007395 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008220 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.008220 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006729 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.006712 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.006560 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.005071 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.005748 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.010824 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008283 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008283 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.008127 |
| 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | 0.004416 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.018342 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005101 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005396 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004836 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005207 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004836 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.004336 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.005113 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.005147 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004484 |
| 1 7 6 5 | 11 2 1 2 | 122 97 | (-) 33938 | -0.004336 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005018 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.004406 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005018 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.007859 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.006639 |
| 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | 0.004597 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.008127 |
| 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | -0.004416 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.018342 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005101 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005396 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.005207 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.004836 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.004836 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.005113 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | 0.005147 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | 0.004484 |
| 4 6 6 5 | 3 2 1 2 | 114 97 | (-) 55246 | -0.004336 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | 0.004336 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.004406 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005018 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005018 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.006639 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.005481 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.009285 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006491 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.006664 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.011322 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.005743 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.006028 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | -0.004325 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.005898 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.018930 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008429 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.017005 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.007395 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008277 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.013349 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.016446 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.007164 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.006636 |
| 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.004323 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.007708 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.012742 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007162 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.005743 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.006028 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | 0.004325 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.005898 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.016446 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006636 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.007708 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.012742 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007162 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.018930 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008429 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.017005 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008277 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005481 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009285 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.006664 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011322 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.006491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.004305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1958 %
Double Excitation Contribution (+/-): 0.4786 % / 1.3255 %
||T1||/||T2|| : 7.3775
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 | | 0.696922 |
| 7 2 | 1 1 | 25 | | 0.696922 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.028666 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.036298 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.028666 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.036298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198188
Printed all double excitations greater than 0.026864
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -199.2555784155135257
Iter. 1: Coupled cluster CC3 energy : -199.2707233508919558
Iter. 2: Coupled cluster CC3 energy : -199.2703176797822380
Iter. 3: Coupled cluster CC3 energy : -199.2705703168946911
Iter. 4: Coupled cluster CC3 energy : -199.2706045298322692
Iter. 5: Coupled cluster CC3 energy : -199.2705930827715406
Iter. 6: Coupled cluster CC3 energy : -199.2705943352709710
Iter. 7: Coupled cluster CC3 energy : -199.2705943114421245
Iter. 8: Coupled cluster CC3 energy : -199.2705942276162716
Iter. 9: Coupled cluster CC3 energy : -199.2705942245269455
CC3 energy converged to within 0.10D-07 is -199.270594224527
Final 2-norm of the CC vector function: 5.22501181D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6399123921
Total RSTAR energy: -199.2555784155
Total CC3 energy: -199.2705942245
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.989036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8445561491 22.9815418597
2 0.9038740285 24.5956634670
3 0.9872790188 26.8652287024
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.426038075441511
@@ 1 2 -198.366720196022328
@@ 1 3 -198.283315205748522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4320 %
Double Excitation Contribution : 4.5680 %
||T1||/||T2|| : 4.5707
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 | | -0.682398 |
| 7 7 | 1 1 | 183 | | 0.682398 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.044949 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.044949 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.051412 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.051412 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.049369 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.049369 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.044627 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.044627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195379
Printed all double excitations greater than 0.042746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5404 %
Double Excitation Contribution : 6.4596 %
||T1||/||T2|| : 3.8054
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 | | -0.209419 |
| 6 6 | 1 1 | 168 | | 0.652024 |
| 7 7 | 1 1 | 183 | | 0.652024 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.078720 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.074258 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.074258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193433
Printed all double excitations greater than 0.050831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5631 %
Double Excitation Contribution : 4.4369 %
||T1||/||T2|| : 4.6410
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 | | 0.925283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.045827 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.054225 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.054225 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | -0.063721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.195513
Printed all double excitations greater than 0.042128
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.987279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844552 22.981437
2 0.903869 24.595524
3 0.987276 26.865135
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.283318652745947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4320 %
Double Excitation Contribution : 4.5680 %
||T1||/||T2|| : 4.5707
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 | | -0.682398 |
| 7 7 | 1 1 | 183 | | 0.682398 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.044949 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.044949 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.051412 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.051412 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.049369 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.049369 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.044627 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.044627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195379
Printed all double excitations greater than 0.042746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5404 %
Double Excitation Contribution : 6.4596 %
||T1||/||T2|| : 3.8054
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 | | -0.209409 |
| 6 6 | 1 1 | 168 | | 0.652026 |
| 7 7 | 1 1 | 183 | | 0.652026 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.078720 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.074258 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.074258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193433
Printed all double excitations greater than 0.050831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5632 %
Double Excitation Contribution : 4.4368 %
||T1||/||T2|| : 4.6410
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 | | 0.925286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.045827 |
| 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.054225 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.054225 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | -0.063721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.195513
Printed all double excitations greater than 0.042128
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= 0.903869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844471 22.979237
2 0.903786 24.593278
Converged root to diff. 0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.366807860493225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4753 %
Double Excitation Contribution : 4.5247 %
||T1||/||T2|| : 4.5936
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 | | -0.682555 |
| 7 7 | 1 1 | 183 | | 0.682555 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.044793 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.044793 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.051154 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.051154 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.048504 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.048504 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.044554 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.044554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195423
Printed all double excitations greater than 0.042543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6430 %
Double Excitation Contribution : 6.3570 %
||T1||/||T2|| : 3.8380
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 | | -0.209264 |
| 6 6 | 1 1 | 168 | | 0.652485 |
| 7 7 | 1 1 | 183 | | 0.652485 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.078187 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.072629 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.072629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.193539
Printed all double excitations greater than 0.050426
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.844471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844416 22.977735
Converged root to diff. 0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.426177975969978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5037 %
Double Excitation Contribution : 4.4963 %
||T1||/||T2|| : 4.6088
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 | | -0.682660 |
| 7 7 | 1 1 | 183 | | 0.682660 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.044683 |
| 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.044683 |
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.050980 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.050980 |
| 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.047931 |
| 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.047931 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.044505 |
| 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.044505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042409
--------------------------
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= 0.949701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8051538085 21.9093496304
2 0.8310994884 22.6153674967
3 0.9493678694 25.8336138512
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.465440416056481
@@ 1 2 -198.439494736084924
@@ 1 3 -198.321226355111833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8790 %
Double Excitation Contribution (+/-): 0.5164 % / 0.6046 %
||T1||/||T2|| : 9.3919
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 | | 0.662866 |
| 7 7 | 1 1 | 183 | | 0.662866 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.033707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6635 %
Double Excitation Contribution (+/-): 0.3550 % / 0.9815 %
||T1||/||T2|| : 8.5920
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 | | 0.686675 |
| 7 7 | 1 1 | 183 | | -0.686675 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.041094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5661 %
Double Excitation Contribution (+/-): 0.4163 % / 1.0176 %
||T1||/||T2|| : 8.2909
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 | | 0.954395 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.028296 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.028296 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | 0.036711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023949
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= 0.949368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.805153 21.909321
2 0.831098 22.615337
3 0.949367 25.833586
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.321227363183681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8790 %
Double Excitation Contribution (+/-): 0.5164 % / 0.6046 %
||T1||/||T2|| : 9.3919
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 | | 0.662866 |
| 7 7 | 1 1 | 183 | | 0.662866 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.033707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6635 %
Double Excitation Contribution (+/-): 0.3550 % / 0.9815 %
||T1||/||T2|| : 8.5920
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 | | 0.686675 |
| 7 7 | 1 1 | 183 | | -0.686675 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.041094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5661 %
Double Excitation Contribution (+/-): 0.4163 % / 1.0176 %
||T1||/||T2|| : 8.2909
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 | | 0.954395 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.028296 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.028296 |
| 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | 0.036711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023949
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= 0.831098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804967 21.904272
2 0.830934 22.610871
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= 0.830934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804967 21.904258
2 0.830934 22.610857
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 -198.439660487172574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8869 %
Double Excitation Contribution (+/-): 0.5116 % / 0.6015 %
||T1||/||T2|| : 9.4255
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 | | 0.662917 |
| 7 7 | 1 1 | 183 | | 0.662917 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.033433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6735 %
Double Excitation Contribution (+/-): 0.3525 % / 0.9740 %
||T1||/||T2|| : 8.6247
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 | | 0.686728 |
| 7 7 | 1 1 | 183 | | -0.686728 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.040784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023035
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.804967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804934 21.903369
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.465660215877449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8885 %
Double Excitation Contribution (+/-): 0.5107 % / 0.6008 %
||T1||/||T2|| : 9.4324
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 | | 0.662928 |
| 7 7 | 1 1 | 183 | | 0.662928 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.033382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021085
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.957074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4832971670 13.1511848978
2 0.7185052055 19.5515212039
3 0.9543811595 25.9700324151
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.787297057565866
@@ 2 2 -198.552089019020514
@@ 2 3 -198.316213064981241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2676 %
Double Excitation Contribution : 3.7324 %
||T1||/||T2|| : 5.0786
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 | | 0.859129 |
| 5 6 | 2 1 | 112 | | -0.458405 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.059595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1366 %
Double Excitation Contribution : 4.8634 %
||T1||/||T2|| : 4.4229
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 | | 0.444657 |
| 5 6 | 2 1 | 112 | | 0.854485 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.045091 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.045829 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.075584 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.061799 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.046621 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.062398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195076
Printed all double excitations greater than 0.044106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6697 %
Double Excitation Contribution : 7.3303 %
||T1||/||T2|| : 3.5556
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 | | 0.944774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.058454 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.062114 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.067476 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.063957 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.122998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.192530
Printed all double excitations greater than 0.054149
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.954381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483295 13.151137
2 0.718502 19.551447
3 0.954377 25.969906
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.316217712364647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2676 %
Double Excitation Contribution : 3.7324 %
||T1||/||T2|| : 5.0786
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 | | 0.859136 |
| 5 6 | 2 1 | 112 | | -0.458392 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.059596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1367 %
Double Excitation Contribution : 4.8633 %
||T1||/||T2|| : 4.4229
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 | | 0.444633 |
| 5 6 | 2 1 | 112 | | 0.854497 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.045091 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.045829 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.075583 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.061799 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.046620 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.062399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195076
Printed all double excitations greater than 0.044106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6697 %
Double Excitation Contribution : 7.3303 %
||T1||/||T2|| : 3.5556
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 | | 0.944774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.058454 |
| 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.062114 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.067476 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.063957 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.122997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.192530
Printed all double excitations greater than 0.054149
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= 0.718502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483271 13.150466
2 0.718478 19.550794
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.552115739005330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3058 %
Double Excitation Contribution : 3.6942 %
||T1||/||T2|| : 5.1058
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 | | 0.859864 |
| 5 6 | 2 1 | 112 | | -0.457476 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.059354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196271
Printed all double excitations greater than 0.038441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2276 %
Double Excitation Contribution : 4.7724 %
||T1||/||T2|| : 4.4670
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 | | 0.443438 |
| 5 6 | 2 1 | 112 | | 0.855650 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.044245 |
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.045310 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.074072 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.060325 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.045802 |
| 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.062236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195169
Printed all double excitations greater than 0.043691
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483268 13.150395
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.787326085731735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3390 %
Double Excitation Contribution : 3.6610 %
||T1||/||T2|| : 5.1298
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 | | 0.860470 |
| 5 6 | 2 1 | 112 | | -0.456726 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.059132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196305
Printed all double excitations greater than 0.038267
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.933084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4292421849 11.6802740130
2 0.6942695436 18.8920352955
3 0.9309922493 25.3335877926
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.841352039604544
@@ 2 2 -198.576324680951558
@@ 2 3 -198.339601975211679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8492 %
Double Excitation Contribution (+/-): 0.2853 % / 0.8655 %
||T1||/||T2|| : 9.2680
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 | | 0.818425 |
| 5 6 | 2 1 | 112 | | -0.546823 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.028832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3705 %
Double Excitation Contribution (+/-): 0.4367 % / 1.1927 %
||T1||/||T2|| : 7.7698
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 | | 0.533869 |
| 5 6 | 2 1 | 112 | | 0.814751 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.029892 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.027103 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.033305 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.026433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5529 %
Double Excitation Contribution (+/-): 0.6781 % / 1.7690 %
||T1||/||T2|| : 6.3138
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 | | 0.941162 |
| 1 2 | 2 1 | 47 | | -0.200138 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | 0.045652 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.040627 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.031490 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.061344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031287
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.930992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429239 11.680200
2 0.694263 18.891847
3 0.930983 25.333345
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.339610906047170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8492 %
Double Excitation Contribution (+/-): 0.2853 % / 0.8655 %
||T1||/||T2|| : 9.2680
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 | | 0.818434 |
| 5 6 | 2 1 | 112 | | -0.546810 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.028833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3705 %
Double Excitation Contribution (+/-): 0.4367 % / 1.1927 %
||T1||/||T2|| : 7.7698
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 | | 0.533850 |
| 5 6 | 2 1 | 112 | | 0.814765 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.029892 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.027103 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.033305 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.026433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5529 %
Double Excitation Contribution (+/-): 0.6781 % / 1.7690 %
||T1||/||T2|| : 6.3138
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 | | 0.941164 |
| 1 2 | 2 1 | 47 | | -0.200137 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | 0.045652 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.040627 |
| 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.031489 |
| 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.061344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031287
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= 0.694263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429258 11.680714
2 0.694154 18.888882
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= 0.694154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429258 11.680711
2 0.694153 18.888874
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.576440861656636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8606 %
Double Excitation Contribution (+/-): 0.2825 % / 0.8569 %
||T1||/||T2|| : 9.3148
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 | | 0.819100 |
| 5 6 | 2 1 | 112 | | -0.545942 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.028707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4031 %
Double Excitation Contribution (+/-): 0.4272 % / 1.1696 %
||T1||/||T2|| : 7.8500
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 | | 0.532694 |
| 5 6 | 2 1 | 112 | | 0.815747 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.029213 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.026389 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.032544 |
| 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.026007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.025273
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429299 11.681830
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.841294846647429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8718 %
Double Excitation Contribution (+/-): 0.2798 % / 0.8484 %
||T1||/||T2|| : 9.3613
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 | | 0.819727 |
| 5 6 | 2 1 | 112 | | -0.545129 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.028586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021244
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.957074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4832971670 13.1511848978
2 0.7185052055 19.5515212039
3 0.9543811595 25.9700324151
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.787297057565866
@@ 3 2 -198.552089019020514
@@ 3 3 -198.316213064981270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2676 %
Double Excitation Contribution : 3.7324 %
||T1||/||T2|| : 5.0786
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 | | 0.859129 |
| 5 7 | 2 1 | 120 | | -0.458405 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.059595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1366 %
Double Excitation Contribution : 4.8634 %
||T1||/||T2|| : 4.4229
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 | | 0.444657 |
| 5 7 | 2 1 | 120 | | 0.854485 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.045829 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.061799 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.075584 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.045091 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.046621 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.062398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195076
Printed all double excitations greater than 0.044106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6697 %
Double Excitation Contribution : 7.3303 %
||T1||/||T2|| : 3.5556
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 | | 0.944774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.058454 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.062114 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.067476 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.063957 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.122998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.192530
Printed all double excitations greater than 0.054149
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.954381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483295 13.151137
2 0.718502 19.551447
3 0.954377 25.969906
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.316217712364647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2676 %
Double Excitation Contribution : 3.7324 %
||T1||/||T2|| : 5.0786
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 | | 0.859136 |
| 5 7 | 2 1 | 120 | | -0.458392 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.059596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1367 %
Double Excitation Contribution : 4.8633 %
||T1||/||T2|| : 4.4229
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 | | 0.444633 |
| 5 7 | 2 1 | 120 | | 0.854497 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.045829 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.061799 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.075583 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.045091 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.046620 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.062399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195076
Printed all double excitations greater than 0.044106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6697 %
Double Excitation Contribution : 7.3303 %
||T1||/||T2|| : 3.5556
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 | | 0.944774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.058454 |
| 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.062114 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.067476 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.063957 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.122997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.192530
Printed all double excitations greater than 0.054149
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= 0.718502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483271 13.150466
2 0.718478 19.550794
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.552115739005330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3058 %
Double Excitation Contribution : 3.6942 %
||T1||/||T2|| : 5.1058
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 | | 0.859864 |
| 5 7 | 2 1 | 120 | | -0.457476 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.059354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196271
Printed all double excitations greater than 0.038441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2276 %
Double Excitation Contribution : 4.7724 %
||T1||/||T2|| : 4.4670
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 | | 0.443438 |
| 5 7 | 2 1 | 120 | | 0.855650 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.045310 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.060325 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.074072 |
| 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.044245 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.045802 |
| 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.062236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195169
Printed all double excitations greater than 0.043691
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483268 13.150395
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.787326085731735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3390 %
Double Excitation Contribution : 3.6610 %
||T1||/||T2|| : 5.1298
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 | | 0.860470 |
| 5 7 | 2 1 | 120 | | -0.456726 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.059132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196305
Printed all double excitations greater than 0.038267
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.933084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4292421849 11.6802740130
2 0.6942695436 18.8920352955
3 0.9309922493 25.3335877926
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.841352039604544
@@ 3 2 -198.576324680951558
@@ 3 3 -198.339601975211679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8492 %
Double Excitation Contribution (+/-): 0.2853 % / 0.8655 %
||T1||/||T2|| : 9.2680
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 | | 0.818425 |
| 5 7 | 2 1 | 120 | | -0.546823 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.028832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3705 %
Double Excitation Contribution (+/-): 0.4367 % / 1.1927 %
||T1||/||T2|| : 7.7698
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 | | 0.533869 |
| 5 7 | 2 1 | 120 | | 0.814751 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.033305 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.029892 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.026433 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.027103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5529 %
Double Excitation Contribution (+/-): 0.6781 % / 1.7690 %
||T1||/||T2|| : 6.3138
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 | | 0.941162 |
| 1 3 | 2 1 | 55 | | -0.200138 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | 0.045652 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.040627 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.031490 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.061344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031287
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.930992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429239 11.680200
2 0.694263 18.891847
3 0.930983 25.333345
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.339610906047199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8492 %
Double Excitation Contribution (+/-): 0.2853 % / 0.8655 %
||T1||/||T2|| : 9.2680
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 | | 0.818434 |
| 5 7 | 2 1 | 120 | | -0.546810 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.028833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3705 %
Double Excitation Contribution (+/-): 0.4367 % / 1.1927 %
||T1||/||T2|| : 7.7698
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 | | 0.533850 |
| 5 7 | 2 1 | 120 | | 0.814765 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.033305 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.029892 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.026433 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.027103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5529 %
Double Excitation Contribution (+/-): 0.6781 % / 1.7690 %
||T1||/||T2|| : 6.3138
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 | | 0.941164 |
| 1 3 | 2 1 | 55 | | -0.200137 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | 0.045652 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.040627 |
| 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.031489 |
| 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.061344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197538
Printed all double excitations greater than 0.031287
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= 0.694263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429258 11.680714
2 0.694154 18.888882
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= 0.694154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429258 11.680711
2 0.694153 18.888874
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.576440861656636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8606 %
Double Excitation Contribution (+/-): 0.2825 % / 0.8569 %
||T1||/||T2|| : 9.3148
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 | | 0.819100 |
| 5 7 | 2 1 | 120 | | -0.545942 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.028707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4031 %
Double Excitation Contribution (+/-): 0.4272 % / 1.1696 %
||T1||/||T2|| : 7.8500
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 | | 0.532694 |
| 5 7 | 2 1 | 120 | | 0.815747 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.032544 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.029213 |
| 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.026007 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.026389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.025273
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429299 11.681830
Converged root to diff. -0.000041 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.841294846647429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8718 %
Double Excitation Contribution (+/-): 0.2798 % / 0.8484 %
||T1||/||T2|| : 9.3613
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 | | 0.819727 |
| 5 7 | 2 1 | 120 | | -0.545129 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.028586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021244
*******************************************************************************
--------------------------
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= 1.044428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8446144309 22.9831277888
2 0.8463078297 23.0292075131
3 0.9852805246 26.8108469102
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.425979793615767
@@ 4 2 -198.424286394853596
@@ 4 3 -198.285313699900939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6897 %
Double Excitation Contribution : 5.3103 %
||T1||/||T2|| : 4.2227
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 | | 0.679735 |
| 7 6 | 1 1 | 71 | | 0.679735 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.049788 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.049788 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.053079 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.049714 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.049714 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.053079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194617
Printed all double excitations greater than 0.046088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7321 %
Double Excitation Contribution : 4.2679 %
||T1||/||T2|| : 4.7361
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 | | -0.682364 |
| 7 6 | 1 1 | 71 | | 0.682364 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.047048 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.047048 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.047048 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.047048 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.044494 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.044494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2287 %
Double Excitation Contribution : 98.7713 %
||T1||/||T2|| : 0.1115
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 | | -0.057025 |
| 3 2 | 1 1 | 25 | | -0.057025 |
| 6 7 | 1 1 | 86 | | 0.052784 |
| 7 6 | 1 1 | 71 | | 0.052784 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.658809 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | 0.470923 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | 0.470922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.022170
Printed all double excitations greater than 0.198767
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.985281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844552 22.981420
2 0.846224 23.026915
3 0.987442 26.869669
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.987442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844555 22.981519
2 0.846228 23.027035
3 0.987364 26.867554
Converged root to diff. 0.000078 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.283229767000051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7284 %
Double Excitation Contribution : 5.2716 %
||T1||/||T2|| : 4.2391
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 | | 0.679878 |
| 7 6 | 1 1 | 71 | | 0.679878 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.049173 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.049173 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.052907 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.049524 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.049524 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.052907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194657
Printed all double excitations greater than 0.045920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7495 %
Double Excitation Contribution : 4.2505 %
||T1||/||T2|| : 4.7462
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 | | -0.682434 |
| 7 6 | 1 1 | 71 | | 0.682434 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.046869 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.046869 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.046869 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.046869 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.044443 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.044443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.195703
Printed all double excitations greater than 0.041234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2556 %
Double Excitation Contribution : 98.7444 %
||T1||/||T2|| : 0.1128
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 | | -0.058985 |
| 3 2 | 1 1 | 25 | | -0.058985 |
| 6 7 | 1 1 | 86 | | 0.051876 |
| 7 6 | 1 1 | 71 | | 0.051876 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.657172 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | 0.471535 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | 0.471535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.022411
Printed all double excitations greater than 0.198740
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= 0.846228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844418 22.977771
2 0.846043 23.022000
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= 0.846043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844417 22.977763
2 0.846043 23.021990
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.424551619003751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8144 %
Double Excitation Contribution : 5.1856 %
||T1||/||T2|| : 4.2760
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 | | 0.680191 |
| 7 6 | 1 1 | 71 | | 0.680191 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.047778 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.047778 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.052513 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.049097 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.049097 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.052513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194745
Printed all double excitations greater than 0.045544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7884 %
Double Excitation Contribution : 4.2116 %
||T1||/||T2|| : 4.7691
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 | | -0.682585 |
| 7 6 | 1 1 | 71 | | 0.682585 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.046454 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.046454 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.046454 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.046454 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.044321 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.044321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195743
Printed all double excitations greater than 0.041044
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.844417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844415 22.977695
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.426179460973202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8144 %
Double Excitation Contribution : 5.1856 %
||T1||/||T2|| : 4.2760
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 | | 0.680191 |
| 7 6 | 1 1 | 71 | | 0.680191 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.047778 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.047778 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.052513 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.049097 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.049097 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.052513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194745
Printed all double excitations greater than 0.045544
*******************************************************************************
--------------------------
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= 1.037760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8312294002 22.6189025745
2 0.8450119817 22.9939456965
3 0.9435395930 25.6750183818
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.439364824363849
@@ 4 2 -198.425582242809753
@@ 4 3 -198.327054631550482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6554 %
Double Excitation Contribution (+/-): 0.3570 % / 0.9876 %
||T1||/||T2|| : 8.5657
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 | | 0.686643 |
| 7 6 | 1 1 | 71 | | 0.686643 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005603 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005272 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.005513 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004997 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005603 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.005513 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004997 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005272 |
| 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.004713 |
| 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | -0.005807 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005540 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005540 |
| 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.004713 |
| 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | 0.005807 |
| 8 5 6 6 | 1 12 1 1 | 111 122 | (+) 17777 | -0.004805 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006771 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004867 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006771 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004867 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005618 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006485 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012594 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.004864 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.007204 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009688 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.013936 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007251 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009264 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.005600 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.007304 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.022239 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009462 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.006361 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.018225 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008672 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008390 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.019126 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007870 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.008031 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013685 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.016359 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007208 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007142 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007251 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009264 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.005600 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.007304 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.019126 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.008031 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007870 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013685 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.016359 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007208 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007142 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.022239 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.009462 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.006361 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.018225 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008672 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008390 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005618 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006485 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012594 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009688 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.013936 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004864 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.007204 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.008560 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.008407 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.019396 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.022139 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005206 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006957 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.011546 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008565 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008308 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006777 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.011546 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008565 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008308 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006777 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.008498 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006927 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006206 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.006463 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.007749 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006812 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.006463 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.007749 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.008560 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.008407 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.019396 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.022139 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005206 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006957 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006812 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.008498 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006927 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006206 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005859 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.005859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.004638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1389 %
Double Excitation Contribution (+/-): 0.3801 % / 1.4811 %
||T1||/||T2|| : 7.2616
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 | | -0.691127 |
| 7 6 | 1 1 | 71 | | 0.691127 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.030126 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.034028 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.034028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9236 %
Double Excitation Contribution (+/-): 1.5672 % / 92.5091 %
||T1||/||T2|| : 0.2509
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 | | 0.074141 |
| 3 2 | 1 1 | 25 | | -0.074141 |
| 6 7 | 1 1 | 86 | | -0.154422 |
| 7 6 | 1 1 | 71 | | 0.154422 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.651790 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.456364 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.456364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.048677
Printed all double excitations greater than 0.193986
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.943540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.831087 22.615031
2 0.844924 22.991558
3 0.947252 25.776037
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.947252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.831100 22.615375
2 0.844936 22.991874
3 0.947110 25.772174
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.947110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.831099 22.615362
2 0.844935 22.991862
3 0.947115 25.772321
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.323478815375665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6639 %
Double Excitation Contribution (+/-): 0.3549 % / 0.9813 %
||T1||/||T2|| : 8.5933
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 | | 0.686688 |
| 7 6 | 1 1 | 71 | | 0.686688 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005596 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005263 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.005489 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004988 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005596 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.005489 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004988 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005263 |
| 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.004698 |
| 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | -0.005793 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005532 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005532 |
| 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.004698 |
| 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | 0.005793 |
| 8 5 6 6 | 1 12 1 1 | 111 122 | (+) 17777 | -0.004790 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006757 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004862 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006757 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004862 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005605 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006459 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012554 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.004851 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.007191 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009623 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.013861 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007215 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009221 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.005596 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.007298 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.022101 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009454 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.006326 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.018132 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008658 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008385 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.018995 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007860 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.008024 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013589 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.016267 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007200 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007137 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007215 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009221 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.005596 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.007298 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.018995 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.008024 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007860 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013589 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.016267 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007200 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007137 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.022101 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.009454 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.006326 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.018132 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008658 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008385 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005605 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006459 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012554 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009623 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.013861 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004851 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.007191 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.008539 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.008387 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.019356 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.022097 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005208 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006957 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.011488 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008550 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008303 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006753 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.011488 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008550 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008303 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006753 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.008446 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006913 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006203 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.006454 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.007742 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006790 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.006454 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.007742 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.008539 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.008387 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.019356 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.022097 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005208 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006957 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006790 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.008446 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006913 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006203 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005821 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.005821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.004624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1729 %
Double Excitation Contribution (+/-): 0.3777 % / 1.4494 %
||T1||/||T2|| : 7.3302
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 | | -0.691249 |
| 7 6 | 1 1 | 71 | | 0.691249 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.028727 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.033021 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.033021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198164
Printed all double excitations greater than 0.027034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6926 %
Double Excitation Contribution (+/-): 1.5622 % / 92.7452 %
||T1||/||T2|| : 0.2457
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 | | 0.075600 |
| 3 2 | 1 1 | 25 | | -0.075600 |
| 6 7 | 1 1 | 86 | | -0.149881 |
| 7 6 | 1 1 | 71 | | 0.149881 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.650187 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.458143 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.458143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.047718
Printed all double excitations greater than 0.194224
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= 0.844935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830953 22.611369
2 0.844842 22.989313
Converged root to diff. 0.000094 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.425752508758450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6723 %
Double Excitation Contribution (+/-): 0.3528 % / 0.9749 %
||T1||/||T2|| : 8.6210
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 | | 0.686728 |
| 7 6 | 1 1 | 71 | | 0.686728 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005589 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005254 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.005467 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004979 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005589 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.005467 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004979 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005254 |
| 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.004685 |
| 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | -0.005779 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005524 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005524 |
| 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.004685 |
| 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | 0.005779 |
| 8 5 6 6 | 1 12 1 1 | 111 122 | (+) 17777 | -0.004774 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006743 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004855 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006743 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004855 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005592 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006434 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012515 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.004839 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.007178 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009558 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.013786 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007181 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009180 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.005591 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.007292 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.021960 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009445 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.006290 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.018040 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008645 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008379 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.018860 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007852 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.008016 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013495 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.016176 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007191 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007132 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007181 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009180 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.005591 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.007292 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.018860 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.008016 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007852 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013495 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.016176 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007191 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007132 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.021960 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.009445 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.006290 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.018040 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008645 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008379 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005592 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006434 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012515 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009558 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.013786 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004839 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.007178 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.008516 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.008366 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.019315 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.022054 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005208 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006956 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.011432 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008534 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008296 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006733 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.011432 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008534 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008296 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006733 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.008395 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006899 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006198 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.006445 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.007736 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006769 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.006445 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.007736 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.008516 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.008366 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.019315 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.022054 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005208 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006956 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006769 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.008395 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006899 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006198 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005783 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.005783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.004609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2061 %
Double Excitation Contribution (+/-): 0.3754 % / 1.4185 %
||T1||/||T2|| : 7.3990
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 | | -0.691363 |
| 7 6 | 1 1 | 71 | | 0.691363 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.027348 |
| 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.032009 |
| 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.032009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026787
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.830953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.830938 22.610968
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.439656398159769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6735 %
Double Excitation Contribution (+/-): 0.3525 % / 0.9740 %
||T1||/||T2|| : 8.6246
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 | | 0.686733 |
| 7 6 | 1 1 | 71 | | 0.686733 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005587 |
| 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005253 |
| 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.005464 |
| 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004978 |
| 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005587 |
| 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.005464 |
| 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004978 |
| 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005253 |
| 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.004683 |
| 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | -0.005777 |
| 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005523 |
| 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005523 |
| 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.004683 |
| 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | 0.005777 |
| 8 5 6 6 | 1 12 1 1 | 111 122 | (+) 17777 | -0.004773 |
| 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006741 |
| 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004854 |
| 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006741 |
| 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004854 |
| 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005591 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006431 |
| 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012510 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.004838 |
| 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.007176 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009551 |
| 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.013777 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007178 |
| 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009176 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.005590 |
| 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.007290 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.021943 |
| 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009442 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.006287 |
| 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.018030 |
| 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008643 |
| 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008377 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.018844 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007850 |
| 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.008014 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013485 |
| 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.016166 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007189 |
| 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007130 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007178 |
| 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009176 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.005590 |
| 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.007290 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.018844 |
| 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.008014 |
| 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007850 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013485 |
| 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.016166 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007189 |
| 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007130 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.021943 |
| 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.009442 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.006287 |
| 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.018030 |
| 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008643 |
| 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008377 |
| 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005591 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006431 |
| 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012510 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009551 |
| 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.013777 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004838 |
| 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.007176 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.008513 |
| 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.008363 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.019309 |
| 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.022048 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005207 |
| 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006955 |
| 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.011426 |
| 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008531 |
| 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008294 |
| 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006731 |
| 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.011426 |
| 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008531 |
| 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008294 |
| 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006731 |
| 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.008390 |
| 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006897 |
| 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006196 |
| 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.006443 |
| 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.007734 |
| 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006767 |
| 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.006443 |
| 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.007734 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.008513 |
| 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.008363 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.019309 |
| 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.022048 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005207 |
| 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006955 |
| 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006767 |
| 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.008390 |
| 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006897 |
| 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006196 |
| 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005777 |
| 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.005777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.004607
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.896539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6861444266 18.6709396156
2 0.7095968072 19.3091113541
3 0.8945649079 24.3423494108
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.584449797930489
@@ 5 2 -198.560997417354940
@@ 5 3 -198.376029316583299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5828 %
Double Excitation Contribution : 4.4172 %
||T1||/||T2|| : 4.6518
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 | | 0.688588 |
| 3 7 | 1 1 | 184 | | -0.688588 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046314 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.046314 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.064120 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.050761 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.064120 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.050761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1944 %
Double Excitation Contribution : 4.8056 %
||T1||/||T2|| : 4.4507
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 | | 0.669817 |
| 3 7 | 1 1 | 184 | | 0.669817 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.047576 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.047576 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.062732 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.048003 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.048101 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.048003 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.062732 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.048101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4639 %
Double Excitation Contribution : 4.5361 %
||T1||/||T2|| : 4.5875
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 | | 0.922965 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.086130 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.057874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042596
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.894565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686140 18.670827
2 0.709592 19.308969
3 0.894563 24.342303
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.376031028210235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5828 %
Double Excitation Contribution : 4.4172 %
||T1||/||T2|| : 4.6518
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 | | 0.688588 |
| 3 7 | 1 1 | 184 | | -0.688588 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046314 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.046314 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.064120 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.050761 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.064120 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.050761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1944 %
Double Excitation Contribution : 4.8056 %
||T1||/||T2|| : 4.4507
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 | | 0.669818 |
| 3 7 | 1 1 | 184 | | 0.669818 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.047576 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.047576 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.062732 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.048003 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.048101 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.048003 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.062732 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.048101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4639 %
Double Excitation Contribution : 4.5361 %
||T1||/||T2|| : 4.5875
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 | | 0.922965 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.086130 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.057874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042596
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= 0.709592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685907 18.664485
2 0.709289 19.300724
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= 0.709289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685907 18.664470
2 0.709288 19.300705
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.561306348968827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6370 %
Double Excitation Contribution : 4.3630 %
||T1||/||T2|| : 4.6819
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 | | 0.688787 |
| 3 7 | 1 1 | 184 | | -0.688787 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046130 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.046130 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.063545 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.050282 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.063545 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.050282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195588
Printed all double excitations greater than 0.041776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2605 %
Double Excitation Contribution : 4.7395 %
||T1||/||T2|| : 4.4832
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 | | 0.670169 |
| 3 7 | 1 1 | 184 | | 0.670169 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.047380 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.047380 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.062107 |
| 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.047391 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.047592 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.047391 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.062107 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.047592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195203
Printed all double excitations greater than 0.043541
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.685907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685882 18.663803
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.584712081592158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6430 %
Double Excitation Contribution : 4.3570 %
||T1||/||T2|| : 4.6852
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 | | 0.688810 |
| 3 7 | 1 1 | 184 | | -0.688810 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046108 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.046108 |
| 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.063476 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.050238 |
| 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.063476 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.050238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195594
Printed all double excitations greater than 0.041747
*******************************************************************************
--------------------------
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= 0.781638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6533983583 17.7798737698
2 0.6745332998 18.3549847829
3 0.7816540584 21.2698889020
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.617195866229707
@@ 5 2 -198.596060924741209
@@ 5 3 -198.488940166142470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7348 %
Double Excitation Contribution (+/-): 0.4430 % / 0.8222 %
||T1||/||T2|| : 8.8340
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 | | 0.692789 |
| 3 7 | 1 1 | 184 | | 0.692789 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.022731 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.022731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5984 %
Double Excitation Contribution (+/-): 0.3855 % / 1.0161 %
||T1||/||T2|| : 8.3873
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 | | -0.697782 |
| 3 7 | 1 1 | 184 | | 0.697782 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.024891 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.024891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0424 %
Double Excitation Contribution (+/-): 0.2372 % / 0.7204 %
||T1||/||T2|| : 10.1699
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 | | 0.796277 |
| 5 1 | 2 3 | 58 | | -0.580528 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.021050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019572
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= 0.781654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653398 17.779875
2 0.674533 18.354986
3 0.781654 21.269889
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.488940159706516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7348 %
Double Excitation Contribution (+/-): 0.4430 % / 0.8222 %
||T1||/||T2|| : 8.8340
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 | | 0.692789 |
| 3 7 | 1 1 | 184 | | 0.692789 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.022731 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.022731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5984 %
Double Excitation Contribution (+/-): 0.3855 % / 1.0161 %
||T1||/||T2|| : 8.3873
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 | | -0.697782 |
| 3 7 | 1 1 | 184 | | 0.697782 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.024891 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.024891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023678
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0424 %
Double Excitation Contribution (+/-): 0.2372 % / 0.7204 %
||T1||/||T2|| : 10.1699
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 | | 0.796277 |
| 5 1 | 2 3 | 58 | | -0.580528 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.021050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019572
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= 0.674533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653232 17.775351
2 0.674386 18.350969
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= 0.674386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653232 17.775338
2 0.674385 18.350956
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.596208993140891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7432 %
Double Excitation Contribution (+/-): 0.4397 % / 0.8171 %
||T1||/||T2|| : 8.8638
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 | | 0.692823 |
| 3 7 | 1 1 | 184 | | 0.692823 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.022685 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.022685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6080 %
Double Excitation Contribution (+/-): 0.3828 % / 1.0092 %
||T1||/||T2|| : 8.4165
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 | | -0.697820 |
| 3 7 | 1 1 | 184 | | 0.697820 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.024732 |
| 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.024732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023597
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.653232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653207 17.774663
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.617387373630351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7448 %
Double Excitation Contribution (+/-): 0.4391 % / 0.8161 %
||T1||/||T2|| : 8.8694
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 | | 0.692830 |
| 3 7 | 1 1 | 184 | | 0.692830 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.022676 |
| 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.022676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022408
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.834769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5919392910 16.1074874752
2 0.7651385952 20.8204802877
3 0.8311731219 22.6173711652
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.678654933569334
@@ 6 2 -198.505455629333170
@@ 6 3 -198.439421102618326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3362 %
Double Excitation Contribution : 4.6638 %
||T1||/||T2|| : 4.5212
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 | | 0.960791 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.064173 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.047415 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.055296 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.051939 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.045417 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.071345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8069 %
Double Excitation Contribution : 5.1931 %
||T1||/||T2|| : 4.2727
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 | | 0.930226 |
| 5 2 | 1 1 | 46 | | 0.237495 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | -0.059411 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.069774 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.057000 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.051025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194738
Printed all double excitations greater than 0.045577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5207 %
Double Excitation Contribution : 7.4793 %
||T1||/||T2|| : 3.5171
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 | | -0.226138 |
| 5 2 | 1 1 | 46 | | 0.791335 |
| 5 2 | 2 1 | 47 | | -0.481010 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.111639 |
| 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.063664 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.069125 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.078532 |
| 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | -0.059655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054697
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.831173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591932 16.107283
2 0.765132 20.820290
3 0.831173 22.617376
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.439420917493408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3362 %
Double Excitation Contribution : 4.6638 %
||T1||/||T2|| : 4.5212
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 | | 0.960790 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.064173 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.047415 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.055296 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.051939 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.045417 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.071345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8069 %
Double Excitation Contribution : 5.1931 %
||T1||/||T2|| : 4.2728
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 | | 0.930234 |
| 5 2 | 1 1 | 46 | | 0.237466 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | -0.059411 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.069774 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.057001 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.051025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194738
Printed all double excitations greater than 0.045577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5206 %
Double Excitation Contribution : 7.4794 %
||T1||/||T2|| : 3.5171
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 | | -0.226102 |
| 5 2 | 1 1 | 46 | | 0.791344 |
| 5 2 | 2 1 | 47 | | -0.481011 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.111639 |
| 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.063665 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.069124 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.078533 |
| 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | -0.059657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054697
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= 0.765132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591850 16.105068
2 0.765062 20.818386
Converged root to diff. 0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.505532594989063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3584 %
Double Excitation Contribution : 4.6416 %
||T1||/||T2|| : 4.5326
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 | | 0.960900 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.064075 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.047250 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.054995 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.051743 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.045212 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.071032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8340 %
Double Excitation Contribution : 5.1660 %
||T1||/||T2|| : 4.2845
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 | | 0.930393 |
| 5 2 | 1 1 | 46 | | 0.237377 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | -0.059335 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.069491 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.056715 |
| 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.050839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194765
Printed all double excitations greater than 0.045458
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591653 16.099706
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591653 16.099697
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 -198.678941237418059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4095 %
Double Excitation Contribution : 4.5905 %
||T1||/||T2|| : 4.5589
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 | | 0.961158 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.063845 |
| 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.046870 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.054304 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.051292 |
| 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.044742 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.070313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042851
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.790671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5789913354 15.7551556829
2 0.7607552384 20.7012030811
3 0.7881353040 21.4462525662
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.691602889086539
@@ 6 2 -198.509838986155643
@@ 6 3 -198.482458920542143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5379 %
Double Excitation Contribution (+/-): 0.4173 % / 1.0449 %
||T1||/||T2|| : 8.2093
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 | | 0.977093 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.032368 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | 0.028117 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.028259 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.028023 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.031581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3910 %
Double Excitation Contribution (+/-): 0.3848 % / 1.2241 %
||T1||/||T2|| : 7.8199
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 | | 0.895385 |
| 5 2 | 1 1 | 46 | | 0.380308 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | -0.029307 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.031193 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.027289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0352 %
Double Excitation Contribution (+/-): 0.4356 % / 1.5291 %
||T1||/||T2|| : 7.0638
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 | | -0.385461 |
| 5 2 | 1 1 | 46 | | 0.712703 |
| 5 2 | 2 1 | 47 | | -0.544037 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.051206 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.029910 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.028219 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.033660 |
| 6 5 2 6 | 4 15 1 1 | 88 125 | (-) 24640 | -0.029385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028034
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.788135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578982 15.754895
2 0.760746 20.700961
3 0.788131 21.446135
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.482463252637388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5379 %
Double Excitation Contribution (+/-): 0.4173 % / 1.0449 %
||T1||/||T2|| : 8.2093
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 | | 0.977093 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.032368 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | 0.028117 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.028259 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.028023 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.031581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3910 %
Double Excitation Contribution (+/-): 0.3848 % / 1.2241 %
||T1||/||T2|| : 7.8200
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 | | 0.895417 |
| 5 2 | 1 1 | 46 | | 0.380251 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | -0.029308 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.031195 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.027290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0352 %
Double Excitation Contribution (+/-): 0.4356 % / 1.5292 %
||T1||/||T2|| : 7.0637
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 | | -0.385391 |
| 5 2 | 1 1 | 46 | | 0.712732 |
| 5 2 | 2 1 | 47 | | -0.544049 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.051206 |
| 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.029909 |
| 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.028219 |
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.033661 |
| 6 5 2 6 | 4 15 1 1 | 88 125 | (-) 24640 | -0.029386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028034
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= 0.760746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578949 15.754015
2 0.760724 20.700361
Converged root to diff. 0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.509869927708394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5407 %
Double Excitation Contribution (+/-): 0.4165 % / 1.0429 %
||T1||/||T2|| : 8.2173
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 | | 0.977111 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.032347 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | 0.028096 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.028208 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.027983 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.031529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3942 %
Double Excitation Contribution (+/-): 0.3840 % / 1.2217 %
||T1||/||T2|| : 7.8279
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 | | 0.895444 |
| 5 2 | 1 1 | 46 | | 0.380233 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | -0.029291 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.031145 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.027243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025344
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578697 15.747146
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578696 15.747123
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 -198.691898078883838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5581 %
Double Excitation Contribution (+/-): 0.4115 % / 1.0304 %
||T1||/||T2|| : 8.2677
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 | | 0.977192 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.032224 |
| 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | 0.027976 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.027837 |
| 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.027713 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.031153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024016
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.834769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5919392910 16.1074874752
2 0.7651385952 20.8204802877
3 0.8311731219 22.6173711652
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.678654933569334
@@ 7 2 -198.505455629333198
@@ 7 3 -198.439421102618326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3362 %
Double Excitation Contribution : 4.6638 %
||T1||/||T2|| : 4.5212
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 | | 0.960791 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.064173 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.047415 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.045417 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.051939 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.055296 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.071345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8069 %
Double Excitation Contribution : 5.1931 %
||T1||/||T2|| : 4.2727
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 | | 0.930226 |
| 5 3 | 1 1 | 54 | | 0.237495 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | -0.059411 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.057000 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.069774 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.051025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194738
Printed all double excitations greater than 0.045577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5207 %
Double Excitation Contribution : 7.4793 %
||T1||/||T2|| : 3.5171
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 | | -0.226138 |
| 5 3 | 1 1 | 54 | | 0.791335 |
| 5 3 | 2 1 | 55 | | -0.481010 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.111639 |
| 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.063664 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.069125 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.078532 |
| 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | -0.059655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054697
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.831173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591932 16.107283
2 0.765132 20.820290
3 0.831173 22.617376
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.439420917493408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3362 %
Double Excitation Contribution : 4.6638 %
||T1||/||T2|| : 4.5212
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 | | 0.960790 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.064173 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.047415 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.045417 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.051939 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.055296 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.071345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8069 %
Double Excitation Contribution : 5.1931 %
||T1||/||T2|| : 4.2728
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 | | 0.930234 |
| 5 3 | 1 1 | 54 | | 0.237466 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | -0.059411 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.057001 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.069774 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.051025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194738
Printed all double excitations greater than 0.045577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5206 %
Double Excitation Contribution : 7.4794 %
||T1||/||T2|| : 3.5171
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 | | -0.226102 |
| 5 3 | 1 1 | 54 | | 0.791344 |
| 5 3 | 2 1 | 55 | | -0.481011 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.111639 |
| 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.063665 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.069124 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.078533 |
| 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | -0.059657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054697
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= 0.765132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591850 16.105068
2 0.765062 20.818386
Converged root to diff. 0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.505532594989063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3584 %
Double Excitation Contribution : 4.6416 %
||T1||/||T2|| : 4.5326
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 | | 0.960900 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.064075 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.047250 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.045212 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.051743 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.054995 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.071032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8340 %
Double Excitation Contribution : 5.1660 %
||T1||/||T2|| : 4.2845
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 | | 0.930393 |
| 5 3 | 1 1 | 54 | | 0.237377 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | -0.059335 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.056715 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.069491 |
| 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.050839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194765
Printed all double excitations greater than 0.045458
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591653 16.099706
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591653 16.099697
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 -198.678941237418059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4095 %
Double Excitation Contribution : 4.5905 %
||T1||/||T2|| : 4.5589
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 | | 0.961158 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.063845 |
| 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.046870 |
| 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.044742 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.051292 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.054304 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.070313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042851
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.790671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5789913354 15.7551556829
2 0.7607552384 20.7012030811
3 0.7881353040 21.4462525662
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.691602889086539
@@ 7 2 -198.509838986155643
@@ 7 3 -198.482458920542143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5379 %
Double Excitation Contribution (+/-): 0.4173 % / 1.0449 %
||T1||/||T2|| : 8.2093
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 | | 0.977093 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.032368 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | 0.028117 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.028023 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.028259 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.031581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3910 %
Double Excitation Contribution (+/-): 0.3848 % / 1.2241 %
||T1||/||T2|| : 7.8199
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 | | 0.895385 |
| 5 3 | 1 1 | 54 | | 0.380308 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | -0.029307 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.027289 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.031193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0352 %
Double Excitation Contribution (+/-): 0.4356 % / 1.5291 %
||T1||/||T2|| : 7.0638
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 | | -0.385461 |
| 5 3 | 1 1 | 54 | | 0.712703 |
| 5 3 | 2 1 | 55 | | -0.544037 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.051206 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.029910 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.028219 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.033660 |
| 7 5 3 7 | 9 18 1 1 | 108 136 | (-) 26838 | -0.029385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028034
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.788135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578982 15.754895
2 0.760746 20.700961
3 0.788131 21.446135
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.482463252637416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5379 %
Double Excitation Contribution (+/-): 0.4173 % / 1.0449 %
||T1||/||T2|| : 8.2093
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 | | 0.977093 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.032368 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | 0.028117 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.028023 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.028259 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.031581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3910 %
Double Excitation Contribution (+/-): 0.3848 % / 1.2241 %
||T1||/||T2|| : 7.8200
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 | | 0.895417 |
| 5 3 | 1 1 | 54 | | 0.380251 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | -0.029308 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.027290 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.031195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0352 %
Double Excitation Contribution (+/-): 0.4356 % / 1.5292 %
||T1||/||T2|| : 7.0637
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 | | -0.385391 |
| 5 3 | 1 1 | 54 | | 0.712732 |
| 5 3 | 2 1 | 55 | | -0.544049 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.051206 |
| 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.029909 |
| 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.028219 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.033661 |
| 7 5 3 7 | 9 18 1 1 | 108 136 | (-) 26838 | -0.029386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028034
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= 0.760746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578949 15.754015
2 0.760724 20.700361
Converged root to diff. 0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.509869927708394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5407 %
Double Excitation Contribution (+/-): 0.4165 % / 1.0429 %
||T1||/||T2|| : 8.2173
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 | | 0.977111 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.032347 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | 0.028096 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.027983 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.028208 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.031529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3942 %
Double Excitation Contribution (+/-): 0.3840 % / 1.2217 %
||T1||/||T2|| : 7.8279
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 | | 0.895444 |
| 5 3 | 1 1 | 54 | | 0.380233 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | -0.029291 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.027243 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.031145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025344
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578697 15.747146
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578696 15.747123
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 -198.691898078883838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5581 %
Double Excitation Contribution (+/-): 0.4115 % / 1.0304 %
||T1||/||T2|| : 8.2677
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 | | 0.977192 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.032224 |
| 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | 0.027976 |
| 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.027713 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.027837 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.031153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024016
*******************************************************************************
--------------------------
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= 1.205687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6866370532 18.6843446671
2 0.6898834033 18.7726823460
3 1.0917652375 29.7084433445
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.583957171340131
@@ 8 2 -198.580710821274721
@@ 8 3 -198.178828987033057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4762 %
Double Excitation Contribution : 4.5238 %
||T1||/||T2|| : 4.5941
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 | | 0.688195 |
| 3 6 | 1 1 | 71 | | 0.688195 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.046659 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.046659 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.048285 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.048285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195424
Printed all double excitations greater than 0.042538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6316 %
Double Excitation Contribution : 4.3684 %
||T1||/||T2|| : 4.6789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.688578 |
| 3 6 | 1 1 | 71 | | -0.688578 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.046602 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.046602 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.047842 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.047842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0562 %
Double Excitation Contribution : 99.9438 %
||T1||/||T2|| : 0.0237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.013114 |
| 2 7 | 3 1 | 88 | | 0.006322 |
| 3 6 | 1 1 | 71 | | 0.013114 |
| 3 6 | 3 1 | 73 | | 0.006322 |
| 6 3 | 1 1 | 40 | | 0.006106 |
| 7 2 | 1 1 | 25 | | 0.006106 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.485325 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.457626 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.485313 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.457616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.004741
Printed all double excitations greater than 0.199944
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= 1.091765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686438 18.678937
2 0.689677 18.767062
3 1.096720 29.843269
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= 1.096720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686450 18.679260
2 0.689689 18.767403
3 1.096512 29.837602
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= 1.096512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686450 18.679246
2 0.689689 18.767389
3 1.096520 29.837840
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.174073747853328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5183 %
Double Excitation Contribution : 4.4817 %
||T1||/||T2|| : 4.6166
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 | | 0.688350 |
| 3 6 | 1 1 | 71 | | 0.688350 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.046527 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.046527 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.047867 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.047867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6728 %
Double Excitation Contribution : 4.3272 %
||T1||/||T2|| : 4.7021
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 | | 0.688728 |
| 3 6 | 1 1 | 71 | | -0.688729 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.046471 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.046471 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.047420 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.047420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195625
Printed all double excitations greater than 0.041604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0574 %
Double Excitation Contribution : 99.9426 %
||T1||/||T2|| : 0.0240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.013100 |
| 2 7 | 3 1 | 88 | | 0.006372 |
| 3 6 | 1 1 | 71 | | 0.013101 |
| 3 6 | 3 1 | 73 | | 0.006372 |
| 6 3 | 1 1 | 40 | | 0.006534 |
| 7 2 | 1 1 | 25 | | 0.006535 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.482650 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.459993 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.482645 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.459989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.004790
Printed all double excitations greater than 0.199943
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= 0.689689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685884 18.663848
2 0.689096 18.751257
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= 0.689096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685883 18.663819
2 0.689095 18.751226
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.581499341901917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6424 %
Double Excitation Contribution : 4.3576 %
||T1||/||T2|| : 4.6849
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 | | 0.688806 |
| 3 6 | 1 1 | 71 | | 0.688806 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.046110 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.046110 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.046637 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.046637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195594
Printed all double excitations greater than 0.041750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7941 %
Double Excitation Contribution : 4.2059 %
||T1||/||T2|| : 4.7724
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 | | 0.689173 |
| 3 6 | 1 1 | 71 | | -0.689173 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.046064 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.046064 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.046192 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.046192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041017
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.685883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685877 18.663658
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.584717400226367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6424 %
Double Excitation Contribution : 4.3576 %
||T1||/||T2|| : 4.6849
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 | | 0.688806 |
| 3 6 | 1 1 | 71 | | 0.688806 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.046110 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.046110 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.046637 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.046637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195594
Printed all double excitations greater than 0.041750
*******************************************************************************
--------------------------
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= 1.197965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6752408208 18.3742374100
2 0.6904924319 18.7892548589
3 1.0807578906 29.4089181978
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.595353403692030
@@ 8 2 -198.580101792613419
@@ 8 3 -198.189836333972096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5528 %
Double Excitation Contribution (+/-): 0.3978 % / 1.0494 %
||T1||/||T2|| : 8.2522
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 | | 0.697610 |
| 3 6 | 1 1 | 71 | | 0.697610 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.006970 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006970 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.008400 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008400 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.009421 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.006136 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005861 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006136 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.005861 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.009421 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.007145 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007145 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.005607 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.005607 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.023640 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.023640 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005858 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007792 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.007792 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005858 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006967 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006967 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.010387 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.006858 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.017493 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007210 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006306 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.007058 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007469 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007941 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008991 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008991 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007058 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007469 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.006858 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006306 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | -0.005458 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.010387 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008507 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008507 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.009501 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.020904 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.005361 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005668 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005248 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.006084 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.005145 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005472 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005157 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.005829 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.005641 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004990 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005613 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006545 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005724 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.005386 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007672 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005525 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.009501 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020904 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005361 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005668 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.006084 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.005145 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005248 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.005157 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.005829 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | -0.005641 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004990 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005472 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006545 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005724 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005613 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.005386 |
| 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005525 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.006046 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.010554 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.007017 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.008771 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.013941 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.006947 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007336 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006256 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.023506 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008923 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | 0.005458 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.017860 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007941 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008527 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.017493 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.020653 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.007210 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.007376 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008222 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.016115 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007601 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006947 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007336 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006256 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.020653 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007376 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008222 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016115 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007601 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.023506 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008923 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.017860 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008527 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006046 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.010554 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008771 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.013941 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.007017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.004812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4450 %
Double Excitation Contribution (+/-): 0.4337 % / 1.1213 %
||T1||/||T2|| : 7.9568
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 | | 0.698615 |
| 3 6 | 1 1 | 71 | | -0.698615 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.006981 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006981 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.008359 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008359 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.009472 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.006588 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.006446 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006588 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.006446 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.009472 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.007133 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007133 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.005966 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.005966 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.023756 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.023756 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.005941 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007991 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.007991 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005941 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007338 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007338 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.012830 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.008353 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.018300 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007932 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005392 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006053 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007569 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007510 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008044 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009091 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009091 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007569 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007510 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.008353 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.005392 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.006053 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | -0.005171 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.012830 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008731 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008731 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.009572 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.020931 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005318 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005833 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005347 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.006164 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.005347 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.004992 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.006023 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (+) 33936 | 0.005013 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.006039 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.005062 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005738 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.005807 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005738 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.005146 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.011692 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.009687 |
| 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | 0.006391 |
| 1 8 6 6 | 9 3 1 1 | 120 113 | (-) 36272 | -0.005186 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.009572 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020931 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005318 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005833 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.006164 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.005347 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.005347 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | -0.004992 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.006023 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (+) 55244 | -0.005012 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | 0.006039 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | 0.005062 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.005806 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005738 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005738 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.009688 |
| 4 5 6 6 | 1 11 1 1 | 112 121 | (-) 58748 | 0.005186 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.006103 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.010642 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.007116 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.008722 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.014170 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.006927 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007282 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.006251 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.023874 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008994 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | -0.005171 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.020573 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.008044 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008746 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.018300 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.021281 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.007933 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.007135 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.008315 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.016097 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007615 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006928 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007282 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006251 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.021281 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007135 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008315 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016097 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007615 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.023874 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008994 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.020573 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008746 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006103 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.010642 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008722 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.014171 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.007117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.004988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1314 %
Double Excitation Contribution (+/-): 0.1513 % / 99.7173 %
||T1||/||T2|| : 0.0363
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 | | 0.018365 |
| 2 7 | 2 1 | 87 | | -0.015094 |
| 3 6 | 1 1 | 71 | | 0.018359 |
| 3 6 | 2 1 | 72 | | -0.015092 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.497828 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.449569 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.497920 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.449654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.007249
Printed all double excitations greater than 0.199869
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= 1.080758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.675013 18.368027
2 0.690281 18.783508
3 1.085811 29.546420
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= 1.085811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.675034 18.368608
2 0.690303 18.784104
3 1.085601 29.540699
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= 1.085601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.675033 18.368584
2 0.690302 18.784079
3 1.085609 29.540937
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.184984735230557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5670 %
Double Excitation Contribution (+/-): 0.3940 % / 1.0390 %
||T1||/||T2|| : 8.2936
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 | | 0.697664 |
| 3 6 | 1 1 | 71 | | 0.697665 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.006957 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006957 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.008392 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008392 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.009383 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.006108 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005834 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006108 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.005834 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.009383 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.007144 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007144 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.005573 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.005573 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.023572 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.023572 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005828 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007762 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.007762 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005828 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006936 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006936 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.010301 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.006781 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.017263 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007195 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006300 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.007036 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007447 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007925 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008967 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008967 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007036 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007447 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.006781 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006300 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | -0.005407 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.010301 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008497 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008497 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.009461 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.020837 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.005362 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005658 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005236 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.006049 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.005132 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005462 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005129 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.005803 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.005620 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004973 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005593 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006487 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005702 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.005327 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007644 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005509 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.009461 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020837 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005362 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005658 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.006049 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.005132 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005236 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.005129 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.005804 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | -0.005620 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004973 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005462 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006487 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005702 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005593 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.005324 |
| 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005509 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.006027 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.010508 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.007000 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.008676 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.013824 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.006897 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007284 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006251 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.023289 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008912 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | 0.005407 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.017713 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007925 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008520 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.017263 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.020441 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.007195 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.007367 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008213 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.015970 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007594 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006897 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007284 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006251 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.020441 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007367 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008213 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.015970 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007594 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.023289 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008912 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.017713 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008520 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006027 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.010508 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008676 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.013824 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.007000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.004788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4609 %
Double Excitation Contribution (+/-): 0.4291 % / 1.1100 %
||T1||/||T2|| : 7.9984
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 | | 0.698673 |
| 3 6 | 1 1 | 71 | | -0.698676 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.006968 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006968 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.008350 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008350 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.009432 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.006557 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.006415 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006557 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.006415 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.009432 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.007131 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007131 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.005928 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.005928 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.023685 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.023685 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.005910 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007960 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.007960 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005910 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007306 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007306 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.012741 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.008270 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.018058 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007916 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005386 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006046 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007546 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007489 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008028 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009067 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009067 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007546 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007489 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.008270 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.005386 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.006046 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | -0.005120 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.012741 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008720 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008720 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.009530 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.020861 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005319 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005822 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005335 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.006129 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.005335 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.004963 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.005997 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (+) 33936 | 0.004968 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.006017 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.005046 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005718 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.005754 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005718 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.005061 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.011565 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.009609 |
| 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | 0.006328 |
| 1 8 6 6 | 9 3 1 1 | 120 113 | (-) 36272 | -0.005149 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.009530 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020860 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005319 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005822 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.006129 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.005335 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.005335 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | -0.004963 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.005997 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (+) 55244 | -0.004968 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | 0.006017 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | 0.005046 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.005754 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005718 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005718 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.009609 |
| 4 5 6 6 | 1 11 1 1 | 112 121 | (-) 58748 | 0.005150 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.006084 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.010594 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.007099 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.008623 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.014047 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.006874 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007227 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.006246 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.023651 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008984 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | -0.005120 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.020419 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.008028 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008737 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.018058 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.021064 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.007916 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.007127 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.008306 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.015948 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007608 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006874 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007227 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006246 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.021064 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007127 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008306 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.015948 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007607 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.023651 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008983 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.020419 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008737 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006084 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.010594 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008623 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.014047 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.007099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.004962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1331 %
Double Excitation Contribution (+/-): 0.1531 % / 99.7139 %
||T1||/||T2|| : 0.0365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.018320 |
| 2 7 | 2 1 | 87 | | -0.015311 |
| 3 6 | 1 1 | 71 | | 0.018314 |
| 3 6 | 2 1 | 72 | | -0.015312 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.494398 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.452453 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.494570 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.452616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.007296
Printed all double excitations greater than 0.199867
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= 0.690302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.674411 18.351659
2 0.689725 18.768383
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= 0.689725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.674409 18.351607
2 0.689723 18.768330
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.580870776299520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6067 %
Double Excitation Contribution (+/-): 0.3832 % / 1.0101 %
||T1||/||T2|| : 8.4127
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 | | 0.697813 |
| 3 6 | 1 1 | 71 | | 0.697813 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.006916 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006916 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.008364 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008364 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.009271 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.006019 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005751 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006019 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.005751 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.009271 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.007137 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007137 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.005475 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.005475 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.023369 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.023369 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005742 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007679 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.007679 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005742 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006847 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006847 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.010063 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.006567 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.016633 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007148 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006277 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.006970 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007379 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007876 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008894 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008894 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006970 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007379 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.006567 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006277 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | -0.005270 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.010063 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008466 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008466 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.009340 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.020637 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.005361 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005627 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005199 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005952 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.005095 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005429 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005052 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.005727 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.005557 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004924 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005535 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006315 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005640 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.005163 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007561 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005461 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.009340 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020637 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005361 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005627 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.005952 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.005095 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005199 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.005052 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.005727 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | -0.005557 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004924 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005429 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006315 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005640 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005535 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.005162 |
| 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005461 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.005968 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.010377 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006949 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.008418 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.013498 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.006763 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007141 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006234 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.022685 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008874 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | 0.005270 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.017311 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007876 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008496 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.016633 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.019852 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.007148 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.007335 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008180 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.015576 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007571 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006763 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007141 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006234 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.019852 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007335 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008180 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.015576 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007571 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.022685 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008874 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.017311 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008495 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005968 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.010377 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008418 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.013498 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.006949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.004721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5056 %
Double Excitation Contribution (+/-): 0.4160 % / 1.0784 %
||T1||/||T2|| : 8.1189
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 | | 0.698841 |
| 3 6 | 1 1 | 71 | | -0.698841 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.006925 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006925 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.008321 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008321 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.009316 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.006468 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.006330 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006468 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.006330 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.009316 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.007125 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007125 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.005826 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.005826 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.023473 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.023473 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.005819 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007873 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.007873 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005819 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007210 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007210 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.012496 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.008045 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.017403 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007860 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005367 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006025 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007472 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007420 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007977 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008991 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.008991 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007472 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007420 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.008045 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.005367 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.006025 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | -0.004989 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.012496 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008687 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008687 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.009407 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.020653 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005319 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005792 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005298 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.006025 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.005298 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.004890 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.005912 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.005947 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004995 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005661 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.005603 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005661 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.011138 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.009287 |
| 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | 0.006140 |
| 1 8 6 6 | 9 3 1 1 | 120 113 | (-) 36272 | -0.005036 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.009407 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020653 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005319 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005792 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.006025 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.005298 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.005298 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | -0.004890 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.005912 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | 0.005947 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | 0.004995 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.005603 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005661 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005661 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.009287 |
| 4 5 6 6 | 1 11 1 1 | 112 121 | (-) 58748 | 0.005036 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.006025 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.010461 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.007047 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.008358 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.013711 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.006734 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007079 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.006228 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.023035 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008946 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | -0.004989 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.019999 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.007977 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008710 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.017403 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.020464 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.007860 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.007097 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.008270 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.015548 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007583 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006734 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007079 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006228 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.020464 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007097 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008270 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.015548 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007583 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.023035 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008946 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.019999 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008710 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006025 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.010461 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008358 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.013711 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.007047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.004890
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.674409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.674390 18.351098
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 -198.596203752937953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6080 %
Double Excitation Contribution (+/-): 0.3828 % / 1.0092 %
||T1||/||T2|| : 8.4166
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 | | 0.697819 |
| 3 6 | 1 1 | 71 | | 0.697819 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.006914 |
| 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006914 |
| 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.008363 |
| 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008363 |
| 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.009268 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.006015 |
| 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005747 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006015 |
| 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.005747 |
| 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.009268 |
| 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.007137 |
| 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007137 |
| 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.005471 |
| 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.005471 |
| 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.023363 |
| 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.023363 |
| 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005736 |
| 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007673 |
| 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.007673 |
| 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005736 |
| 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006842 |
| 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006842 |
| 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.010055 |
| 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.006560 |
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.016618 |
| 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007146 |
| 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006277 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.006967 |
| 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007376 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007874 |
| 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008891 |
| 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008891 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006967 |
| 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007376 |
| 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.006560 |
| 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006277 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | -0.005266 |
| 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.010055 |
| 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008466 |
| 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008466 |
| 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.009337 |
| 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.020630 |
| 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.005362 |
| 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005626 |
| 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005197 |
| 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005947 |
| 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.005093 |
| 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005428 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005049 |
| 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.005725 |
| 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.005556 |
| 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004922 |
| 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005532 |
| 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006312 |
| 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005637 |
| 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.005154 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007557 |
| 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005458 |
| 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.009337 |
| 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020630 |
| 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005362 |
| 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005626 |
| 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.005947 |
| 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.005093 |
| 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005197 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.005049 |
| 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.005725 |
| 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | -0.005556 |
| 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004922 |
| 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005428 |
| 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006312 |
| 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005637 |
| 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005532 |
| 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.005154 |
| 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005458 |
| 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.005965 |
| 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.010373 |
| 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006947 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.008411 |
| 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.013488 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.006756 |
| 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007135 |
| 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006233 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.022671 |
| 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008874 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | 0.005266 |
| 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.017297 |
| 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007874 |
| 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008495 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.016618 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.019838 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.007146 |
| 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.007335 |
| 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008178 |
| 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.015562 |
| 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007570 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006756 |
| 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007135 |
| 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006233 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.019838 |
| 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007335 |
| 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008178 |
| 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.015562 |
| 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007570 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.022671 |
| 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008874 |
| 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.017297 |
| 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008495 |
| 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005965 |
| 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.010373 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008411 |
| 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.013488 |
| 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.006947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.004719
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6399123921
Total MP2 energy: -199.2514462165
Total CC2 energy: -199.2547545772
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8379496 | 22.80177 | 183908.673 | 96.77 |
| ^1Ag | 2 | 0.8921648 | 24.27704 | 195807.543 | 95.92 |
| ^1Ag | 3 | 0.9838308 | 26.77140 | 215925.910 | 96.63 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7985830 | 21.73055 | 175268.711 | 99.00 |
| ^3Ag | 2 | 0.8234182 | 22.40635 | 180719.415 | 98.82 |
| ^3Ag | 3 | 0.9465309 | 25.75642 | 207739.515 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4800486 | 13.06279 | 105358.479 | 97.06 |
| ^1B3u | 2 | 0.7137200 | 19.42131 | 156643.425 | 96.44 |
| ^1B3u | 3 | 0.9488775 | 25.82027 | 208254.544 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4287160 | 11.66596 | 94092.288 | 99.07 |
| ^3B3u | 2 | 0.6893872 | 18.75918 | 151302.998 | 98.73 |
| ^3B3u | 3 | 0.9270161 | 25.22539 | 203456.523 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4800486 | 13.06279 | 105358.479 | 97.06 |
| ^1B2u | 2 | 0.7137200 | 19.42131 | 156643.425 | 96.44 |
| ^1B2u | 3 | 0.9488775 | 25.82027 | 208254.544 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4287160 | 11.66596 | 94092.288 | 99.07 |
| ^3B2u | 2 | 0.6893872 | 18.75918 | 151302.998 | 98.73 |
| ^3B2u | 3 | 0.9270161 | 25.22539 | 203456.523 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8378894 | 22.80013 | 183895.467 | 96.52 |
| ^1B1g | 2 | 0.8379499 | 22.80178 | 183908.739 | 96.33 |
| ^1B1g | 3 | 1.0358762 | 28.18763 | 227348.549 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8234190 | 22.40637 | 180719.571 | 98.82 |
| ^3B1g | 2 | 0.8384045 | 22.81415 | 184008.516 | 98.70 |
| ^3B1g | 3 | 1.0283901 | 27.98392 | 225705.526 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6782940 | 18.45732 | 148868.334 | 96.45 |
| ^1B1u | 2 | 0.6965557 | 18.95424 | 152876.296 | 96.05 |
| ^1B1u | 3 | 0.8924245 | 24.28411 | 195864.539 | 96.63 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6467713 | 17.59954 | 141949.883 | 98.90 |
| ^3B1u | 2 | 0.6669878 | 18.14966 | 146386.898 | 98.79 |
| ^3B1u | 3 | 0.7863790 | 21.39846 | 172590.235 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5846853 | 15.91010 | 128323.580 | 96.32 |
| ^1B2g | 2 | 0.7580785 | 20.62837 | 166379.008 | 96.15 |
| ^1B2g | 3 | 0.8355221 | 22.73571 | 183375.904 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5718134 | 15.55983 | 125498.536 | 98.76 |
| ^3B2g | 2 | 0.7545014 | 20.53103 | 165593.923 | 98.69 |
| ^3B2g | 3 | 0.7908566 | 21.52030 | 173572.950 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5846853 | 15.91010 | 128323.580 | 96.32 |
| ^1B3g | 2 | 0.7580785 | 20.62837 | 166379.008 | 96.15 |
| ^1B3g | 3 | 0.8355221 | 22.73571 | 183375.904 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5718134 | 15.55983 | 125498.536 | 98.76 |
| ^3B3g | 2 | 0.7545014 | 20.53103 | 165593.923 | 98.69 |
| ^3B3g | 3 | 0.7908566 | 21.52030 | 173572.950 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6782935 | 18.45731 | 148868.223 | 96.45 |
| ^1Au | 2 | 0.6812516 | 18.53780 | 149517.433 | 96.56 |
| ^1Au | 3 | 1.1961923 | 32.55005 | 262533.870 | 94.87 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6669884 | 18.14968 | 146387.029 | 98.79 |
| ^3Au | 2 | 0.6819921 | 18.55795 | 149679.974 | 98.70 |
| ^3Au | 3 | 1.1891723 | 32.35902 | 260993.142 | 98.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4168050000
2 ^1Ag -198.3625897563
3 ^1Ag -198.2709237323
1 ^3Ag -198.4561715650
2 ^3Ag -198.4313363299
3 ^3Ag -198.3082236923
1 ^1B3u -198.7747060198
2 ^1B3u -198.5410346091
3 ^1B3u -198.3058770493
1 ^3B3u -198.8260385627
2 ^3B3u -198.5653673878
3 ^3B3u -198.3277384393
1 ^1B2u -198.7747060198
2 ^1B2u -198.5410346091
3 ^1B2u -198.3058770493
1 ^3B2u -198.8260385627
2 ^3B2u -198.5653673878
3 ^3B2u -198.3277384393
1 ^1B1g -198.4168651700
2 ^1B1g -198.4168046991
3 ^1B1g -198.2188783589
1 ^3B1g -198.4313356168
2 ^3B1g -198.4163500795
3 ^3B1g -198.2263645218
1 ^1B1u -198.5764605305
2 ^1B1u -198.5581989136
3 ^1B1u -198.3623300649
1 ^3B1u -198.6079833147
2 ^3B1u -198.5877667875
3 ^3B1u -198.4683755995
1 ^1B2g -198.6700693189
2 ^1B2g -198.4966760305
3 ^1B2g -198.4192324746
1 ^3B2g -198.6829411669
2 ^3B2g -198.5002531416
3 ^3B2g -198.4638980177
1 ^1B3g -198.6700693189
2 ^1B3g -198.4966760305
3 ^1B3g -198.4192324746
1 ^3B3g -198.6829411669
2 ^3B3g -198.5002531416
3 ^3B3g -198.4638980177
1 ^1Au -198.5764610407
2 ^1Au -198.5735030211
3 ^1Au -198.0585622405
1 ^3Au -198.5877661901
2 ^3Au -198.5727624296
3 ^3Au -198.0655823128
Total SCF energy: -198.6399123921
Total RSTAR energy: -199.2547545772
Total CCSD energy: -199.2555784155
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8440490 | 22.96774 | 185247.331 | 96.74 |
| ^1Ag | 2 | 0.9050311 | 24.62715 | 198631.368 | 96.06 |
| ^1Ag | 3 | 0.9890359 | 26.91303 | 217068.279 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8024744 | 21.83644 | 176122.771 | 99.12 |
| ^3Ag | 2 | 0.8293110 | 22.56670 | 182012.716 | 98.96 |
| ^3Ag | 3 | 0.9497011 | 25.84268 | 208435.304 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4832699 | 13.15044 | 106065.489 | 96.93 |
| ^1B3u | 2 | 0.7195233 | 19.57923 | 157917.116 | 96.34 |
| ^1B3u | 3 | 0.9570736 | 26.04330 | 210053.369 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4290140 | 11.67406 | 94157.683 | 99.06 |
| ^3B3u | 2 | 0.6946744 | 18.90305 | 152463.409 | 98.80 |
| ^3B3u | 3 | 0.9330842 | 25.39051 | 204788.302 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4832699 | 13.15044 | 106065.489 | 96.93 |
| ^1B2u | 2 | 0.7195233 | 19.57923 | 157917.116 | 96.34 |
| ^1B2u | 3 | 0.9570736 | 26.04330 | 210053.369 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4290140 | 11.67406 | 94157.683 | 99.06 |
| ^3B2u | 2 | 0.6946744 | 18.90305 | 152463.409 | 98.80 |
| ^3B2u | 3 | 0.9330842 | 25.39051 | 204788.302 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8440491 | 22.96775 | 185247.369 | 96.31 |
| ^1B1g | 2 | 0.8448081 | 22.98840 | 185413.947 | 96.69 |
| ^1B1g | 3 | 1.0444281 | 28.42034 | 229225.476 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8293096 | 22.56666 | 182012.416 | 98.96 |
| ^3B1g | 2 | 0.8443889 | 22.97699 | 185321.943 | 98.81 |
| ^3B1g | 3 | 1.0377595 | 28.23887 | 227761.884 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6847480 | 18.63294 | 150284.819 | 96.55 |
| ^1B1u | 2 | 0.7079248 | 19.26361 | 155371.530 | 96.33 |
| ^1B1u | 3 | 0.8965391 | 24.39607 | 196767.580 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6509499 | 17.71325 | 142866.982 | 99.01 |
| ^3B1u | 2 | 0.6728235 | 18.30846 | 147667.682 | 98.91 |
| ^3B1u | 3 | 0.7816380 | 21.26945 | 171549.709 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5914244 | 16.09348 | 129802.655 | 96.38 |
| ^1B2g | 2 | 0.7646509 | 20.80721 | 167821.469 | 96.10 |
| ^1B2g | 3 | 0.8347694 | 22.71523 | 183210.715 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5776583 | 15.71888 | 126781.343 | 98.87 |
| ^3B2g | 2 | 0.7596847 | 20.67207 | 166731.520 | 98.79 |
| ^3B2g | 3 | 0.7906712 | 21.51526 | 173532.279 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5914244 | 16.09348 | 129802.655 | 96.38 |
| ^1B3g | 2 | 0.7646509 | 20.80721 | 167821.469 | 96.10 |
| ^1B3g | 3 | 0.8347694 | 22.71523 | 183210.715 | 94.75 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5776583 | 15.71888 | 126781.343 | 98.87 |
| ^3B3g | 2 | 0.7596847 | 20.67207 | 166731.520 | 98.79 |
| ^3B3g | 3 | 0.7906712 | 21.51526 | 173532.279 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6847479 | 18.63294 | 150284.801 | 96.55 |
| ^1Au | 2 | 0.6879079 | 18.71893 | 150978.341 | 96.69 |
| ^1Au | 3 | 1.2056869 | 32.80841 | 264617.679 | 94.81 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6728238 | 18.30847 | 147667.751 | 98.91 |
| ^3Au | 2 | 0.6884349 | 18.73327 | 151094.001 | 98.84 |
| ^3Au | 3 | 1.1979655 | 32.59830 | 262923.023 | 98.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4115294636
2 ^1Ag -198.3505473022
3 ^1Ag -198.2665425557
1 ^3Ag -198.4531040155
2 ^3Ag -198.4262674522
3 ^3Ag -198.3058772849
1 ^1B3u -198.7723084854
2 ^1B3u -198.5360550879
3 ^1B3u -198.2985048368
1 ^3B3u -198.8265644401
2 ^3B3u -198.5609040025
3 ^3B3u -198.3224942452
1 ^1B2u -198.7723084854
2 ^1B2u -198.5360550879
3 ^1B2u -198.2985048368
1 ^3B2u -198.8265644401
2 ^3B2u -198.5609040025
3 ^3B2u -198.3224942452
1 ^1B1g -198.4115292892
2 ^1B1g -198.4107703030
3 ^1B1g -198.2111502872
1 ^3B1g -198.4262688202
2 ^3B1g -198.4111895039
3 ^3B1g -198.2178189051
1 ^1B1u -198.5708303917
2 ^1B1u -198.5476536311
3 ^1B1u -198.3590393454
1 ^3B1u -198.6046285418
2 ^3B1u -198.5827549444
3 ^3B1u -198.4739404222
1 ^1B2g -198.6641539980
2 ^1B2g -198.4909275332
3 ^1B2g -198.4208089700
1 ^3B2g -198.6779201091
2 ^3B2g -198.4958937077
3 ^3B2g -198.4649071676
1 ^1B3g -198.6641539980
2 ^1B3g -198.4909275332
3 ^1B3g -198.4208089700
1 ^3B3g -198.6779201091
2 ^3B3g -198.4958937077
3 ^3B3g -198.4649071676
1 ^1Au -198.5708304710
2 ^1Au -198.5676704700
3 ^1Au -198.0498915449
1 ^3Au -198.5827546317
2 ^3Au -198.5671434864
3 ^3Au -198.0576129640
Total SCF energy: -198.6399123921
Total RSTAR energy: -199.2555784155
Total CC3 energy: -199.2705942245
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8444162 | 22.97773 | 185327.943 | 95.50 |
| ^1Ag | 2 | 0.9037864 | 24.59328 | 198358.177 | 93.64 |
| ^1Ag | 3 | 0.9872756 | 26.86513 | 216681.940 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8049340 | 21.90337 | 176662.593 | 98.89 |
| ^3Ag | 2 | 0.8309337 | 22.61086 | 182368.874 | 98.67 |
| ^3Ag | 3 | 0.9493669 | 25.83359 | 208361.940 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4832681 | 13.15040 | 106065.096 | 96.34 |
| ^1B3u | 2 | 0.7184785 | 19.55079 | 157687.799 | 95.23 |
| ^1B3u | 3 | 0.9543765 | 25.96991 | 209461.431 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4292994 | 11.68183 | 94220.322 | 98.87 |
| ^3B3u | 2 | 0.6941534 | 18.88887 | 152349.052 | 98.40 |
| ^3B3u | 3 | 0.9309833 | 25.33334 | 204327.219 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4832681 | 13.15040 | 106065.096 | 96.34 |
| ^1B2u | 2 | 0.7184785 | 19.55079 | 157687.799 | 95.23 |
| ^1B2u | 3 | 0.9543765 | 25.96991 | 209461.431 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4292994 | 11.68183 | 94220.322 | 98.87 |
| ^3B2u | 2 | 0.6941534 | 18.88887 | 152349.052 | 98.40 |
| ^3B2u | 3 | 0.9309833 | 25.33334 | 204327.219 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8444148 | 22.97769 | 185327.617 | 94.81 |
| ^1B1g | 2 | 0.8460426 | 23.02199 | 185684.887 | 95.79 |
| ^1B1g | 3 | 0.9873645 | 26.86755 | 216701.448 | 1.26 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8309378 | 22.61097 | 182369.771 | 98.67 |
| ^3B1g | 2 | 0.8448417 | 22.98931 | 185421.322 | 98.21 |
| ^3B1g | 3 | 0.9471154 | 25.77232 | 207867.803 | 5.69 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6858821 | 18.66380 | 150533.729 | 95.64 |
| ^1B1u | 2 | 0.7092879 | 19.30070 | 155670.694 | 95.26 |
| ^1B1u | 3 | 0.8945632 | 24.34230 | 196333.926 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6532069 | 17.77466 | 143362.331 | 98.74 |
| ^3B1u | 2 | 0.6743852 | 18.35096 | 148010.449 | 98.61 |
| ^3B1u | 3 | 0.7816541 | 21.26989 | 171553.236 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5916530 | 16.09970 | 129852.820 | 95.41 |
| ^1B2g | 2 | 0.7650616 | 20.81839 | 167911.618 | 94.83 |
| ^1B2g | 3 | 0.8311733 | 22.61738 | 182421.453 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5786961 | 15.74712 | 127009.122 | 98.56 |
| ^3B2g | 2 | 0.7607243 | 20.70036 | 166959.683 | 98.39 |
| ^3B2g | 3 | 0.7881310 | 21.44613 | 172974.753 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5916530 | 16.09970 | 129852.820 | 95.41 |
| ^1B3g | 2 | 0.7650616 | 20.81839 | 167911.618 | 94.83 |
| ^1B3g | 3 | 0.8311733 | 22.61738 | 182421.453 | 92.52 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5786961 | 15.74712 | 127009.122 | 98.56 |
| ^3B3g | 2 | 0.7607243 | 20.70036 | 166959.683 | 98.39 |
| ^3B3g | 3 | 0.7881310 | 21.44613 | 172974.753 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6858768 | 18.66366 | 150532.562 | 95.64 |
| ^1Au | 2 | 0.6890949 | 18.75123 | 151238.844 | 95.79 |
| ^1Au | 3 | 1.0965205 | 29.83784 | 240658.425 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6743905 | 18.35110 | 148011.599 | 98.61 |
| ^3Au | 2 | 0.6897234 | 18.76833 | 151376.798 | 98.51 |
| ^3Au | 3 | 1.0856095 | 29.54094 | 238263.740 | 0.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4261779760
2 ^1Ag -198.3668078605
3 ^1Ag -198.2833186527
1 ^3Ag -198.4656602159
2 ^3Ag -198.4396604872
3 ^3Ag -198.3212273632
1 ^1B3u -198.7873260857
2 ^1B3u -198.5521157390
3 ^1B3u -198.3162177124
1 ^3B3u -198.8412948466
2 ^3B3u -198.5764408617
3 ^3B3u -198.3396109060
1 ^1B2u -198.7873260857
2 ^1B2u -198.5521157390
3 ^1B2u -198.3162177124
1 ^3B2u -198.8412948466
2 ^3B2u -198.5764408617
3 ^3B2u -198.3396109060
1 ^1B1g -198.4261794610
2 ^1B1g -198.4245516190
3 ^1B1g -198.2832297670
1 ^3B1g -198.4396563982
2 ^3B1g -198.4257525088
3 ^3B1g -198.3234788154
1 ^1B1u -198.5847120816
2 ^1B1u -198.5613063490
3 ^1B1u -198.3760310282
1 ^3B1u -198.6173873736
2 ^3B1u -198.5962089931
3 ^3B1u -198.4889401597
1 ^1B2g -198.6789412374
2 ^1B2g -198.5055325950
3 ^1B2g -198.4394209175
1 ^3B2g -198.6918980789
2 ^3B2g -198.5098699277
3 ^3B2g -198.4824632526
1 ^1B3g -198.6789412374
2 ^1B3g -198.5055325950
3 ^1B3g -198.4394209175
1 ^3B3g -198.6918980789
2 ^3B3g -198.5098699277
3 ^3B3g -198.4824632526
1 ^1Au -198.5847174002
2 ^1Au -198.5814993419
3 ^1Au -198.1740737479
1 ^3Au -198.5962037529
2 ^3Au -198.5808707763
3 ^3Au -198.1849847352
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 134556.510 33723.280
Date and time (Linux) : Thu Jan 23 05:23:36 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 37 hours 22 minutes 40 seconds
Total wall time used in DALTON: 9 hours 22 minutes 4 seconds
Date and time (Linux) : Thu Jan 23 05:23:36 2020
Host name : nazare013.cluster
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