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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 20:05:06 2020
Host name : nazare092.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.95000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.602771 0.000000 1.000000 0.000000
IC 9.602771 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 52628.46 MHz ( 1.755496 cm-1)
@ Nuclear repulsion energy : 42.631578947368 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
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 2.60 seconds
Total CPU time used in HERMIT: 2.81 seconds
Total wall time used in HERMIT: 0.72 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.404829 -2.061090 -0.736824
Huckel EHT eigenvalues for symmetry : 2
-0.876919
Huckel EHT eigenvalues for symmetry : 3
-0.876919
Huckel EHT eigenvalues for symmetry : 5
-26.403944 -1.343428 -0.420285
Huckel EHT eigenvalues for symmetry : 6
-0.583081
Huckel EHT eigenvalues for symmetry : 7
-0.583081
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:05:06 2020
Host name : nazare092.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.25 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -198.123504949 4.05D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989906
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.524557483 9.28D-01 -4.01D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.984881
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.551311361 2.28D-01 -2.68D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992151
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.553600297 5.97D-02 -2.29D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989744
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.553765502 7.05D-03 -1.65D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990285
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.553767950 7.66D-04 -2.45D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990231
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.553767983 8.61D-05 -3.36D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990235
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.553767984 9.50D-06 -5.05D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.990235
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.553767984 9.03D-07 -5.17D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.553767983859 9.03D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.38150258 -2.16449631 -0.92774043 0.46394725 0.61442277
1.34799069 1.86653033 2.03821150 2.73175606 4.14889835
4.83529663 5.09685119 5.16341732 5.38276364 7.13050211
11.01155138 11.09662673 11.74848559 11.83355345 14.58348965
14.85159348 15.25125799 15.67431912
2 B3u -0.98273533 0.53212016 1.64237528 2.06915807 4.17601295
4.32692197 5.11272420 5.85305231 11.18424171 11.79519602
14.42446131 14.90274095 15.06814940 16.51420889 31.49818456
33.90000542
3 B2u -0.98273533 0.53212016 1.64237528 2.06915807 4.17601295
4.32692197 5.11272420 5.85305231 11.18424171 11.79519602
14.42446131 14.90274095 15.06814940 16.51420889 31.49818456
33.90000542
4 B1g 1.34799069 4.14889835 5.16341732 11.09662673 11.74848559
14.85159348 15.25125799 31.13517319
5 B1u -26.38040669 -1.34531957 0.39757066 0.82928348 1.00977177
1.87494520 1.92639380 2.51887128 3.98694195 4.77953470
5.37009505 5.47930074 5.75856960 6.82348693 8.65678575
11.44410251 12.02268450 12.92243115 14.24943790 15.29302301
15.32336581 15.67566603
6 B2g -0.52765442 0.68495277 2.17427731 2.61356239 4.79510888
5.12871986 5.60605727 7.37921909 12.75217001 13.75392770
14.46359550 15.29861399 15.71547449 18.31313061 31.64019617
34.70226102
7 B3g -0.52765442 0.68495277 2.17427731 2.61356239 4.79510888
5.12871986 5.60605727 7.37921909 12.75217001 13.75392770
14.46359550 15.29861399 15.71547449 18.31313061 31.64019617
34.70226102
8 Au 1.87494520 5.37009505 5.75856960 12.02268450 14.24943790
15.29302301 15.67566603 31.47762342
E(LUMO) : 0.39757066 au (symmetry 5)
- E(HOMO) : -0.52765442 au (symmetry 6)
------------------------------------------
gap : 0.92522509 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.645 0.350
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.553767983859
@ Nuclear repulsion: 42.631578947368
@ Electronic energy: -241.185346931227
@ Final gradient norm: 0.000000902807
Date and time (Linux) : Wed Jan 22 20:05:07 2020
Host name : nazare092.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7085 -0.0094 0.0031 0.0870 -0.0141 0.0000 0.1701
2 F :s 0.0066 0.6157 0.2521 0.0671 -0.0252 0.0000 0.9643
3 F :s -0.0002 0.0080 -0.0278 -0.8683 0.2132 -0.0000 -1.8069
4 F :s -0.0020 -0.0416 0.0388 0.0735 -0.0154 0.0000 1.7668
5 F :s -0.0023 -0.0919 0.1908 3.0336 -0.3436 0.0000 2.9277
6 F :pz -0.0093 -0.2536 0.6605 -0.1532 -0.1478 0.0000 -0.1648
7 F :pz 0.0047 -0.0125 -0.0026 0.1364 0.4479 0.0000 -0.6070
8 F :pz 0.0049 0.0595 -0.0250 -0.6393 -2.2409 -0.0000 2.9907
9 F :pz 0.0021 0.0513 -0.0641 0.2387 1.5481 -0.0000 -0.9577
10 F :dxx -0.0006 0.0002 0.0014 -0.0312 0.0042 -0.0048 -0.0609
11 F :dyy -0.0006 0.0002 0.0014 -0.0312 0.0042 0.0048 -0.0609
12 F :dzz -0.0001 0.0034 -0.0035 -0.0330 0.0083 0.0000 -0.0508
13 F :dxx 0.0008 -0.0041 0.0020 -0.0590 0.0078 -0.0254 -0.1377
14 F :dyy 0.0008 -0.0041 0.0020 -0.0590 0.0078 0.0254 -0.1377
15 F :dzz -0.0011 0.0129 -0.0156 -0.0648 0.0472 -0.0000 -0.1441
16 F :dxx -0.0001 0.0003 -0.0104 -0.5734 0.1561 -0.3176 -1.1638
17 F :dyy -0.0001 0.0003 -0.0104 -0.5734 0.1561 0.3176 -1.1638
18 F :dzz 0.0002 0.0116 -0.0287 -0.5775 0.1056 -0.0000 -0.7077
19 F :fxxz -0.0002 0.0004 -0.0005 0.0037 0.0122 0.0010 -0.0131
20 F :fyyz -0.0002 0.0004 -0.0005 0.0037 0.0122 -0.0010 -0.0131
21 F :fzzz -0.0002 -0.0014 0.0015 0.0030 0.0103 0.0000 -0.0138
22 F :fxxz -0.0001 -0.0018 -0.0026 0.0619 0.2362 0.0022 -0.3089
23 F :fyyz -0.0001 -0.0018 -0.0026 0.0619 0.2362 -0.0022 -0.3089
24 F :fzzz -0.0003 -0.0070 0.0028 0.0668 0.2378 0.0000 -0.3330
25 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 0.0064 -0.0181
26 F :g500 -0.0003 0.0006 -0.0002 -0.0205 0.0029 -0.0000 -0.0363
27 F :g500 -0.0001 0.0001 -0.0001 -0.0217 0.0074 0.0062 -0.0513
28 F :g500 -0.0001 0.0003 -0.0001 -0.0102 0.0015 -0.0064 -0.0181
29 F :g500 -0.0001 0.0001 -0.0001 -0.0217 0.0074 -0.0062 -0.0513
30 F :g500 0.0001 0.0005 -0.0005 -0.0106 0.0019 0.0000 -0.0203
Orbital 8 9 10 11 12 13
1 F :s -0.1533 -0.0474 0.0000 0.2516 0.3189 0.0000
2 F :s -0.9159 -0.2560 0.0000 0.6942 0.6124 0.0000
3 F :s 1.4075 0.6189 -0.0000 -3.5889 -4.3080 -0.0000
4 F :s -1.9033 -2.6028 0.0000 5.5653 7.4047 0.0000
5 F :s -1.9576 0.3408 0.0000 2.0939 2.0019 0.0000
6 F :pz -0.4726 0.2077 0.0000 -0.2123 -0.0945 0.0000
7 F :pz -0.9767 1.8517 0.0000 -0.4263 0.4138 -0.0000
8 F :pz 4.6997 -6.4164 -0.0000 3.6674 -3.0956 -0.0000
9 F :pz -0.8540 0.0496 -0.0000 -0.6192 0.4671 -0.0000
10 F :dxx 0.0469 0.0198 0.0141 -0.0762 -0.1522 0.0711
11 F :dyy 0.0469 0.0198 -0.0141 -0.0762 -0.1522 -0.0711
12 F :dzz 0.0536 0.0082 -0.0000 -0.1594 -0.1030 0.0000
13 F :dxx 0.0965 0.0178 0.0031 -0.2325 -0.3356 0.0180
14 F :dyy 0.0965 0.0178 -0.0031 -0.2325 -0.3356 -0.0180
15 F :dzz 0.0848 0.1053 -0.0000 -0.4417 -0.2712 -0.0000
16 F :dxx 0.6232 -0.1755 -0.1151 -1.1575 -0.9656 -0.2053
17 F :dyy 0.6232 -0.1755 0.1151 -1.1575 -0.9656 0.2053
18 F :dzz 1.0300 1.0696 -0.0000 -0.6891 -1.3686 -0.0000
19 F :fxxz -0.0244 0.0148 0.0248 -0.0376 0.0409 -0.0109
20 F :fyyz -0.0244 0.0148 -0.0248 -0.0376 0.0409 0.0109
21 F :fzzz -0.0210 0.0260 0.0000 -0.0247 0.0310 0.0000
22 F :fxxz -0.4822 0.7824 -0.3066 -0.5028 0.4255 0.0852
23 F :fyyz -0.4822 0.7824 0.3066 -0.5028 0.4255 -0.0852
24 F :fzzz -0.5141 0.7409 0.0000 -0.4788 0.4807 0.0000
25 F :g500 0.0186 0.0136 0.0113 -0.0218 -0.0581 0.0458
26 F :g500 0.0371 0.0272 -0.0000 -0.0435 -0.1162 -0.0000
27 F :g500 0.0269 0.0017 0.0092 -0.1098 -0.0811 0.0561
28 F :g500 0.0186 0.0136 -0.0113 -0.0218 -0.0581 -0.0458
29 F :g500 0.0269 0.0017 -0.0092 -0.1098 -0.0811 -0.0561
30 F :g500 0.0158 -0.0102 -0.0000 -0.0632 -0.0302 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6715 -0.2809 0.1563 -0.7027 -0.0000 0.3269 0.5524
2 F :px -0.0017 0.4830 -0.1176 -1.6084 0.0000 -0.1209 -1.2680
3 F :px -0.0059 -2.2979 0.6145 6.8743 0.0000 0.8503 6.8245
4 F :px -0.0573 1.0300 -0.1535 -0.6554 0.0000 -0.1723 -0.6536
5 F :dxz -0.0047 0.0030 0.0116 0.0036 -0.0000 0.0906 -0.0316
6 F :dxz -0.0121 0.0100 0.0664 0.0016 0.0000 0.0420 -0.0525
7 F :dxz -0.0175 0.0129 0.6706 0.0698 0.0000 -0.3868 0.1125
8 F :fxxx -0.0002 0.0126 -0.0010 -0.0322 0.0135 -0.0176 -0.0703
9 F :fxyy -0.0002 0.0126 -0.0010 -0.0322 -0.0405 -0.0176 -0.0703
10 F :fxzz 0.0021 0.0100 -0.0042 -0.0317 -0.0000 -0.0056 -0.0726
11 F :fxxx -0.0011 0.2420 -0.0550 -0.7545 -0.1416 -0.1040 -1.0512
12 F :fxyy -0.0011 0.2420 -0.0550 -0.7545 0.4249 -0.1040 -1.0512
13 F :fxzz 0.0051 0.2382 -0.0425 -0.7593 0.0000 -0.3793 -0.9251
14 F :g500 -0.0003 -0.0005 -0.0148 0.0010 0.0027 0.0650 -0.0166
15 F :g500 -0.0003 -0.0005 -0.0148 0.0010 -0.0082 0.0650 -0.0166
16 F :g500 -0.0014 0.0008 -0.0104 0.0009 -0.0000 0.0530 -0.0188
Orbital 8 9 10 11
1 F :px 0.0135 0.0000 -1.1370 5.1169
2 F :px 0.2410 -0.0000 0.4903 -2.4402
3 F :px -0.5277 -0.0000 1.5262 -5.5351
4 F :px -0.0149 -0.0000 0.1989 -1.0513
5 F :dxz -0.1186 0.0000 0.0383 0.0117
6 F :dxz 0.0127 -0.0000 -0.1279 -0.4101
7 F :dxz 0.4763 0.0000 -0.1276 -0.0341
8 F :fxxx -0.0069 0.0008 -0.0701 0.0120
9 F :fxyy -0.0069 -0.0023 -0.0701 0.0120
10 F :fxzz 0.0415 0.0000 0.1536 0.1472
11 F :fxxx 0.2096 -0.0140 -0.1454 0.5509
12 F :fxyy 0.2096 0.0419 -0.1454 0.5509
13 F :fxzz -0.3305 0.0000 -0.2068 0.4894
14 F :g500 -0.0747 -0.1378 0.1700 0.0783
15 F :g500 -0.0747 0.4133 0.1700 0.0783
16 F :g500 -0.0970 0.0000 -0.1369 0.0301
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6715 -0.2809 0.1563 -0.7027 -0.0000 0.3269 0.5524
2 F :py -0.0017 0.4830 -0.1176 -1.6084 0.0000 -0.1209 -1.2680
3 F :py -0.0059 -2.2979 0.6145 6.8743 0.0000 0.8503 6.8245
4 F :py -0.0573 1.0300 -0.1535 -0.6554 0.0000 -0.1723 -0.6536
5 F :dyz -0.0047 0.0030 0.0116 0.0036 -0.0000 0.0906 -0.0316
6 F :dyz -0.0121 0.0100 0.0664 0.0016 0.0000 0.0420 -0.0525
7 F :dyz -0.0175 0.0129 0.6706 0.0698 0.0000 -0.3868 0.1125
8 F :fxxy -0.0002 0.0126 -0.0010 -0.0322 -0.0405 -0.0176 -0.0703
9 F :fyyy -0.0002 0.0126 -0.0010 -0.0322 0.0135 -0.0176 -0.0703
10 F :fyzz 0.0021 0.0100 -0.0042 -0.0317 -0.0000 -0.0056 -0.0726
11 F :fxxy -0.0011 0.2420 -0.0550 -0.7545 0.4249 -0.1040 -1.0512
12 F :fyyy -0.0011 0.2420 -0.0550 -0.7545 -0.1416 -0.1040 -1.0512
13 F :fyzz 0.0051 0.2382 -0.0425 -0.7593 0.0000 -0.3793 -0.9251
14 F :g500 -0.0003 -0.0005 -0.0148 0.0010 -0.0082 0.0650 -0.0166
15 F :g500 -0.0003 -0.0005 -0.0148 0.0010 0.0027 0.0650 -0.0166
16 F :g500 -0.0014 0.0008 -0.0104 0.0009 -0.0000 0.0530 -0.0188
Orbital 8 9 10 11
1 F :py 0.0135 0.0000 -1.1370 5.1169
2 F :py 0.2410 -0.0000 0.4903 -2.4402
3 F :py -0.5277 -0.0000 1.5262 -5.5351
4 F :py -0.0149 -0.0000 0.1989 -1.0513
5 F :dyz -0.1186 0.0000 0.0383 0.0117
6 F :dyz 0.0127 -0.0000 -0.1279 -0.4101
7 F :dyz 0.4763 -0.0000 -0.1276 -0.0341
8 F :fxxy -0.0069 -0.0023 -0.0701 0.0120
9 F :fyyy -0.0069 0.0008 -0.0701 0.0120
10 F :fyzz 0.0415 0.0000 0.1536 0.1472
11 F :fxxy 0.2096 0.0419 -0.1454 0.5509
12 F :fyyy 0.2096 -0.0140 -0.1454 0.5509
13 F :fyzz -0.3305 0.0000 -0.2068 0.4894
14 F :g500 -0.0747 0.4133 0.1700 0.0783
15 F :g500 -0.0747 -0.1378 0.1700 0.0783
16 F :g500 -0.0970 0.0000 -0.1369 0.0301
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0097 -0.0282 0.1423 -0.0137 0.0000 -0.1778 -0.0417
2 F :dxy 0.0508 -0.0062 0.0359 -0.1705 -0.0000 3.9465 0.7086
3 F :dxy 0.6353 0.2303 -0.4106 0.0321 -0.0000 0.1018 -0.0140
4 F :fxyz -0.0021 -0.0496 -0.0217 -0.1053 0.0000 -0.1382 0.8020
5 F :fxyz -0.0044 0.6132 0.1705 0.1200 0.0000 0.0463 -0.3172
6 F :g500 -0.0127 -0.0226 0.0916 -0.0580 -0.2027 -0.5039 -0.1024
7 F :g500 -0.0127 -0.0226 0.0916 -0.0580 0.2027 -0.5039 -0.1024
8 F :g500 -0.0123 -0.0184 0.1121 0.4264 0.0000 -0.4724 -0.0252
Orbital 8
1 F :dxy -3.7810
2 F :dxy 15.3070
3 F :dxy -0.4234
5 F :fxyz 0.0142
6 F :g500 -1.6346
7 F :g500 -1.6346
8 F :g500 -1.6320
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7086 -0.0035 0.0035 -0.0467 0.0960 0.0000 0.0851
2 F :s 0.0063 0.6741 -0.2570 -0.4034 0.0444 0.0000 0.3904
3 F :s 0.0004 0.0045 0.2613 0.2400 -1.5051 0.0000 0.1349
4 F :s -0.0025 0.0210 -0.8689 1.4176 -1.2160 -0.0000 -5.3131
5 F :s -0.0027 0.0584 -5.1030 -1.9610 16.6574 0.0000 -2.7689
6 F :pz -0.0097 0.2272 0.1318 0.7601 0.2294 -0.0000 0.7284
7 F :pz 0.0059 -0.0023 -0.0775 0.1105 0.0033 -0.0000 -0.7261
8 F :pz 0.0041 -0.0436 1.3625 -1.2809 -0.6747 0.0000 7.6276
9 F :pz 0.0024 -0.0337 2.7330 -0.3393 -4.5924 -0.0000 1.7178
10 F :dxx -0.0005 0.0024 0.0023 0.0078 -0.0428 -0.0014 -0.0083
11 F :dyy -0.0005 0.0024 0.0023 0.0078 -0.0428 0.0014 -0.0083
12 F :dzz -0.0002 -0.0000 -0.0140 0.0316 -0.0276 -0.0000 -0.0821
13 F :dxx 0.0007 0.0009 0.0036 0.0234 -0.1023 -0.0408 -0.0393
14 F :dyy 0.0007 0.0009 0.0036 0.0234 -0.1023 0.0408 -0.0393
15 F :dzz -0.0005 -0.0027 0.0805 -0.0246 -0.1416 0.0000 0.2301
16 F :dxx 0.0002 0.0065 0.2025 0.2440 -1.3684 -0.4666 -0.1169
17 F :dyy 0.0002 0.0065 0.2025 0.2440 -1.3684 0.4666 -0.1169
18 F :dzz 0.0002 -0.0014 -0.4171 0.9287 -0.9205 -0.0000 -2.9229
22 F :fxxz -0.0001 0.0019 -0.0504 0.0540 0.0333 0.0076 -0.3565
23 F :fyyz -0.0001 0.0019 -0.0504 0.0540 0.0333 -0.0076 -0.3565
24 F :fzzz 0.0000 0.0028 0.0380 -0.0323 -0.0345 0.0000 -0.0081
25 F :g500 -0.0001 0.0004 0.0037 0.0015 -0.0166 0.0097 0.0053
26 F :g500 -0.0002 0.0007 0.0074 0.0029 -0.0333 0.0000 0.0106
27 F :g500 -0.0001 0.0006 -0.0028 0.0119 -0.0254 0.0071 -0.0265
28 F :g500 -0.0001 0.0004 0.0037 0.0015 -0.0166 -0.0097 0.0053
29 F :g500 -0.0001 0.0006 -0.0028 0.0119 -0.0254 -0.0071 -0.0265
30 F :g500 -0.0001 0.0002 -0.0137 0.0183 -0.0052 -0.0000 -0.0637
Orbital 8 9 10 11 12
1 F :s 0.2238 0.0769 0.0090 0.0000 0.3925
2 F :s 1.3240 0.3150 0.0591 -0.0000 0.8405
3 F :s -3.2369 1.1265 -1.8787 -0.0000 -7.1363
4 F :s 2.2865 -15.3703 -0.5645 0.0000 10.3296
5 F :s 16.5080 -5.0569 4.5222 -0.0000 11.9709
6 F :pz -0.0343 -0.2630 0.5848 0.0000 -0.1089
7 F :pz 0.0299 -6.2727 -4.5171 0.0000 -0.0837
8 F :pz -1.8283 36.4316 17.7655 -0.0000 -1.3482
9 F :pz -3.5966 2.0572 -1.3757 0.0000 -2.0862
10 F :dxx -0.0851 0.0097 -0.0162 -0.0817 -0.1721
11 F :dyy -0.0851 0.0097 -0.0162 0.0817 -0.1721
12 F :dzz -0.0564 -0.1445 0.0029 0.0000 -0.1820
13 F :dxx -0.2332 -0.0507 -0.0987 -0.0050 -0.5422
14 F :dyy -0.2332 -0.0507 -0.0987 0.0050 -0.5422
15 F :dzz -0.2828 0.6960 -0.2390 -0.0000 -0.5786
16 F :dxx -2.4136 -0.3218 -1.3005 0.3300 -2.5925
17 F :dyy -2.4136 -0.3218 -1.3005 -0.3300 -2.5925
18 F :dzz -1.2130 -6.6275 -2.1528 0.0000 -1.8505
19 F :fxxz 0.0024 -0.0644 -0.0661 0.0044 0.0105
20 F :fyyz 0.0024 -0.0644 -0.0661 -0.0044 0.0105
21 F :fzzz 0.0070 -0.0468 -0.0384 -0.0000 0.0131
22 F :fxxz 0.0842 -2.5385 -1.6170 -0.0350 0.0879
23 F :fyyz 0.0842 -2.5385 -1.6170 0.0350 0.0879
24 F :fzzz -0.0421 -1.8304 -2.0910 0.0000 0.0115
25 F :g500 -0.0341 0.0212 -0.0186 -0.0528 -0.0675
26 F :g500 -0.0682 0.0424 -0.0371 -0.0000 -0.1351
27 F :g500 -0.0539 -0.0327 0.0001 -0.0447 -0.1323
28 F :g500 -0.0341 0.0212 -0.0186 0.0528 -0.0675
29 F :g500 -0.0539 -0.0327 0.0001 0.0447 -0.1323
30 F :g500 -0.0141 -0.1476 0.0118 0.0000 -0.0684
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7710 0.3227 0.6023 -0.1856 -0.0000 -0.4314 0.4909
2 F :px -0.0010 -0.5675 1.3128 -1.9114 -0.0000 1.0457 -1.7368
3 F :px 0.0090 2.6202 -5.5050 8.0266 0.0000 -5.3163 8.3006
4 F :px 0.0849 -2.0278 1.4077 -0.2172 0.0000 1.1243 -0.2706
5 F :dxz 0.0009 0.0006 -0.0124 -0.0009 -0.0000 0.0419 0.0654
6 F :dxz 0.0027 -0.0124 -0.0035 -0.0144 0.0000 0.2032 0.1913
7 F :dxz 0.0003 0.0849 -0.9858 -2.0340 -0.0000 -1.1373 -2.0867
8 F :fxxx 0.0003 -0.0121 0.0270 -0.0170 0.0137 0.0645 -0.0362
9 F :fxyy 0.0003 -0.0121 0.0270 -0.0170 -0.0410 0.0645 -0.0362
10 F :fxzz 0.0003 -0.0109 0.0182 -0.0368 -0.0000 0.0362 -0.0819
11 F :fxxx 0.0014 -0.2664 0.6004 -0.7942 -0.1613 0.8070 -1.0725
12 F :fxyy 0.0014 -0.2664 0.6004 -0.7942 0.4838 0.8070 -1.0725
13 F :fxzz 0.0015 -0.2909 0.7270 -0.6194 -0.0000 1.2540 -0.2856
14 F :g500 -0.0002 -0.0013 0.0084 0.0207 -0.0013 0.0317 0.0515
15 F :g500 -0.0002 -0.0013 0.0084 0.0207 0.0038 0.0317 0.0515
Orbital 8 9 10 11
1 F :px -0.0649 -0.0000 -2.4260 4.6086
2 F :px -0.3878 0.0000 1.2414 -1.9504
3 F :px 2.2479 -0.0000 1.8119 -5.8180
4 F :px 0.2682 0.0000 0.1882 -0.9005
5 F :dxz -0.2016 0.0000 0.0303 -0.1039
6 F :dxz 0.1794 -0.0000 1.6710 1.5932
7 F :dxz -1.6741 -0.0000 1.0524 0.2777
8 F :fxxx 0.0181 0.0135 -0.0479 0.0167
9 F :fxyy 0.0181 -0.0404 -0.0479 0.0167
10 F :fxzz -0.0508 0.0000 0.0416 0.0506
11 F :fxxx -0.2371 0.0105 -0.1754 0.5733
12 F :fxyy -0.2371 -0.0315 -0.1754 0.5733
13 F :fxzz 0.9998 0.0000 -0.8180 0.4570
14 F :g500 -0.1112 -0.1523 -0.3245 -0.2503
15 F :g500 -0.1112 0.4568 -0.3245 -0.2503
16 F :g500 -0.1206 0.0000 0.0459 -0.1173
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7710 0.3227 0.6023 -0.1856 -0.0000 -0.4314 0.4909
2 F :py -0.0010 -0.5675 1.3128 -1.9114 -0.0000 1.0457 -1.7368
3 F :py 0.0090 2.6202 -5.5050 8.0266 0.0000 -5.3163 8.3006
4 F :py 0.0849 -2.0278 1.4077 -0.2172 -0.0000 1.1243 -0.2706
5 F :dyz 0.0009 0.0006 -0.0124 -0.0009 -0.0000 0.0419 0.0654
6 F :dyz 0.0027 -0.0124 -0.0035 -0.0144 -0.0000 0.2032 0.1913
7 F :dyz 0.0003 0.0849 -0.9858 -2.0340 -0.0000 -1.1373 -2.0867
8 F :fxxy 0.0003 -0.0121 0.0270 -0.0170 -0.0410 0.0645 -0.0362
9 F :fyyy 0.0003 -0.0121 0.0270 -0.0170 0.0137 0.0645 -0.0362
10 F :fyzz 0.0003 -0.0109 0.0182 -0.0368 -0.0000 0.0362 -0.0819
11 F :fxxy 0.0014 -0.2664 0.6004 -0.7942 0.4838 0.8070 -1.0725
12 F :fyyy 0.0014 -0.2664 0.6004 -0.7942 -0.1613 0.8070 -1.0725
13 F :fyzz 0.0015 -0.2909 0.7270 -0.6194 -0.0000 1.2540 -0.2856
14 F :g500 -0.0002 -0.0013 0.0084 0.0207 0.0038 0.0317 0.0515
15 F :g500 -0.0002 -0.0013 0.0084 0.0207 -0.0013 0.0317 0.0515
Orbital 8 9 10 11
1 F :py -0.0649 0.0000 -2.4260 4.6086
2 F :py -0.3878 -0.0000 1.2414 -1.9504
3 F :py 2.2479 -0.0000 1.8119 -5.8180
4 F :py 0.2682 0.0000 0.1882 -0.9005
5 F :dyz -0.2016 0.0000 0.0303 -0.1039
6 F :dyz 0.1794 -0.0000 1.6710 1.5932
7 F :dyz -1.6741 -0.0000 1.0524 0.2777
8 F :fxxy 0.0181 -0.0404 -0.0479 0.0167
9 F :fyyy 0.0181 0.0135 -0.0479 0.0167
10 F :fyzz -0.0508 0.0000 0.0416 0.0506
11 F :fxxy -0.2371 -0.0315 -0.1754 0.5733
12 F :fyyy -0.2371 0.0105 -0.1754 0.5733
13 F :fyzz 0.9998 0.0000 -0.8180 0.4570
14 F :g500 -0.1112 0.4568 -0.3245 -0.2503
15 F :g500 -0.1112 -0.1523 -0.3245 -0.2503
16 F :g500 -0.1206 0.0000 0.0459 -0.1173
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0028 0.1633 -0.0079 0.0000 0.0780 -0.2012 0.0557
2 F :dxy 0.0816 0.0100 0.0114 -0.0000 -2.0299 3.5902 -0.6252
3 F :dxy 0.9331 -0.6600 -0.4362 -0.0000 -0.2162 0.0762 0.2444
4 F :fxyz 0.0032 -0.0087 -0.0771 0.0000 0.1806 0.2227 0.7983
5 F :fxyz -0.0151 0.0700 1.0664 -0.0000 0.2301 0.0694 -0.7094
6 F :g500 -0.0194 0.1056 -0.0031 -0.2055 0.3271 -0.4131 0.0394
7 F :g500 -0.0194 0.1056 -0.0031 0.2055 0.3271 -0.4131 0.0394
8 F :g500 -0.0143 0.0894 0.0016 0.0000 -0.2057 -0.7332 0.3293
Orbital 8
1 F :dxy -3.7978
2 F :dxy 15.3536
3 F :dxy -0.4909
5 F :fxyz -0.0157
6 F :g500 -1.6338
7 F :g500 -1.6338
8 F :g500 -1.6302
Total CPU time used in SIRIUS : 0.66 seconds
Total wall time used in SIRIUS : 0.36 seconds
Date and time (Linux) : Wed Jan 22 20:05:07 2020
Host name : nazare092.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3815
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3804
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster MP2 energy : -199.0869065922454695
Iter. 1: Coupled cluster CC2 energy : -199.0868764701391171
Iter. 2: Coupled cluster CC2 energy : -199.0894576218265115
Iter. 3: Coupled cluster CC2 energy : -199.0896895917555582
Iter. 4: Coupled cluster CC2 energy : -199.0896287560055100
Iter. 5: Coupled cluster CC2 energy : -199.0896293725126043
Iter. 6: Coupled cluster CC2 energy : -199.0896302645316212
Iter. 7: Coupled cluster CC2 energy : -199.0896304144975772
Iter. 8: Coupled cluster CC2 energy : -199.0896304006735136
Iter. 9: Coupled cluster CC2 energy : -199.0896304012168230
CC2 energy converged to within 0.10D-07 is -199.089630401217
Final 2-norm of the CC vector function: 2.43831697D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5537679839
Total MP2 energy: -199.0869065922
Total CC2 energy: -199.0896304012
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8180282426 22.2596808028
2 0.8765415077 23.8519077418
3 1.0023304118 27.2747979416
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.271602158661182
@@ 1 2 -198.213088893524457
@@ 1 3 -198.087299989389521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9431 %
Double Excitation Contribution : 3.0569 %
||T1||/||T2|| : 5.6314
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 | 113 | | 0.691697 |
| 7 7 | 1 1 | 128 | | -0.691697 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.035791 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.035791 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.044356 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044356 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.036272 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.036272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1478 %
Double Excitation Contribution : 3.8522 %
||T1||/||T2|| : 4.9959
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 | 113 | | 0.674167 |
| 7 7 | 1 1 | 128 | | 0.674167 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.045536 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.075103 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.045536 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.040101 |
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.040101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.196110
Printed all double excitations greater than 0.039254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6545 %
Double Excitation Contribution : 3.3455 %
||T1||/||T2|| : 5.3751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.946924 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.039051 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.049989 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.049989 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.053118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.196626
Printed all double excitations greater than 0.036581
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7802848574 21.2326310471
2 0.8037211571 21.8703652042
3 0.9595366578 26.1103206599
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.309345543848167
@@ 1 2 -198.285909244090874
@@ 1 3 -198.130093743380570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0291 %
Double Excitation Contribution (+/-): 0.4390 % / 0.5319 %
||T1||/||T2|| : 10.0991
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 | 113 | | 0.678252 |
| 7 7 | 1 1 | 128 | | 0.678252 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.030993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8735 %
Double Excitation Contribution (+/-): 0.3514 % / 0.7751 %
||T1||/||T2|| : 9.3688
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 | 113 | | -0.694209 |
| 7 7 | 1 1 | 128 | | 0.694209 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.036208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8349 %
Double Excitation Contribution (+/-): 0.4042 % / 0.7608 %
||T1||/||T2|| : 9.2104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.959540 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.025106 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.025106 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.030432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021588
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5169929660 14.0680942323
2 0.7510515949 20.4371535113
3 0.9848038475 26.7978758655
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.572637435195645
@@ 2 2 -198.338578806279969
@@ 2 3 -198.104826553727236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7245 %
Double Excitation Contribution : 3.2755 %
||T1||/||T2|| : 5.4341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.933149 |
| 5 6 | 2 1 | 82 | | 0.280494 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.045400 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.036452 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.036890 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.052820 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.048839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196697
Printed all double excitations greater than 0.036197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0971 %
Double Excitation Contribution : 2.9029 %
||T1||/||T2|| : 5.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.274835 |
| 5 6 | 2 1 | 82 | | 0.925094 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.038967 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.046768 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.044774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197076
Printed all double excitations greater than 0.034076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1294 %
Double Excitation Contribution : 4.8706 %
||T1||/||T2|| : 4.4194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.956892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.052648 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.054379 |
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.047233 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.077827 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.055335 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.045254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195069
Printed all double excitations greater than 0.044139
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4786763937 13.0254472621
2 0.7118445295 19.3702749898
3 0.9616282225 26.1672350304
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.610954007485503
@@ 2 2 -198.377785871724058
@@ 2 3 -198.128002178685847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9557 %
Double Excitation Contribution (+/-): 0.3370 % / 0.7073 %
||T1||/||T2|| : 9.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.896484 |
| 5 6 | 2 1 | 82 | | 0.394005 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.023603 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.023657 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.020932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9505 %
Double Excitation Contribution (+/-): 0.3299 % / 0.7195 %
||T1||/||T2|| : 9.7102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.391176 |
| 5 6 | 2 1 | 82 | | 0.891065 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.022167 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.021379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4079 %
Double Excitation Contribution (+/-): 0.5194 % / 1.0726 %
||T1||/||T2|| : 7.8620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.938892 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | -0.025721 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.034815 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.037400 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.025405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025235
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5169929660 14.0680942323
2 0.7510515949 20.4371535113
3 0.9848038475 26.7978758655
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.572637435195645
@@ 3 2 -198.338578806279997
@@ 3 3 -198.104826553727236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7245 %
Double Excitation Contribution : 3.2755 %
||T1||/||T2|| : 5.4341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.933149 |
| 5 7 | 2 1 | 90 | | 0.280494 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.036452 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.036890 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.045400 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.052820 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.048839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196697
Printed all double excitations greater than 0.036197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0971 %
Double Excitation Contribution : 2.9029 %
||T1||/||T2|| : 5.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.274835 |
| 5 7 | 2 1 | 90 | | 0.925094 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.038967 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.046768 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.044774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197076
Printed all double excitations greater than 0.034076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1294 %
Double Excitation Contribution : 4.8706 %
||T1||/||T2|| : 4.4194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.956892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.052648 |
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.047233 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.054379 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.045254 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.077827 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.055335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195069
Printed all double excitations greater than 0.044139
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4786763937 13.0254472621
2 0.7118445295 19.3702749898
3 0.9616282225 26.1672350304
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.610954007485503
@@ 3 2 -198.377785871724058
@@ 3 3 -198.128002178685875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9557 %
Double Excitation Contribution (+/-): 0.3370 % / 0.7073 %
||T1||/||T2|| : 9.7343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.896484 |
| 5 7 | 2 1 | 90 | | 0.394005 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.023603 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.023657 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.020932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9505 %
Double Excitation Contribution (+/-): 0.3299 % / 0.7195 %
||T1||/||T2|| : 9.7102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.391176 |
| 5 7 | 2 1 | 90 | | 0.891065 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.022167 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.021379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4079 %
Double Excitation Contribution (+/-): 0.5194 % / 1.0726 %
||T1||/||T2|| : 7.8620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.938892 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | -0.025721 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.034815 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.037400 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.025405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025235
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8178662640 22.2552731412
2 0.8180285499 22.2596891670
3 1.0655888722 28.9961482111
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.271764137248340
@@ 4 2 -198.271601851281218
@@ 4 3 -198.024041529025254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6687 %
Double Excitation Contribution : 3.3313 %
||T1||/||T2|| : 5.3868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.689890 |
| 7 6 | 1 1 | 55 | | 0.690119 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.040293 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.040292 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.040278 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.040278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196640
Printed all double excitations greater than 0.036504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4806 %
Double Excitation Contribution : 3.5194 %
||T1||/||T2|| : 5.2358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.689960 |
| 7 6 | 1 1 | 55 | | 0.690131 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.045888 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.042615 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.045878 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.042605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1186 %
Double Excitation Contribution : 4.8814 %
||T1||/||T2|| : 4.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.685903 |
| 3 2 | 1 1 | 17 | | 0.685948 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.056765 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.056761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195058
Printed all double excitations greater than 0.044188
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8037214923 21.8703743246
2 0.8183622061 22.2687684122
3 1.0579635643 28.7886530292
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.285908908923801
@@ 4 2 -198.271268195149275
@@ 4 3 -198.031666836882323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8735 %
Double Excitation Contribution (+/-): 0.3514 % / 0.7751 %
||T1||/||T2|| : 9.3688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.694210 |
| 7 6 | 1 1 | 55 | | 0.694207 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.004972 |
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.004262 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004870 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006897 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004792 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.004972 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006897 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004792 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004870 |
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004474 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004954 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.004262 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004954 |
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004474 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007408 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.005844 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.005844 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006242 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006242 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.007408 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013224 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.014034 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008090 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007026 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004319 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006116 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009868 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004878 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006472 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008897 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011684 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007110 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008557 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.018921 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.008748 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006364 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007308 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.017282 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.009502 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.008061 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.004458 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.015114 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009013 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007648 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.006364 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007308 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.018922 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008748 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013225 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.014034 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.008090 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007026 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.004458 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.015115 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.009013 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007648 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.004319 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006116 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009868 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004878 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006472 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009502 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008897 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.011684 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007110 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.008557 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.017283 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.008061 |
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | -0.006385 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.017555 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.017815 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005964 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006848 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.008640 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.007545 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006764 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.005640 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.005438 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.008024 |
| 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | 0.005101 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007618 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.010489 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008809 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007911 |
| 7 5 2 1 | 14 27 1 2 | 30 55 | (-) 43406 | -0.004323 |
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | -0.006385 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.017555 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.017815 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005964 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006847 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.010488 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008809 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007911 |
| 4 5 5 1 | 8 1 1 2 | 54 29 | (-) 41246 | -0.004323 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.007994 |
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004707 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.008640 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007545 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006764 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.005640 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | -0.005438 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.008024 |
| 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | 0.005101 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007618 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.007994 |
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.004245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7734 %
Double Excitation Contribution (+/-): 0.3727 % / 0.8539 %
||T1||/||T2|| : 8.9735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.697615 |
| 7 6 | 1 1 | 55 | | 0.697615 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005026 |
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.005131 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004865 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.007045 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004865 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005026 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.007045 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004865 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004865 |
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 7606 | -0.004595 |
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004541 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | 0.005131 |
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | 0.004541 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.004651 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.004651 |
| 8 5 6 6 | 3 10 1 1 | 83 90 | (-) 10407 | -0.004692 |
| 8 5 6 6 | 2 11 1 1 | 82 91 | (-) 10522 | -0.004692 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007655 |
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.006963 |
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.006963 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006801 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.006801 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007655 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013698 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.014387 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008247 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007069 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006201 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010008 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004940 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006555 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009042 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011870 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007220 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008687 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.022031 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.008948 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006443 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007393 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.018717 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.010245 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.007832 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.004477 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.015629 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009248 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007757 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.006443 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007393 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.022031 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008948 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013698 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.014387 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.008247 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.007069 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.004477 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.015629 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.009248 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.007757 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.006201 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.010008 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004940 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006555 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.010245 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.009042 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.011870 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.007220 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.008687 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.018717 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007832 |
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | -0.006523 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.017993 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.018246 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.006063 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006961 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.009111 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007601 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.006586 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.005746 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.005557 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.008183 |
| 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | 0.005190 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007760 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.010936 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.009033 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008068 |
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006523 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.017993 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.018246 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.006063 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006961 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.010936 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009033 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008068 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.009787 |
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004831 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.009111 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007601 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006586 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.005746 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | 0.005557 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.008183 |
| 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | -0.005190 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.007760 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.009787 |
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004831 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.004598 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | 0.004597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.004430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2743 %
Double Excitation Contribution (+/-): 0.5564 % / 1.1694 %
||T1||/||T2|| : 7.5463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.693534 |
| 3 2 | 1 1 | 17 | | 0.693522 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.027686 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.027686 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.028825 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.028825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026273
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6476438350 17.6232852247
2 0.6703997370 18.2425048184
3 0.9337084217 25.4074986016
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.441986566241894
@@ 5 2 -198.419230664193549
@@ 5 3 -198.155921979565392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6104 %
Double Excitation Contribution : 3.3896 %
||T1||/||T2|| : 5.3388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.693023 |
| 3 7 | 1 1 | 129 | | 0.693023 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.054953 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.041805 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.054953 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.041805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196581
Printed all double excitations greater than 0.036822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2048 %
Double Excitation Contribution : 3.7952 %
||T1||/||T2|| : 5.0348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.686708 |
| 3 7 | 1 1 | 129 | | 0.686708 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.055678 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.045326 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.041783 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.045326 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.055678 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.041783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196168
Printed all double excitations greater than 0.038963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5322 %
Double Excitation Contribution : 3.4678 %
||T1||/||T2|| : 5.2760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.953275 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | -0.039633 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.066709 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.046317 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.046317 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.051037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196502
Printed all double excitations greater than 0.037244
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.114
Start vector guessed from diagonal
... selected element no.129
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6170949344 16.7920073529
2 0.6368510429 17.3295984124
3 0.8826166774 24.0172215199
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.472535466857977
@@ 5 2 -198.452779358335135
@@ 5 3 -198.207013723779937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9529 %
Double Excitation Contribution (+/-): 0.3965 % / 0.6505 %
||T1||/||T2|| : 9.7214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.695730 |
| 3 7 | 1 1 | 129 | | 0.695730 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.005618 |
| 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.008090 |
| 5 1 1 1 | 25 3 2 1 | 53 3 | (-) 339 | -0.005057 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.017685 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.017685 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.006892 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.006892 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.005618 |
| 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.008090 |
| 6 1 2 1 | 12 3 1 1 | 68 3 | (-) 354 | -0.005057 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004606 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004708 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004606 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004708 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 8022 | 0.006379 |
| 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | 0.007852 |
| 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | 0.004740 |
| 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | 0.007057 |
| 2 3 6 3 | 14 2 1 1 | 127 71 | (-) 10137 | 0.006379 |
| 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | 0.007852 |
| 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | 0.004740 |
| 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.006732 |
| 1 5 5 5 | 22 6 1 1 | 108 90 | (-) 12835 | -0.004175 |
| 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | -0.006732 |
| 2 5 6 5 | 10 6 1 1 | 123 90 | (-) 12850 | -0.004175 |
| 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | -0.009591 |
| 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004418 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.014196 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.016872 |
| 5 6 1 6 | 16 2 1 1 | 16 114 | (+) 16175 | 0.005330 |
| 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | -0.008248 |
| 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.008301 |
| 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.010778 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.006497 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.006813 |
| 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | -0.005464 |
| 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | 0.006534 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | 0.005597 |
| 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.007623 |
| 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.008652 |
| 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.009782 |
| 7 6 3 6 | 10 5 1 1 | 81 117 | (-) 16669 | 0.004248 |
| 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.007963 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.004351 |
| 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.006690 |
| 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.007650 |
| 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.008440 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008025 |
| 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | 0.005903 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.019759 |
| 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.008301 |
| 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.010778 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.006497 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.006813 |
| 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | -0.005464 |
| 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | 0.006534 |
| 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | -0.009591 |
| 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | 0.004418 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | -0.019361 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.004351 |
| 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.007318 |
| 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.007650 |
| 6 7 2 7 | 12 3 1 1 | 68 130 | (+) 18515 | -0.004156 |
| 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.008440 |
| 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.006699 |
| 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.006690 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | 0.005597 |
| 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.007623 |
| 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.008652 |
| 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.009782 |
| 7 7 3 7 | 10 5 1 1 | 81 132 | (-) 18814 | 0.004248 |
| 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.007963 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008025 |
| 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | 0.005903 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.016872 |
| 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | -0.008248 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.019759 |
| 6 1 1 2 | 1 2 1 1 | 1 32 | (+) 23903 | 0.005499 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.017861 |
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005929 |
| 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.004743 |
| 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.007375 |
| 5 6 2 5 | 3 2 1 1 | 33 67 | (-) 27995 | 0.004493 |
| 5 6 2 5 | 28 2 1 1 | 58 67 | (-) 28020 | -0.004493 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005367 |
| 1 6 6 5 | 2 2 1 1 | 83 67 | (+) 28045 | 0.004523 |
| 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.004544 |
| 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004544 |
| 7 1 1 3 | 1 2 1 1 | 1 40 | (+) 38287 | 0.005499 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.017861 |
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.005929 |
| 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | -0.004743 |
| 8 7 2 5 | 1 2 1 1 | 31 67 | (-) 41449 | -0.004493 |
| 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.007375 |
| 5 7 3 5 | 3 2 1 1 | 41 67 | (-) 41459 | -0.004493 |
| 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | -0.004544 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005367 |
| 1 7 7 5 | 2 2 1 1 | 91 67 | (+) 41509 | 0.004523 |
| 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | -0.004544 |
| 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | -0.007057 |
| 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.019361 |
| 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.007318 |
| 6 7 3 6 | 3 1 1 1 | 34 55 | (+) 51788 | 0.004156 |
| 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.006699 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.014196 |
| 2 7 7 6 | 2 1 1 1 | 71 55 | (+) 51825 | -0.005330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.004093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8484 %
Double Excitation Contribution (+/-): 0.3695 % / 0.7820 %
||T1||/||T2|| : 9.2648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.699766 |
| 3 7 | 1 1 | 129 | | -0.699766 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.022339 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.022339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0322 %
Double Excitation Contribution (+/-): 0.3401 % / 0.6277 %
||T1||/||T2|| : 10.1155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.888751 |
| 5 1 | 2 2 | 30 | | 0.411879 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.022359 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.020446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019676
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5605985255 15.2546618661
2 0.7312294145 19.8977645443
3 0.9337340391 25.4081956888
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.529031875673354
@@ 6 2 -198.358400986689446
@@ 6 3 -198.155896362083695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5124 %
Double Excitation Contribution : 3.4876 %
||T1||/||T2|| : 5.2605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.967168 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.050496 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.039629 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.058686 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.048021 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.044071 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.038636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196481
Printed all double excitations greater than 0.037350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3201 %
Double Excitation Contribution : 3.6799 %
||T1||/||T2|| : 5.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.961448 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.049829 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.062599 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.053247 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.044832 |
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.039637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196286
Printed all double excitations greater than 0.038366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4494 %
Double Excitation Contribution : 4.5506 %
||T1||/||T2|| : 4.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.912050 |
| 5 2 | 2 1 | 32 | | 0.305550 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.075983 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.052308 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.043266 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | 0.049921 |
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | 0.043158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195396
Printed all double excitations greater than 0.042664
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5473501009 14.8941538920
2 0.7283549169 19.8195454845
3 0.8996365950 24.4803570364
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.542280300350370
@@ 6 2 -198.361275484333987
@@ 6 3 -198.189993806197606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8332 %
Double Excitation Contribution (+/-): 0.3843 % / 0.7826 %
||T1||/||T2|| : 9.2033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.980078 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.025168 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024790 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.026302 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.024071 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.021748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7308 %
Double Excitation Contribution (+/-): 0.4066 % / 0.8626 %
||T1||/||T2|| : 8.8199
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 | 83 | | 0.975744 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.025149 |
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.024577 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.029854 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.024083 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.026873 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.022634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5361 %
Double Excitation Contribution (+/-): 0.4690 % / 0.9950 %
||T1||/||T2|| : 8.2043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.873656 |
| 5 2 | 2 1 | 32 | | 0.420588 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.031946 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.036149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024198
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5605985255 15.2546618661
2 0.7312294145 19.8977645443
3 0.9337340391 25.4081956888
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.529031875673383
@@ 7 2 -198.358400986689446
@@ 7 3 -198.155896362083723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5124 %
Double Excitation Contribution : 3.4876 %
||T1||/||T2|| : 5.2605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.967168 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.050496 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.039629 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.058686 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.038636 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.044071 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.048021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196481
Printed all double excitations greater than 0.037350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3201 %
Double Excitation Contribution : 3.6799 %
||T1||/||T2|| : 5.1161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.961448 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.049829 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.053247 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.062599 |
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.039637 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.044832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196286
Printed all double excitations greater than 0.038366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4494 %
Double Excitation Contribution : 4.5506 %
||T1||/||T2|| : 4.5799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.912050 |
| 5 3 | 2 1 | 40 | | 0.305550 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.075983 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.043266 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.052308 |
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | 0.043158 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | 0.049921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195396
Printed all double excitations greater than 0.042664
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 91
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5473501009 14.8941538920
2 0.7283549169 19.8195454845
3 0.8996365950 24.4803570364
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.542280300350370
@@ 7 2 -198.361275484333987
@@ 7 3 -198.189993806197634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8332 %
Double Excitation Contribution (+/-): 0.3843 % / 0.7826 %
||T1||/||T2|| : 9.2033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.980078 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.025168 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024790 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.026302 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.021748 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.024071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7308 %
Double Excitation Contribution (+/-): 0.4066 % / 0.8626 %
||T1||/||T2|| : 8.8199
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 | 91 | | 0.975744 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.025149 |
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.024083 |
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.024577 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.026873 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.029854 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.022634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5361 %
Double Excitation Contribution (+/-): 0.4690 % / 0.9950 %
||T1||/||T2|| : 8.2043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.873656 |
| 5 3 | 2 1 | 40 | | 0.420588 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.031946 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.036149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024198
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6476433292 17.6232714626
2 0.6509128763 17.7122403629
3 1.2368278485 33.6557977885
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.441987071990809
@@ 8 2 -198.438717524965341
@@ 8 3 -197.852802552667441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6104 %
Double Excitation Contribution : 3.3896 %
||T1||/||T2|| : 5.3388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.693003 |
| 3 6 | 1 1 | 55 | | 0.693043 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.040224 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.040225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196581
Printed all double excitations greater than 0.036822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7126 %
Double Excitation Contribution : 3.2874 %
||T1||/||T2|| : 5.4240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.693272 |
| 3 6 | 1 1 | 55 | | -0.693190 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.036710 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.036713 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.040051 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.040055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196685
Printed all double excitations greater than 0.036262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0191 %
Double Excitation Contribution : 4.9809 %
||T1||/||T2|| : 4.3677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.687392 |
| 7 2 | 1 1 | 17 | | 0.687230 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.056517 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.056530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044636
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6368511205 17.3296005234
2 0.6517921258 17.7361659602
3 1.2297905932 33.4643043288
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.452779280756261
@@ 8 2 -198.437838275414236
@@ 8 3 -197.859839808036128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8484 %
Double Excitation Contribution (+/-): 0.3695 % / 0.7820 %
||T1||/||T2|| : 9.2649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.699763 |
| 3 6 | 1 1 | 55 | | 0.699768 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.005759 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005759 |
| 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | -0.005205 |
| 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | -0.005205 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.008222 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.008222 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.018321 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.018321 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006961 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.005173 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.004849 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005172 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.004849 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006961 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.008875 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.007247 |
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004777 |
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004777 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.005906 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.007247 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.008875 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.007743 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007743 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.008977 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007528 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007754 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.009256 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.007369 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008021 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005765 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006872 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.016294 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.008170 |
| 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | 0.004433 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.007369 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.009256 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.005765 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.006872 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008021 |
| 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004433 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.007528 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.007754 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008170 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008976 |
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | 0.005608 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.018073 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.006067 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.004986 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004865 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007045 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004825 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004872 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005179 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004589 |
| 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | -0.004327 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.004517 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.004609 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | -0.006790 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | 0.004555 |
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.005608 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.018073 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.006067 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.004986 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.007046 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004825 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004865 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.005179 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | 0.004589 |
| 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | 0.004327 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.004872 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004609 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004517 |
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | -0.004555 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.005906 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.013779 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007525 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.004580 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.008573 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006190 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.009170 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007921 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011623 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.006745 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.006823 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.019380 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008174 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.005595 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006592 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016295 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.017598 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008170 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007454 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.014273 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.008170 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.007827 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005595 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006592 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.019380 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008174 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.013779 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007525 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.014273 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007827 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.004580 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008573 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006190 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009170 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007921 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011623 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006745 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006823 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.017598 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.004292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7739 %
Double Excitation Contribution (+/-): 0.3908 % / 0.8352 %
||T1||/||T2|| : 8.9756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.700614 |
| 3 6 | 1 1 | 55 | | -0.700612 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005817 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005817 |
| 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | 0.005253 |
| 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | -0.005253 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.008306 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.008306 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.018559 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.018559 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.007024 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005466 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005156 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005466 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005156 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.007023 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.009045 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.007362 |
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004824 |
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004824 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.006092 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007362 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.009045 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007832 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007832 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009094 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.007957 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.007998 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.011239 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.008834 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008162 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006655 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006641 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.017009 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.008715 |
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004642 |
| 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | -0.004468 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.008834 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.011239 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006655 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006641 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008163 |
| 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004468 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.007957 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.007998 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008284 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009094 |
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | -0.005666 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.018314 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.006122 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005033 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004883 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007134 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004883 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.005232 |
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004635 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.004557 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.004557 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.006470 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.005153 |
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.005666 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.018314 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.006122 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005033 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.007134 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004883 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004883 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | -0.005232 |
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004635 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004557 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004557 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.005154 |
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.006092 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.013968 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007572 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.004619 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008665 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006248 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009289 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.008025 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.011765 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.006821 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.006903 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.019752 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008261 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.005645 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006647 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.017008 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.018458 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.008715 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.007272 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.016372 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008283 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007956 |
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004642 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005645 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006647 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.019753 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008261 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.013967 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007572 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.016372 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007956 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.004619 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008665 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006248 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009289 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.008025 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011765 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.006820 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.006903 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.018460 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.004429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2340 %
Double Excitation Contribution (+/-): 0.5632 % / 1.2027 %
||T1||/||T2|| : 7.4583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.697842 |
| 7 2 | 1 1 | 17 | | 0.697881 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.027364 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.028557 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.027362 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.028555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026578
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.0896304012168230
Iter. 1: Coupled cluster CCSD energy : -199.0849939226850722
Iter. 2: Coupled cluster CCSD energy : -199.0900767927645916
Iter. 3: Coupled cluster CCSD energy : -199.0905410973277583
Iter. 4: Coupled cluster CCSD energy : -199.0905299873654712
Iter. 5: Coupled cluster CCSD energy : -199.0905494402295801
Iter. 6: Coupled cluster CCSD energy : -199.0905474719698702
Iter. 7: Coupled cluster CCSD energy : -199.0905469230706899
Iter. 8: Coupled cluster CCSD energy : -199.0905468458244911
Iter. 9: Coupled cluster CCSD energy : -199.0905467961866009
Iter. 10: Coupled cluster CCSD energy : -199.0905467940717699
CCSD energy converged to within 0.10D-07 is -199.090546794072
Final 2-norm of the CC vector function: 2.82220423D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5537679839
Total RSTAR energy: -199.0896304012
Total CCSD energy: -199.0905467941
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8236417223 22.4124313570
2 0.8893204525 24.1996405176
3 1.0079313203 27.4272064150
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.266905071766814
@@ 1 2 -198.201226341612625
@@ 1 3 -198.082615473732687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9363 %
Double Excitation Contribution : 3.0637 %
||T1||/||T2|| : 5.6249
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 | 113 | | 0.690016 |
| 7 7 | 1 1 | 128 | | -0.690016 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.037266 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.037266 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.044192 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.044192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196912
Printed all double excitations greater than 0.035007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4074 %
Double Excitation Contribution : 3.5926 %
||T1||/||T2|| : 5.1803
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 | 113 | | 0.670375 |
| 7 7 | 1 1 | 128 | | 0.670375 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.042757 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.064306 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.042757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.196375
Printed all double excitations greater than 0.037908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6540 %
Double Excitation Contribution : 3.3460 %
||T1||/||T2|| : 5.3746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.938519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.041636 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.044111 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.044111 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.056765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.196626
Printed all double excitations greater than 0.036584
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7841534265 21.3379001671
2 0.8091790459 22.0188819114
3 0.9629181194 26.2023349097
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.306393367607882
@@ 1 2 -198.281367748217832
@@ 1 3 -198.127628674673247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1370 %
Double Excitation Contribution (+/-): 0.3797 % / 0.4833 %
||T1||/||T2|| : 10.7180
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 | 113 | | 0.674719 |
| 7 7 | 1 1 | 128 | | 0.674719 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.028173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9931 %
Double Excitation Contribution (+/-): 0.2653 % / 0.7415 %
||T1||/||T2|| : 9.9155
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 | 113 | | -0.692347 |
| 7 7 | 1 1 | 128 | | 0.692347 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.034401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9186 %
Double Excitation Contribution (+/-): 0.3114 % / 0.7700 %
||T1||/||T2|| : 9.5640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.956782 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.023095 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.023095 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.032205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020798
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5235822744 14.2473984332
2 0.7532244923 20.4962810558
3 0.9918053684 26.9883969402
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.566964519710865
@@ 2 2 -198.337322301791289
@@ 2 3 -198.098741425703395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8244 %
Double Excitation Contribution : 3.1756 %
||T1||/||T2|| : 5.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.925877 |
| 5 6 | 2 1 | 82 | | 0.301292 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.038764 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.040111 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.049005 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.047300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196799
Printed all double excitations greater than 0.035640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8259 %
Double Excitation Contribution : 3.1741 %
||T1||/||T2|| : 5.5231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.299253 |
| 5 6 | 2 1 | 82 | | 0.915406 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.037224 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.048285 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.050157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0024 %
Double Excitation Contribution : 4.9976 %
||T1||/||T2|| : 4.3600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.951422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.048294 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.052886 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.088111 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.053357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.194938
Printed all double excitations greater than 0.044710
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4824123920 13.1271089467
2 0.7135578312 19.4168962996
3 0.9662862104 26.2939853274
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.608134402060784
@@ 2 2 -198.376988962916442
@@ 2 3 -198.124260583695019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0270 %
Double Excitation Contribution (+/-): 0.2605 % / 0.7125 %
||T1||/||T2|| : 10.0885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.884070 |
| 5 6 | 2 1 | 82 | | 0.418170 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.022816 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.023393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9347 %
Double Excitation Contribution (+/-): 0.2701 % / 0.7952 %
||T1||/||T2|| : 9.6367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.419380 |
| 5 6 | 2 1 | 82 | | 0.876796 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.021775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.4208 % / 1.1450 %
||T1||/||T2|| : 7.9288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.929028 |
| 1 2 | 2 1 | 32 | | -0.207570 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | -0.025460 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.032549 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.043049 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.029487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5235822744 14.2473984332
2 0.7532244923 20.4962810558
3 0.9918053684 26.9883969402
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.566964519710808
@@ 3 2 -198.337322301791232
@@ 3 3 -198.098741425703395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8244 %
Double Excitation Contribution : 3.1756 %
||T1||/||T2|| : 5.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.925877 |
| 5 7 | 2 1 | 90 | | 0.301292 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.040111 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.038764 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.049005 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.047300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196799
Printed all double excitations greater than 0.035640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8259 %
Double Excitation Contribution : 3.1741 %
||T1||/||T2|| : 5.5231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.299253 |
| 5 7 | 2 1 | 90 | | 0.915406 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.037224 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.048285 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.050157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0024 %
Double Excitation Contribution : 4.9976 %
||T1||/||T2|| : 4.3600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.951422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.048294 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.052886 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.088111 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.053357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.194938
Printed all double excitations greater than 0.044710
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4824123920 13.1271089467
2 0.7135578312 19.4168962996
3 0.9662862104 26.2939853273
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.608134402060784
@@ 3 2 -198.376988962916414
@@ 3 3 -198.124260583695019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0270 %
Double Excitation Contribution (+/-): 0.2605 % / 0.7125 %
||T1||/||T2|| : 10.0885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.884070 |
| 5 7 | 2 1 | 90 | | 0.418170 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.022816 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.023393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9347 %
Double Excitation Contribution (+/-): 0.2701 % / 0.7952 %
||T1||/||T2|| : 9.6367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.419380 |
| 5 7 | 2 1 | 90 | | 0.876796 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.021775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.4208 % / 1.1450 %
||T1||/||T2|| : 7.9288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.929028 |
| 1 3 | 2 1 | 40 | | -0.207570 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | -0.025460 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.032549 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.043049 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.029487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8236415259 22.4124260122
2 0.8241201830 22.4254509342
3 1.0731140496 29.2009187041
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.266905268183876
@@ 4 2 -198.266426611095312
@@ 4 3 -198.017432744496688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4853 %
Double Excitation Contribution : 3.5147 %
||T1||/||T2|| : 5.2394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.688408 |
| 7 6 | 1 1 | 55 | | 0.688408 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.046328 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.041849 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.046328 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.041849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196454
Printed all double excitations greater than 0.037495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7898 %
Double Excitation Contribution : 3.2102 %
||T1||/||T2|| : 5.4910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.688676 |
| 7 6 | 1 1 | 55 | | 0.688676 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.039615 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.039615 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.039615 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.039615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196764
Printed all double excitations greater than 0.035834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9466 %
Double Excitation Contribution : 5.0534 %
||T1||/||T2|| : 4.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.683633 |
| 3 2 | 1 1 | 17 | | 0.683709 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.063055 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.045975 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.063046 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.045970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044959
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8091807716 22.0189288709
2 0.8239333003 22.4203655979
3 1.0661584973 29.0116484977
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.281366022485599
@@ 4 2 -198.266613493768375
@@ 4 3 -198.024388296809434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9932 %
Double Excitation Contribution (+/-): 0.2653 % / 0.7415 %
||T1||/||T2|| : 9.9159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.692347 |
| 7 6 | 1 1 | 55 | | 0.692347 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005085 |
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.004031 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004790 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.004872 |
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004561 |
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005085 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004872 |
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004561 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004790 |
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.005501 |
| 8 6 6 5 | 4 1 1 1 | 84 66 | (-) 7624 | 0.004052 |
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005148 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.004031 |
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005148 |
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.005501 |
| 7 5 5 6 | 1 12 1 1 | 66 92 | (-) 10622 | 0.004052 |
| 8 5 6 6 | 1 12 1 1 | 81 92 | (+) 10637 | 0.004107 |
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006201 |
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004544 |
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004544 |
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006201 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.010842 |
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.013142 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006668 |
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006676 |
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.004677 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005664 |
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.010816 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004268 |
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.007189 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008126 |
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.012008 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.005823 |
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.007510 |
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.018663 |
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | -0.009116 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005409 |
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007052 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.015739 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | 0.007489 |
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | -0.007686 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.005412 |
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.014836 |
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008231 |
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007868 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005409 |
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007052 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.018663 |
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.009116 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.010842 |
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.013142 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.006668 |
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.006676 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.005412 |
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.014835 |
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008231 |
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007868 |
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.004677 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005664 |
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.010816 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004268 |
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.007189 |
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.007489 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.008126 |
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.012008 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.005823 |
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.007510 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.015739 |
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007686 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.004239 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.015556 |
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.017193 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005294 |
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006840 |
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.006533 |
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006331 |
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.005955 |
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.004807 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.004152 |
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.007439 |
| 7 5 2 1 | 7 28 1 1 | 23 28 | (-) 41131 | 0.004694 |
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006178 |
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.009154 |
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.007804 |
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.007947 |
| 7 5 2 1 | 14 27 1 2 | 30 55 | (-) 43406 | -0.004263 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.004239 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.015556 |
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.017193 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005294 |
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006840 |
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.009154 |
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007804 |
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.007947 |
| 4 5 5 1 | 8 1 1 2 | 54 29 | (-) 41246 | -0.004263 |
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.005943 |
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004434 |
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.006533 |
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006331 |
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005955 |
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.004807 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | -0.004152 |
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.007439 |
| 3 5 6 1 | 14 25 1 2 | 68 53 | (-) 43276 | 0.004694 |
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006178 |
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.005943 |
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | -0.004434 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.004176 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.004176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.004014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8797 %
Double Excitation Contribution (+/-): 0.2777 % / 0.8427 %
||T1||/||T2|| : 9.3947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.696159 |
| 7 6 | 1 1 | 55 | | 0.696159 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.022109 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.022109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3808 %
Double Excitation Contribution (+/-): 0.4449 % / 1.1743 %
||T1||/||T2|| : 7.7947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.691361 |
| 3 2 | 1 1 | 17 | | 0.691508 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.026829 |
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.026823 |
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.032773 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.032764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025450
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6535191450 17.7831605419
2 0.6808743710 18.5275341077
3 0.9397903706 25.5729968524
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.437027649119443
@@ 5 2 -198.409672423081901
@@ 5 3 -198.150756423428447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6805 %
Double Excitation Contribution : 3.3195 %
||T1||/||T2|| : 5.3968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.692871 |
| 3 7 | 1 1 | 129 | | 0.692871 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052057 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.045153 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052057 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.045153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4515 %
Double Excitation Contribution : 3.5485 %
||T1||/||T2|| : 5.2136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.687251 |
| 3 7 | 1 1 | 129 | | 0.687251 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.051203 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.043228 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.051203 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.043228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196419
Printed all double excitations greater than 0.037675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5140 %
Double Excitation Contribution : 3.4860 %
||T1||/||T2|| : 5.2618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.948525 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.069673 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.038185 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.038185 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.054953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.196483
Printed all double excitations greater than 0.037342
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6211034880 16.9010856455
2 0.6422868299 17.4775137017
3 0.8829046809 24.0250584929
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.469443306092728
@@ 5 2 -198.448259964162048
@@ 5 3 -198.207642113165377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0530 %
Double Excitation Contribution (+/-): 0.3201 % / 0.6270 %
||T1||/||T2|| : 10.2271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.695200 |
| 3 7 | 1 1 | 129 | | 0.695200 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.004851 |
| 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.007829 |
| 5 1 1 1 | 25 3 2 1 | 53 3 | (-) 339 | -0.004640 |
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.004456 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.004456 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.017368 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.017368 |
| 5 1 1 1 | 25 4 1 2 | 25 31 | (-) 4315 | 0.004217 |
| 5 1 1 1 | 12 4 2 2 | 40 31 | (-) 4330 | 0.004217 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.006912 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.006912 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.004851 |
| 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.007829 |
| 6 1 2 1 | 12 3 1 1 | 68 3 | (-) 354 | -0.004640 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004378 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004378 |
| 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | 0.005259 |
| 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | 0.004227 |
| 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | 0.005356 |
| 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | 0.005259 |
| 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | 0.004227 |
| 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.004739 |
| 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | -0.004739 |
| 5 6 1 6 | 3 1 2 1 | 31 113 | (-) 16047 | 0.004348 |
| 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | -0.009633 |
| 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004597 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.013777 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.014972 |
| 5 6 1 6 | 16 2 1 1 | 16 114 | (+) 16175 | 0.004900 |
| 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | -0.007368 |
| 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.007777 |
| 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.011010 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.005442 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.005830 |
| 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | -0.004598 |
| 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | 0.006156 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | 0.007017 |
| 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.006827 |
| 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.007837 |
| 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.008894 |
| 7 6 3 6 | 10 5 1 1 | 81 117 | (-) 16669 | 0.004387 |
| 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.008023 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.005552 |
| 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.006069 |
| 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.006627 |
| 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.006930 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.008654 |
| 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | 0.006377 |
| 2 6 6 6 | 7 1 1 1 | 120 113 | (-) 16136 | -0.004029 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.018979 |
| 5 7 1 7 | 16 1 1 1 | 16 128 | (-) 18177 | 0.004348 |
| 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.007777 |
| 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.011010 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.005442 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | 0.005830 |
| 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | -0.004598 |
| 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | 0.006156 |
| 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | -0.009633 |
| 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | 0.004597 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | -0.015758 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.005552 |
| 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.006254 |
| 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.006627 |
| 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.006930 |
| 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.006155 |
| 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.006069 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | 0.007017 |
| 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.006827 |
| 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.007837 |
| 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.008894 |
| 7 7 3 7 | 10 5 1 1 | 81 132 | (-) 18814 | 0.004387 |
| 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.008023 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.008654 |
| 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | 0.006377 |
| 1 7 5 7 | 19 1 1 1 | 105 128 | (-) 18266 | -0.004029 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.014972 |
| 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | -0.007368 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.018979 |
| 6 1 1 2 | 1 2 1 1 | 1 32 | (+) 23903 | 0.004570 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.016447 |
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005461 |
| 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.004804 |
| 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.006098 |
| 5 6 2 5 | 3 2 1 1 | 33 67 | (-) 27995 | 0.004231 |
| 5 6 2 5 | 28 2 1 1 | 58 67 | (-) 28020 | -0.004231 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.005220 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (-) 28043 | 0.004191 |
| 1 6 6 5 | 1 2 1 1 | 82 67 | (-) 28044 | 0.004973 |
| 1 6 6 5 | 2 2 1 1 | 83 67 | (+) 28045 | 0.004204 |
| 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.004595 |
| 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004595 |
| 5 5 2 6 | 1 2 1 1 | 31 82 | (-) 29733 | 0.004555 |
| 5 5 2 6 | 3 2 1 1 | 33 82 | (-) 29735 | -0.004328 |
| 5 5 2 6 | 28 2 1 1 | 58 82 | (-) 29760 | 0.004328 |
| 7 1 1 3 | 1 2 1 1 | 1 40 | (+) 38287 | 0.004570 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.016447 |
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.005461 |
| 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | -0.004804 |
| 8 7 2 5 | 1 2 1 1 | 31 67 | (-) 41449 | -0.004231 |
| 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.006098 |
| 5 7 3 5 | 3 2 1 1 | 41 67 | (-) 41459 | -0.004231 |
| 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | -0.004595 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.005220 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (-) 41507 | 0.004191 |
| 1 7 7 5 | 1 2 1 1 | 90 67 | (-) 41508 | 0.004973 |
| 1 7 7 5 | 2 2 1 1 | 91 67 | (+) 41509 | 0.004204 |
| 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | -0.004595 |
| 8 5 2 7 | 1 2 1 1 | 31 90 | (-) 44117 | 0.004328 |
| 5 5 3 7 | 1 2 1 1 | 39 90 | (-) 44125 | 0.004555 |
| 5 5 3 7 | 3 2 1 1 | 41 90 | (-) 44127 | 0.004328 |
| 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | -0.005356 |
| 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.015758 |
| 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.006254 |
| 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.006155 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.013777 |
| 2 7 7 6 | 2 1 1 1 | 71 55 | (+) 51825 | -0.004900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.003893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9603 %
Double Excitation Contribution (+/-): 0.2808 % / 0.7588 %
||T1||/||T2|| : 9.7563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.699643 |
| 3 7 | 1 1 | 129 | | -0.699643 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.005094 |
| 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.007925 |
| 5 1 1 1 | 25 3 2 1 | 53 3 | (-) 339 | -0.004899 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.017889 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.017889 |
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.006970 |
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.006970 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.005094 |
| 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | 0.007925 |
| 6 1 2 1 | 12 3 1 1 | 68 3 | (-) 354 | 0.004899 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004725 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004520 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004725 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.004520 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 8022 | -0.006281 |
| 3 2 7 2 | 14 2 1 1 | 142 56 | (-) 8007 | 0.005585 |
| 3 2 7 2 | 13 3 1 1 | 141 57 | (-) 8149 | 0.004289 |
| 2 3 6 3 | 14 2 1 1 | 127 71 | (-) 10137 | 0.006281 |
| 3 3 7 3 | 14 2 1 1 | 142 71 | (-) 10152 | -0.005585 |
| 3 3 7 3 | 13 3 1 1 | 141 72 | (-) 10294 | -0.004289 |
| 1 5 5 5 | 26 2 1 1 | 112 86 | (-) 12267 | -0.006182 |
| 2 5 6 5 | 14 2 1 1 | 127 86 | (-) 12282 | 0.006182 |
| 5 6 1 6 | 3 1 2 1 | 31 113 | (-) 16047 | 0.005014 |
| 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | -0.009737 |
| 5 6 1 6 | 2 2 1 1 | 2 114 | (-) 16161 | 0.004628 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.013295 |
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.017031 |
| 5 6 1 6 | 16 2 1 1 | 16 114 | (+) 16175 | 0.006663 |
| 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | -0.005996 |
| 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.007026 |
| 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.011928 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.005502 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | 0.005695 |
| 6 6 2 6 | 6 1 1 1 | 62 113 | (+) 16078 | -0.004547 |
| 6 6 2 6 | 6 1 1 1 | 62 113 | (-) 16078 | 0.006197 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | 0.007075 |
| 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.006983 |
| 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.007959 |
| 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.009065 |
| 7 6 3 6 | 10 5 1 1 | 81 117 | (-) 16669 | 0.004428 |
| 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.008092 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.019603 |
| 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.007242 |
| 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | -0.006607 |
| 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | 0.004921 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.009268 |
| 2 6 6 6 | 4 1 1 1 | 117 113 | (-) 16133 | 0.006789 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.019358 |
| 5 7 1 7 | 16 1 1 1 | 16 128 | (-) 18177 | -0.005014 |
| 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | 0.007026 |
| 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | -0.011928 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | 0.005502 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005695 |
| 5 7 1 7 | 19 1 2 1 | 47 128 | (+) 18208 | 0.004547 |
| 5 7 1 7 | 19 1 2 1 | 47 128 | (-) 18208 | -0.006197 |
| 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | 0.009737 |
| 5 7 1 7 | 2 2 1 1 | 2 129 | (-) 18306 | -0.004628 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | 0.004591 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.019603 |
| 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.006801 |
| 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.006607 |
| 6 7 2 7 | 12 3 1 1 | 68 130 | (+) 18515 | -0.006625 |
| 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.004921 |
| 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | 0.005192 |
| 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | -0.007242 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | -0.007075 |
| 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | -0.006983 |
| 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | -0.007959 |
| 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | 0.009065 |
| 7 7 3 7 | 10 5 1 1 | 81 132 | (-) 18814 | -0.004428 |
| 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | -0.008092 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.009268 |
| 1 7 5 7 | 16 1 1 1 | 102 128 | (-) 18263 | -0.006789 |
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.017031 |
| 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | 0.005996 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.019358 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.004534 |
| 6 1 1 2 | 1 2 1 1 | 1 32 | (+) 23903 | 0.004510 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.016243 |
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005404 |
| 6 6 1 5 | 2 2 2 1 | 17 67 | (-) 27979 | -0.005099 |
| 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.005252 |
| 5 6 2 5 | 3 2 1 1 | 33 67 | (-) 27995 | 0.004718 |
| 5 6 2 5 | 28 2 1 1 | 58 67 | (-) 28020 | -0.004624 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004743 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (-) 28043 | 0.004334 |
| 1 6 6 5 | 1 2 1 1 | 82 67 | (+) 28044 | -0.004138 |
| 1 6 6 5 | 1 2 1 1 | 82 67 | (-) 28044 | 0.005309 |
| 1 6 6 5 | 3 2 1 1 | 84 67 | (-) 28046 | 0.005030 |
| 4 6 7 5 | 1 2 1 1 | 109 67 | (-) 28071 | -0.004164 |
| 5 5 2 6 | 1 2 1 1 | 31 82 | (-) 29733 | 0.004762 |
| 5 5 2 6 | 3 2 1 1 | 33 82 | (-) 29735 | -0.004855 |
| 5 5 2 6 | 28 2 1 1 | 58 82 | (-) 29760 | 0.004901 |
| 4 5 7 6 | 1 2 1 1 | 109 82 | (+) 29811 | -0.006706 |
| 4 5 7 6 | 1 2 1 1 | 109 82 | (-) 29811 | 0.004912 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.004534 |
| 7 1 1 3 | 1 2 1 1 | 1 40 | (+) 38287 | -0.004510 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.016243 |
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | 0.005404 |
| 7 7 1 5 | 2 2 2 1 | 17 67 | (-) 41435 | 0.005099 |
| 8 7 2 5 | 1 2 1 1 | 31 67 | (-) 41449 | 0.004624 |
| 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | -0.005252 |
| 5 7 3 5 | 3 2 1 1 | 41 67 | (-) 41459 | 0.004718 |
| 3 7 5 5 | 15 2 1 1 | 81 67 | (-) 41499 | 0.004164 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004743 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (-) 41507 | -0.004334 |
| 1 7 7 5 | 1 2 1 1 | 90 67 | (+) 41508 | 0.004138 |
| 1 7 7 5 | 1 2 1 1 | 90 67 | (-) 41508 | -0.005309 |
| 1 7 7 5 | 3 2 1 1 | 92 67 | (-) 41510 | 0.005030 |
| 8 5 2 7 | 1 2 1 1 | 31 90 | (-) 44117 | -0.004901 |
| 5 5 3 7 | 1 2 1 1 | 39 90 | (-) 44125 | -0.004762 |
| 5 5 3 7 | 3 2 1 1 | 41 90 | (-) 44127 | -0.004855 |
| 3 5 5 7 | 15 2 1 1 | 81 90 | (-) 44167 | -0.004912 |
| 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.004591 |
| 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | 0.006801 |
| 6 7 3 6 | 3 1 1 1 | 34 55 | (+) 51788 | -0.006625 |
| 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.005192 |
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.013295 |
| 2 7 7 6 | 2 1 1 1 | 71 55 | (+) 51825 | 0.006663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.004079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0696 %
Double Excitation Contribution (+/-): 0.2590 % / 0.6715 %
||T1||/||T2|| : 10.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.872671 |
| 5 1 | 2 2 | 30 | | 0.441849 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.023800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019292
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5664979191 15.4151925319
2 0.7380934277 20.0845438435
3 0.9386339703 25.5415295988
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.524048874930344
@@ 6 2 -198.352453366390336
@@ 6 3 -198.151912823754628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5295 %
Double Excitation Contribution : 3.4705 %
||T1||/||T2|| : 5.2739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.965773 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.048932 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.037798 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.060303 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.044874 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.042270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196499
Printed all double excitations greater than 0.037259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4049 %
Double Excitation Contribution : 3.5951 %
||T1||/||T2|| : 5.1784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.959183 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.047339 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.061637 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.048392 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.042335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196372
Printed all double excitations greater than 0.037921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8468 %
Double Excitation Contribution : 5.1532 %
||T1||/||T2|| : 4.2901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.890346 |
| 5 2 | 2 1 | 32 | | 0.345862 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.085303 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.061813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194779
Printed all double excitations greater than 0.045402
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5525699972 15.0361944963
2 0.7344302386 19.9848633981
3 0.9024482726 24.5568666745
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.537976796887278
@@ 6 2 -198.356116555468361
@@ 6 3 -198.188098521503747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9303 %
Double Excitation Contribution (+/-): 0.3001 % / 0.7695 %
||T1||/||T2|| : 9.6171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.978970 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.024617 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.022004 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.026556 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.023136 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.022502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8518 %
Double Excitation Contribution (+/-): 0.3075 % / 0.8407 %
||T1||/||T2|| : 9.2784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.973719 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.024164 |
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.021585 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.028983 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.024746 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.022341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4855 %
Double Excitation Contribution (+/-): 0.3639 % / 1.1506 %
||T1||/||T2|| : 8.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.850613 |
| 5 2 | 2 1 | 32 | | 0.456732 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.028130 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.041388 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.028623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024613
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5664979191 15.4151925319
2 0.7380934277 20.0845438435
3 0.9386339703 25.5415295988
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.524048874930315
@@ 7 2 -198.352453366390307
@@ 7 3 -198.151912823754657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5295 %
Double Excitation Contribution : 3.4705 %
||T1||/||T2|| : 5.2739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.965773 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.048932 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.037798 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.060303 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.042270 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.044874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196499
Printed all double excitations greater than 0.037259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4049 %
Double Excitation Contribution : 3.5951 %
||T1||/||T2|| : 5.1784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.959183 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.047339 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.048392 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.061637 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.042335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196372
Printed all double excitations greater than 0.037921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8468 %
Double Excitation Contribution : 5.1532 %
||T1||/||T2|| : 4.2901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.890346 |
| 5 3 | 2 1 | 40 | | 0.345862 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.085303 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.061813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194779
Printed all double excitations greater than 0.045402
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5525699972 15.0361944963
2 0.7344302386 19.9848633981
3 0.9024482726 24.5568666745
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.537976796887250
@@ 7 2 -198.356116555468333
@@ 7 3 -198.188098521503747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9303 %
Double Excitation Contribution (+/-): 0.3001 % / 0.7695 %
||T1||/||T2|| : 9.6171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.978970 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.024617 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.022004 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.026556 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.022502 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.023136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8518 %
Double Excitation Contribution (+/-): 0.3075 % / 0.8407 %
||T1||/||T2|| : 9.2784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.973719 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.024164 |
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.021585 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.024746 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.028983 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.022341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4855 %
Double Excitation Contribution (+/-): 0.3639 % / 1.1506 %
||T1||/||T2|| : 8.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.850613 |
| 5 3 | 2 1 | 40 | | 0.456732 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.028130 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.041388 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.028623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198480
Printed all double excitations greater than 0.024613
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6535197574 17.7831772086
2 0.6570403362 17.8789770305
3 1.2450553506 33.8796795081
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.437027036628223
@@ 8 2 -198.433506457845937
@@ 8 3 -197.845491443464113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6805 %
Double Excitation Contribution : 3.3195 %
||T1||/||T2|| : 5.3968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.692871 |
| 3 6 | 1 1 | 55 | | 0.692871 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.040636 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.040636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196653
Printed all double excitations greater than 0.036439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8194 %
Double Excitation Contribution : 3.1806 %
||T1||/||T2|| : 5.5173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.693204 |
| 3 6 | 1 1 | 55 | | -0.693204 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.040160 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.040160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.196794
Printed all double excitations greater than 0.035668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9582 %
Double Excitation Contribution : 5.0418 %
||T1||/||T2|| : 4.3398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.686645 |
| 7 2 | 1 1 | 17 | | 0.686514 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.062605 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.062617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044908
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6422875738 17.4775339429
2 0.6577199309 17.8974697435
3 1.2375739635 33.6761006084
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.448259220311769
@@ 8 2 -198.432826863125314
@@ 8 3 -197.852972830596968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9603 %
Double Excitation Contribution (+/-): 0.2808 % / 0.7588 %
||T1||/||T2|| : 9.7563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.699643 |
| 3 6 | 1 1 | 55 | | 0.699643 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.005094 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005094 |
| 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | -0.004899 |
| 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | -0.004899 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | -0.007925 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.007925 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.017889 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.017889 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006970 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.004725 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.004520 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.004725 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.004520 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | 0.006970 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | 0.006861 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.005006 |
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004550 |
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004550 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | 0.005006 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.006861 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | -0.006182 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006182 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | 0.007982 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006325 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.006584 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | -0.007742 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.004785 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | -0.008017 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.004166 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005968 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.013296 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.006663 |
| 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | 0.004443 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | -0.004785 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | 0.004591 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.007742 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | -0.004166 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | -0.005968 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008017 |
| 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004443 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | 0.006325 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.006584 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007460 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.007982 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.004534 |
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | 0.004509 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | -0.016244 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | -0.005404 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005099 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004717 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005252 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004623 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.005029 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.004743 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.004334 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | -0.004138 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | 0.005308 |
| 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | -0.004164 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | 0.004856 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | 0.004762 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | 0.004901 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (+) 21500 | -0.006705 |
| 1 8 6 6 | 11 2 1 1 | 92 82 | (-) 21500 | 0.004912 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.004534 |
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.004509 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.016244 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005404 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | -0.005099 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | 0.005252 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | 0.004623 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | -0.004717 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | 0.004743 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | 0.004334 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | -0.004138 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | 0.005308 |
| 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | 0.004164 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | -0.005029 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | 0.004762 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004901 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004856 |
| 4 5 6 6 | 3 10 1 1 | 84 90 | (-) 35876 | -0.004912 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | 0.012592 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | 0.007256 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | 0.005014 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | 0.009268 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | 0.006789 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | 0.007650 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | -0.007026 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | 0.011928 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | -0.005502 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | 0.005696 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.019563 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.008609 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | -0.004547 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | 0.006197 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.013296 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.016828 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.006663 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.007124 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | -0.004591 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | 0.014088 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | -0.007460 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | 0.008078 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.004547 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006197 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.019563 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008609 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.012592 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007256 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.014088 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008078 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005014 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009268 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006789 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.007650 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007026 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.011928 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.005502 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.005696 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.016828 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.007124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.004079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8934 %
Double Excitation Contribution (+/-): 0.2990 % / 0.8077 %
||T1||/||T2|| : 9.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.700589 |
| 3 6 | 1 1 | 55 | | -0.700589 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005106 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.005106 |
| 5 4 1 1 | 14 2 2 1 | 42 2 | (-) 185 | 0.004918 |
| 6 4 2 1 | 1 2 1 1 | 57 2 | (-) 200 | -0.004918 |
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.007889 |
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.007889 |
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.017924 |
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.017924 |
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006952 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.005031 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.004906 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.005031 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.004906 |
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006952 |
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.007042 |
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.005060 |
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | -0.004603 |
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | 0.004603 |
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.005060 |
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.007042 |
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.006496 |
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.006496 |
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.008037 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.006699 |
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.006635 |
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.010042 |
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.006086 |
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008194 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.005128 |
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.005754 |
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.013821 |
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | -0.007279 |
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004281 |
| 2 7 6 6 | 8 15 1 1 | 121 69 | (-) 9845 | -0.004437 |
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.006086 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (+) 10784 | 0.004428 |
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.010042 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.005128 |
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.005754 |
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008194 |
| 1 6 5 7 | 23 9 1 1 | 109 78 | (-) 11120 | 0.004437 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.006699 |
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.006635 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.007533 |
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.008037 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.004588 |
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | -0.004454 |
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.016232 |
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005363 |
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005237 |
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004827 |
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.005291 |
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004827 |
| 2 7 5 5 | 15 2 1 1 | 81 67 | (-) 19749 | -0.004341 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (+) 19757 | 0.004650 |
| 1 7 6 5 | 8 2 1 1 | 89 67 | (-) 19757 | 0.004393 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (+) 19758 | -0.004394 |
| 1 7 6 5 | 9 2 1 1 | 90 67 | (-) 19758 | 0.005618 |
| 1 7 6 5 | 11 2 1 1 | 92 67 | (-) 19760 | -0.004341 |
| 5 8 2 6 | 1 2 1 1 | 31 82 | (-) 21439 | -0.004969 |
| 5 8 2 6 | 9 2 1 1 | 39 82 | (-) 21447 | -0.004290 |
| 5 8 2 6 | 11 2 1 1 | 41 82 | (-) 21449 | -0.004969 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.008459 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.007165 |
| 1 8 6 6 | 9 3 1 1 | 90 83 | (+) 21614 | 0.004675 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.004588 |
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.004454 |
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.016232 |
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005363 |
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005237 |
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.005291 |
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004827 |
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004827 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (+) 33205 | -0.004650 |
| 3 6 5 5 | 15 2 1 1 | 81 67 | (-) 33205 | -0.004393 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (+) 33206 | 0.004394 |
| 4 6 6 5 | 1 2 1 1 | 82 67 | (-) 33206 | -0.005618 |
| 4 6 6 5 | 3 2 1 1 | 84 67 | (-) 33208 | -0.004341 |
| 1 6 7 5 | 20 2 1 1 | 109 67 | (-) 33233 | 0.004341 |
| 8 5 2 6 | 1 10 1 1 | 31 90 | (-) 35823 | 0.004290 |
| 8 5 2 6 | 3 10 1 1 | 33 90 | (-) 35825 | -0.004969 |
| 5 5 3 6 | 20 10 1 1 | 58 90 | (-) 35850 | 0.004969 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.007165 |
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.012537 |
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007257 |
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005071 |
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.009330 |
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.006866 |
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.007702 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.006913 |
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.012066 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.005462 |
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.005628 |
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.019779 |
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | 0.008656 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.004514 |
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006182 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.013821 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.017356 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | -0.007279 |
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | 0.006919 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (+) 46647 | 0.004428 |
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.016493 |
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.007533 |
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.008233 |
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004281 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.004514 |
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006182 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.019779 |
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | -0.008656 |
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.012537 |
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007257 |
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.016493 |
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.008233 |
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005071 |
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.009330 |
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.006866 |
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.007702 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.006913 |
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.012066 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.005462 |
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.005628 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.017356 |
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | -0.006919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.004208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3256 %
Double Excitation Contribution (+/-): 0.4367 % / 1.2377 %
||T1||/||T2|| : 7.6631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 32 | | 0.697574 |
| 7 2 | 1 1 | 17 | | 0.697588 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.026331 |
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.032130 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.026330 |
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.032129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025880
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 54733
Total number of amplitudes in ccsd : 54875
Iter. 1: Coupled cluster RSTAR energy : -199.0905467940717699
Iter. 1: Coupled cluster CC3 energy : -199.1043845358774433
Iter. 2: Coupled cluster CC3 energy : -199.1040713615342099
Iter. 3: Coupled cluster CC3 energy : -199.1042582885000058
Iter. 4: Coupled cluster CC3 energy : -199.1042885944768841
Iter. 5: Coupled cluster CC3 energy : -199.1042811060655708
Iter. 6: Coupled cluster CC3 energy : -199.1042814490526496
Iter. 7: Coupled cluster CC3 energy : -199.1042815690924783
Iter. 8: Coupled cluster CC3 energy : -199.1042815189734370
Iter. 9: Coupled cluster CC3 energy : -199.1042815176525949
CC3 energy converged to within 0.10D-07 is -199.104281517653
Final 2-norm of the CC vector function: 2.62340895D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.5537679839
Total RSTAR energy: -199.0905467941
Total CC3 energy: -199.1042815177
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54875
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.007931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8252185141 22.4553380439
2 0.8899850090 24.2177240208
3 1.0070168204 27.4023216056
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.279063003567842
@@ 1 2 -198.214296508661306
@@ 1 3 -198.097264697259732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0826 %
Double Excitation Contribution : 3.9174 %
||T1||/||T2|| : 4.9525
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 | 113 | | 0.686902 |
| 7 7 | 1 1 | 128 | | -0.686902 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.043049 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.043049 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053784 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0730 %
Double Excitation Contribution : 4.9270 %
||T1||/||T2|| : 4.3928
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 | 113 | | 0.665586 |
| 7 7 | 1 1 | 128 | | 0.665586 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053549 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.084186 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.053549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6235 %
Double Excitation Contribution : 4.3765 %
||T1||/||T2|| : 4.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.933805 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.048280 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.056530 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.056530 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.062869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.195575
Printed all double excitations greater than 0.041840
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.007017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825216 22.455279
2 0.889982 24.217638
3 1.007015 27.402267
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.097266703938459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0826 %
Double Excitation Contribution : 3.9174 %
||T1||/||T2|| : 4.9525
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 | 113 | | 0.686902 |
| 7 7 | 1 1 | 128 | | -0.686902 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.043049 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.043049 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053784 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196043
Printed all double excitations greater than 0.039585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0730 %
Double Excitation Contribution : 4.9270 %
||T1||/||T2|| : 4.3928
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 | 113 | | 0.665586 |
| 7 7 | 1 1 | 128 | | 0.665586 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053549 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.084186 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.053549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6235 %
Double Excitation Contribution : 4.3765 %
||T1||/||T2|| : 4.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.933806 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.048280 |
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.056530 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.056530 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.062869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.195575
Printed all double excitations greater than 0.041840
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= 0.889982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825074 22.451405
2 0.889783 24.212225
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= 0.889783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825074 22.451393
2 0.889782 24.212207
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.214499237403629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1130 %
Double Excitation Contribution : 3.8870 %
||T1||/||T2|| : 4.9726
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 | 113 | | 0.687012 |
| 7 7 | 1 1 | 128 | | -0.687012 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.042839 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.042839 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053399 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196074
Printed all double excitations greater than 0.039431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1251 %
Double Excitation Contribution : 4.8749 %
||T1||/||T2|| : 4.4174
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 | 113 | | 0.665856 |
| 7 7 | 1 1 | 128 | | 0.665856 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053101 |
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.083317 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.053101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044158
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.825074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824998 22.449348
Converged root to diff. 0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.279283126079463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1277 %
Double Excitation Contribution : 3.8723 %
||T1||/||T2|| : 4.9824
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 | 113 | | 0.687069 |
| 7 7 | 1 1 | 128 | | -0.687069 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.042722 |
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.042722 |
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.053205 |
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.053205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039356
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 109608
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.962918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7873873074 21.4258985447
2 0.8115605571 22.0836861291
3 0.9634160531 26.2158843739
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.316894210216816
@@ 1 2 -198.292720960544415
@@ 1 3 -198.140865464589666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9084 %
Double Excitation Contribution (+/-): 0.5100 % / 0.5815 %
||T1||/||T2|| : 9.5190
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 | 113 | | 0.674094 |
| 7 7 | 1 1 | 128 | | 0.674094 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7131 %
Double Excitation Contribution (+/-): 0.3366 % / 0.9503 %
||T1||/||T2|| : 8.7582
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 | 113 | | -0.691308 |
| 7 7 | 1 1 | 128 | | 0.691308 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.043242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5937 %
Double Excitation Contribution (+/-): 0.4140 % / 0.9923 %
||T1||/||T2|| : 8.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.956264 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.029118 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.029118 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.036008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023717
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= 0.963416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787389 21.425943
2 0.811562 22.083733
3 0.963418 26.215928
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.140863866718320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9084 %
Double Excitation Contribution (+/-): 0.5100 % / 0.5815 %
||T1||/||T2|| : 9.5190
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 | 113 | | 0.674094 |
| 7 7 | 1 1 | 128 | | 0.674094 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7131 %
Double Excitation Contribution (+/-): 0.3366 % / 0.9503 %
||T1||/||T2|| : 8.7582
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 | 113 | | -0.691308 |
| 7 7 | 1 1 | 128 | | 0.691308 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.043242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5937 %
Double Excitation Contribution (+/-): 0.4140 % / 0.9923 %
||T1||/||T2|| : 8.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.956264 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.029118 |
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.029118 |
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.036008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023717
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= 0.811562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787139 21.419133
2 0.811340 22.077695
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= 0.811340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787138 21.419115
2 0.811340 22.077677
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 -198.292941809129104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9183 %
Double Excitation Contribution (+/-): 0.5039 % / 0.5778 %
||T1||/||T2|| : 9.5630
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 | 113 | | 0.674146 |
| 7 7 | 1 1 | 128 | | 0.674146 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7254 %
Double Excitation Contribution (+/-): 0.3336 % / 0.9410 %
||T1||/||T2|| : 8.8009
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 | 113 | | -0.691365 |
| 7 7 | 1 1 | 128 | | 0.691365 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.042810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022580
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.787138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.787109 21.418314
Converged root to diff. 0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.317172944267213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.5030 % / 0.5772 %
||T1||/||T2|| : 9.5697
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 | 113 | | 0.674154 |
| 7 7 | 1 1 | 128 | | 0.674154 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.035484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020786
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.991805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5248232049 14.2811658722
2 0.7522268011 20.4691324970
3 0.9898818770 26.9360560786
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.579458312703196
@@ 2 2 -198.352054716579147
@@ 2 3 -198.114399640613044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9676 %
Double Excitation Contribution : 4.0324 %
||T1||/||T2|| : 4.8784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.920090 |
| 5 6 | 2 1 | 82 | | 0.304180 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.051147 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.040671 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.046318 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.061568 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.052215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195926
Printed all double excitations greater than 0.040162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9482 %
Double Excitation Contribution : 4.0518 %
||T1||/||T2|| : 4.8662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.301810 |
| 5 6 | 2 1 | 82 | | 0.909935 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.051863 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.064156 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.055256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195906
Printed all double excitations greater than 0.040258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9588 %
Double Excitation Contribution : 7.0412 %
||T1||/||T2|| : 3.6335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.942562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.056098 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.065768 |
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.055032 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.106052 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.077399 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.062575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192830
Printed all double excitations greater than 0.053071
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= 0.989882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524820 14.281070
2 0.752227 20.469125
3 0.989881 26.936039
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.114400283125917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9676 %
Double Excitation Contribution : 4.0324 %
||T1||/||T2|| : 4.8784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.920093 |
| 5 6 | 2 1 | 82 | | 0.304171 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.051148 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.040671 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.046318 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.061569 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.052215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195926
Printed all double excitations greater than 0.040162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9482 %
Double Excitation Contribution : 4.0518 %
||T1||/||T2|| : 4.8663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.301794 |
| 5 6 | 2 1 | 82 | | 0.909940 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.051862 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.064154 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.055256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195906
Printed all double excitations greater than 0.040258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9600 %
Double Excitation Contribution : 7.0400 %
||T1||/||T2|| : 3.6338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.942567 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.056093 |
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.065758 |
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.055023 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.106049 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.077382 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.062567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192832
Printed all double excitations greater than 0.053066
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= 0.752227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524575 14.274404
2 0.752328 20.471884
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= 0.752328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524575 14.274408
2 0.752328 20.471884
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.351953597840577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0299 %
Double Excitation Contribution : 3.9701 %
||T1||/||T2|| : 4.9182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.920746 |
| 5 6 | 2 1 | 82 | | 0.303323 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.050045 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.040100 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045926 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.060493 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.052002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0134 %
Double Excitation Contribution : 3.9866 %
||T1||/||T2|| : 4.9075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.300585 |
| 5 6 | 2 1 | 82 | | 0.910686 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.050478 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.062720 |
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.055128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195973
Printed all double excitations greater than 0.039933
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524392 14.269426
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524392 14.269419
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.579889990216031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0808 %
Double Excitation Contribution : 3.9192 %
||T1||/||T2|| : 4.9513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.921258 |
| 5 6 | 2 1 | 82 | | 0.302683 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.049154 |
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.039640 |
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.045595 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.059622 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.051818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.039594
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.966286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4838827473 13.1671193499
2 0.7130821823 19.4039532351
3 0.9648583540 26.2551313778
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.620398770333338
@@ 2 2 -198.391199335381316
@@ 2 3 -198.139423163692754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7738 %
Double Excitation Contribution (+/-): 0.3318 % / 0.8944 %
||T1||/||T2|| : 8.9751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.879669 |
| 5 6 | 2 1 | 82 | | 0.423710 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.028698 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5954 %
Double Excitation Contribution (+/-): 0.3628 % / 1.0418 %
||T1||/||T2|| : 8.3782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.425266 |
| 5 6 | 2 1 | 82 | | 0.872075 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.023958 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.030068 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.026135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6729 %
Double Excitation Contribution (+/-): 0.6200 % / 1.7071 %
||T1||/||T2|| : 6.4786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.929627 |
| 1 2 | 2 1 | 32 | | -0.203955 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | -0.032355 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.039159 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.051834 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.047093 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.032360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030510
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= 0.964858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483879 13.167013
2 0.713079 19.403871
3 0.964853 26.254979
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.139428754896443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7738 %
Double Excitation Contribution (+/-): 0.3318 % / 0.8944 %
||T1||/||T2|| : 8.9750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.879676 |
| 5 6 | 2 1 | 82 | | 0.423697 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.028699 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5954 %
Double Excitation Contribution (+/-): 0.3628 % / 1.0418 %
||T1||/||T2|| : 8.3782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.425248 |
| 5 6 | 2 1 | 82 | | 0.872083 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.023957 |
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.030068 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.026135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6729 %
Double Excitation Contribution (+/-): 0.6200 % / 1.7071 %
||T1||/||T2|| : 6.4786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.929627 |
| 1 2 | 2 1 | 32 | | -0.203955 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | -0.032355 |
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.039158 |
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.051834 |
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.047093 |
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.032360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030510
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= 0.713079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483678 13.161549
2 0.713085 19.404029
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.391196550574563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7921 %
Double Excitation Contribution (+/-): 0.3266 % / 0.8813 %
||T1||/||T2|| : 9.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.880376 |
| 5 6 | 2 1 | 82 | | 0.422565 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.028195 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6225 %
Double Excitation Contribution (+/-): 0.3550 % / 1.0225 %
||T1||/||T2|| : 8.4615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | -0.423744 |
| 5 6 | 2 1 | 82 | | 0.872962 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.029271 |
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.025430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023473
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483542 13.157857
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483542 13.157850
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.620739426368033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8064 %
Double Excitation Contribution (+/-): 0.3226 % / 0.8710 %
||T1||/||T2|| : 9.0984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 81 | | 0.880905 |
| 5 6 | 2 1 | 82 | | 0.421713 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.027796 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.025662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021850
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.991805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5248232049 14.2811658722
2 0.7522268011 20.4691324970
3 0.9898818770 26.9360560786
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.579458312703139
@@ 3 2 -198.352054716579119
@@ 3 3 -198.114399640613044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9676 %
Double Excitation Contribution : 4.0324 %
||T1||/||T2|| : 4.8784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.920090 |
| 5 7 | 2 1 | 90 | | 0.304180 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.040671 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.046318 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.051147 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.061568 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.052215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195926
Printed all double excitations greater than 0.040162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9482 %
Double Excitation Contribution : 4.0518 %
||T1||/||T2|| : 4.8662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.301810 |
| 5 7 | 2 1 | 90 | | 0.909935 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.051863 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.064156 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.055256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195906
Printed all double excitations greater than 0.040258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9588 %
Double Excitation Contribution : 7.0412 %
||T1||/||T2|| : 3.6335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.942562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.056098 |
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.055032 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.065768 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.062575 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.106052 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.077399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192830
Printed all double excitations greater than 0.053071
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= 0.989882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524820 14.281070
2 0.752227 20.469125
3 0.989881 26.936039
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.114400283125917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9676 %
Double Excitation Contribution : 4.0324 %
||T1||/||T2|| : 4.8784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.920093 |
| 5 7 | 2 1 | 90 | | 0.304171 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.040671 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.046318 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.051148 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.061569 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.052215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195926
Printed all double excitations greater than 0.040162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9482 %
Double Excitation Contribution : 4.0518 %
||T1||/||T2|| : 4.8663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.301794 |
| 5 7 | 2 1 | 90 | | 0.909940 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.051862 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.064154 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.055256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195906
Printed all double excitations greater than 0.040258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9600 %
Double Excitation Contribution : 7.0400 %
||T1||/||T2|| : 3.6338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.942567 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.056093 |
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.055023 |
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.065758 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.062567 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.106049 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.077382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192832
Printed all double excitations greater than 0.053066
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= 0.752227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524575 14.274404
2 0.752328 20.471884
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= 0.752328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524575 14.274408
2 0.752328 20.471884
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.351953597840549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0299 %
Double Excitation Contribution : 3.9701 %
||T1||/||T2|| : 4.9182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.920746 |
| 5 7 | 2 1 | 90 | | 0.303323 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.040100 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045926 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.050045 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.060493 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.052002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0134 %
Double Excitation Contribution : 3.9866 %
||T1||/||T2|| : 4.9075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.300585 |
| 5 7 | 2 1 | 90 | | 0.910686 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.050478 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.062720 |
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.055128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.195973
Printed all double excitations greater than 0.039933
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524392 14.269426
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524392 14.269419
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.579889990216003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0808 %
Double Excitation Contribution : 3.9192 %
||T1||/||T2|| : 4.9513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.921258 |
| 5 7 | 2 1 | 90 | | 0.302683 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.039640 |
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.045595 |
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.049154 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.059622 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.051818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.039594
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.966286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4838827473 13.1671193499
2 0.7130821823 19.4039532351
3 0.9648583540 26.2551313778
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.620398770333310
@@ 3 2 -198.391199335381287
@@ 3 3 -198.139423163692754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7738 %
Double Excitation Contribution (+/-): 0.3318 % / 0.8944 %
||T1||/||T2|| : 8.9751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.879669 |
| 5 7 | 2 1 | 90 | | 0.423710 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.028698 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5954 %
Double Excitation Contribution (+/-): 0.3628 % / 1.0418 %
||T1||/||T2|| : 8.3782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.425266 |
| 5 7 | 2 1 | 90 | | 0.872075 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.030068 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.026135 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.023958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6729 %
Double Excitation Contribution (+/-): 0.6200 % / 1.7071 %
||T1||/||T2|| : 6.4786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.929627 |
| 1 3 | 2 1 | 40 | | -0.203955 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | -0.032355 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.039159 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.032360 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.051834 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.047093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030510
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= 0.964858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483879 13.167013
2 0.713079 19.403871
3 0.964853 26.254979
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.139428754896443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7738 %
Double Excitation Contribution (+/-): 0.3318 % / 0.8944 %
||T1||/||T2|| : 8.9750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.879676 |
| 5 7 | 2 1 | 90 | | 0.423697 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.028699 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5954 %
Double Excitation Contribution (+/-): 0.3628 % / 1.0418 %
||T1||/||T2|| : 8.3782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.425248 |
| 5 7 | 2 1 | 90 | | 0.872083 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.030068 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.026135 |
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.023957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6729 %
Double Excitation Contribution (+/-): 0.6200 % / 1.7071 %
||T1||/||T2|| : 6.4786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.929627 |
| 1 3 | 2 1 | 40 | | -0.203955 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | -0.032355 |
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.039158 |
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.032360 |
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.051834 |
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.047093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197659
Printed all double excitations greater than 0.030510
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= 0.713079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483678 13.161549
2 0.713085 19.404029
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.391196550574534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7921 %
Double Excitation Contribution (+/-): 0.3266 % / 0.8813 %
||T1||/||T2|| : 9.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.880376 |
| 5 7 | 2 1 | 90 | | 0.422565 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.028195 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6225 %
Double Excitation Contribution (+/-): 0.3550 % / 1.0225 %
||T1||/||T2|| : 8.4615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | -0.423744 |
| 5 7 | 2 1 | 90 | | 0.872962 |
+-----------------------------------------------------------------------------+
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.029271 |
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.025430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023473
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483542 13.157857
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.483542 13.157850
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.620739426368004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8064 %
Double Excitation Contribution (+/-): 0.3226 % / 0.8710 %
||T1||/||T2|| : 9.0984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 89 | | 0.880905 |
| 5 7 | 2 1 | 90 | | 0.421713 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.027796 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.025662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021850
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.073114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8253053700 22.4577015136
2 0.8262569328 22.4835948552
3 1.0714020749 29.1543335025
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.278976147651747
@@ 4 2 -198.278024584829524
@@ 4 3 -198.032879442786196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4134 %
Double Excitation Contribution : 4.5866 %
||T1||/||T2|| : 4.5610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.684500 |
| 7 6 | 1 1 | 55 | | 0.684501 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055834 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051813 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055834 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195360
Printed all double excitations greater than 0.042833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8661 %
Double Excitation Contribution : 4.1339 %
||T1||/||T2|| : 4.8156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.685322 |
| 7 6 | 1 1 | 55 | | 0.685334 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.049352 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.049352 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.049351 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195822
Printed all double excitations greater than 0.040664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0461 %
Double Excitation Contribution : 7.9539 %
||T1||/||T2|| : 3.4018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.673398 |
| 3 2 | 1 1 | 17 | | 0.673415 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.074920 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.066432 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.057495 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.074918 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.057493 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.066430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191881
Printed all double excitations greater than 0.056405
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.071402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825302 22.457610
2 0.826253 22.483495
3 1.071400 29.154289
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.032881072498100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4134 %
Double Excitation Contribution : 4.5866 %
||T1||/||T2|| : 4.5610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.684500 |
| 7 6 | 1 1 | 55 | | 0.684501 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055834 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051813 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055834 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195360
Printed all double excitations greater than 0.042833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8661 %
Double Excitation Contribution : 4.1339 %
||T1||/||T2|| : 4.8156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.685322 |
| 7 6 | 1 1 | 55 | | 0.685334 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.049352 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.049352 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.049351 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.049351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195822
Printed all double excitations greater than 0.040664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0461 %
Double Excitation Contribution : 7.9539 %
||T1||/||T2|| : 3.4018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.673398 |
| 3 2 | 1 1 | 17 | | 0.673415 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.074920 |
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.066432 |
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.057495 |
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.074918 |
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.057493 |
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.066430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191881
Printed all double excitations greater than 0.056405
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= 0.826253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825001 22.449419
2 0.825912 22.474217
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= 0.825912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825000 22.449403
2 0.825912 22.474200
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.278369830933684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4945 %
Double Excitation Contribution : 4.5055 %
||T1||/||T2|| : 4.6038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.684801 |
| 7 6 | 1 1 | 55 | | 0.684801 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055049 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051009 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055049 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9348 %
Double Excitation Contribution : 4.0652 %
||T1||/||T2|| : 4.8579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.685587 |
| 7 6 | 1 1 | 55 | | 0.685587 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.048559 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.048559 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.048559 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.048559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195893
Printed all double excitations greater than 0.040325
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.825000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824999 22.449361
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.279282649583507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4945 %
Double Excitation Contribution : 4.5055 %
||T1||/||T2|| : 4.6038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.684801 |
| 7 6 | 1 1 | 55 | | 0.684801 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.055049 |
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.051009 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.055049 |
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.051009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042452
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.066158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8117228939 22.0881035369
2 0.8259700094 22.4757872712
3 1.0498679258 28.5683594977
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.292558623791706
@@ 4 2 -198.278311508272139
@@ 4 3 -198.054413591886089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7038 %
Double Excitation Contribution (+/-): 0.3387 % / 0.9575 %
||T1||/||T2|| : 8.7264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.691274 |
| 7 6 | 1 1 | 55 | | 0.691273 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023435 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5192 %
Double Excitation Contribution (+/-): 0.3575 % / 1.1233 %
||T1||/||T2|| : 8.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.694855 |
| 7 6 | 1 1 | 55 | | 0.694856 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.026945 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7193 %
Double Excitation Contribution (+/-): 2.7933 % / 94.4873 %
||T1||/||T2|| : 0.1672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.106865 |
| 3 2 | 1 1 | 17 | | -0.106865 |
| 6 7 | 1 1 | 70 | | -0.043000 |
| 7 6 | 1 1 | 55 | | 0.043000 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.662879 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.441560 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.441560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9251
Printed all single excitations greater than 0.032981
Printed all double excitations greater than 0.197262
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.049868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811699 22.087449
2 0.825949 22.475206
3 1.050618 28.588770
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.050618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811702 22.087523
2 0.825951 22.475281
3 1.050584 28.587855
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.053697151766841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7053 %
Double Excitation Contribution (+/-): 0.3384 % / 0.9564 %
||T1||/||T2|| : 8.7314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.691281 |
| 7 6 | 1 1 | 55 | | 0.691281 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023409 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5210 %
Double Excitation Contribution (+/-): 0.3571 % / 1.1219 %
||T1||/||T2|| : 8.1618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.694862 |
| 7 6 | 1 1 | 55 | | 0.694862 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.026921 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8333 %
Double Excitation Contribution (+/-): 2.7933 % / 94.3734 %
||T1||/||T2|| : 0.1708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.109630 |
| 3 2 | 1 1 | 17 | | -0.109630 |
| 6 7 | 1 1 | 70 | | -0.042630 |
| 7 6 | 1 1 | 55 | | 0.042630 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.661751 |
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.441737 |
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.441737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9251
Printed all single excitations greater than 0.033665
Printed all double excitations greater than 0.197146
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= 0.825951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811361 22.078266
2 0.825651 22.467096
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= 0.825651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811360 22.078240
2 0.825650 22.467070
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.278631875981773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7243 %
Double Excitation Contribution (+/-): 0.3339 % / 0.9417 %
||T1||/||T2|| : 8.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.691363 |
| 7 6 | 1 1 | 55 | | 0.691363 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023049 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5459 %
Double Excitation Contribution (+/-): 0.3522 % / 1.1020 %
||T1||/||T2|| : 8.2322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | -0.694955 |
| 7 6 | 1 1 | 55 | | 0.694955 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.026554 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024117
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.811360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811346 22.077848
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.292935491102128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7255 %
Double Excitation Contribution (+/-): 0.3336 % / 0.9409 %
||T1||/||T2|| : 8.8012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 70 | | 0.691366 |
| 7 6 | 1 1 | 55 | | 0.691366 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.023032 |
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.023032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022579
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54417
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.939790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6556029566 17.8398639417
2 0.6829653485 18.5844325006
3 0.9396040228 25.5679260686
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.448678561034654
@@ 5 2 -198.421316169136361
@@ 5 3 -198.164677494891009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7513 %
Double Excitation Contribution : 4.2487 %
||T1||/||T2|| : 4.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.689469 |
| 3 7 | 1 1 | 129 | | 0.689469 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061155 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.054032 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061155 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.054032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195705
Printed all double excitations greater than 0.041225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3487 %
Double Excitation Contribution : 4.6513 %
||T1||/||T2|| : 4.5276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.683277 |
| 3 7 | 1 1 | 129 | | 0.683277 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.061034 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.046827 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.052610 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.046827 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061034 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.052610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195293
Printed all double excitations greater than 0.043134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5002 %
Double Excitation Contribution : 4.4998 %
||T1||/||T2|| : 4.6069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.943148 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.077263 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.049286 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.049286 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.063463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042425
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= 0.939604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655603 17.839853
2 0.682965 18.584418
3 0.939604 25.567918
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.164677808616290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7513 %
Double Excitation Contribution : 4.2487 %
||T1||/||T2|| : 4.7473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.689469 |
| 3 7 | 1 1 | 129 | | 0.689469 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061155 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.054032 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061155 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.054032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195705
Printed all double excitations greater than 0.041225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3487 %
Double Excitation Contribution : 4.6513 %
||T1||/||T2|| : 4.5276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.683277 |
| 3 7 | 1 1 | 129 | | 0.683277 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.061034 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.046827 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.052610 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.046827 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061034 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.052610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195293
Printed all double excitations greater than 0.043134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5002 %
Double Excitation Contribution : 4.4998 %
||T1||/||T2|| : 4.6069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.943148 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.077263 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | 0.049286 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | 0.049286 |
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.063463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042425
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= 0.682965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655248 17.830199
2 0.682513 18.572120
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= 0.682513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655247 17.830176
2 0.682512 18.572091
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 -198.421769709937848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8235 %
Double Excitation Contribution : 4.1765 %
||T1||/||T2|| : 4.7899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.689732 |
| 3 7 | 1 1 | 129 | | 0.689732 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.060435 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.053292 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060435 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.053292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195779
Printed all double excitations greater than 0.040873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4385 %
Double Excitation Contribution : 4.5615 %
||T1||/||T2|| : 4.5741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.683629 |
| 3 7 | 1 1 | 129 | | 0.683629 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060232 |
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.046031 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.051791 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.046031 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060232 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.051791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195385
Printed all double excitations greater than 0.042715
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655213 17.829240
Converged root to diff. 0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.449068993243060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8305 %
Double Excitation Contribution : 4.1695 %
||T1||/||T2|| : 4.7941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.689758 |
| 3 7 | 1 1 | 129 | | 0.689758 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.060360 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.053224 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060360 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.053224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040839
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108691
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.882905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6242928003 16.9878712480
2 0.6447725555 17.5451537346
3 0.8833908822 24.0382887031
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.479988717368428
@@ 5 2 -198.459508962193667
@@ 5 3 -198.220890635453316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7827 %
Double Excitation Contribution (+/-): 0.4193 % / 0.7980 %
||T1||/||T2|| : 9.0084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.694293 |
| 3 7 | 1 1 | 129 | | 0.694293 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023704 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6563 %
Double Excitation Contribution (+/-): 0.3648 % / 0.9790 %
||T1||/||T2|| : 8.5686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.698506 |
| 3 7 | 1 1 | 129 | | -0.698506 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.023858 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024295 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.023858 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8337 %
Double Excitation Contribution (+/-): 0.3312 % / 0.8351 %
||T1||/||T2|| : 9.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.870214 |
| 5 1 | 2 2 | 30 | | 0.443812 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.026178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021599
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= 0.883391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624295 16.987920
2 0.644774 17.545203
3 0.883392 24.038313
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.220889740281734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7827 %
Double Excitation Contribution (+/-): 0.4193 % / 0.7980 %
||T1||/||T2|| : 9.0084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.694293 |
| 3 7 | 1 1 | 129 | | 0.694293 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023704 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6563 %
Double Excitation Contribution (+/-): 0.3648 % / 0.9790 %
||T1||/||T2|| : 8.5686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.698506 |
| 3 7 | 1 1 | 129 | | -0.698506 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.023858 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.024295 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.023858 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.024295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8337 %
Double Excitation Contribution (+/-): 0.3312 % / 0.8351 %
||T1||/||T2|| : 9.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.870214 |
| 5 1 | 2 2 | 30 | | 0.443812 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.026178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021599
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= 0.644774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623895 16.977034
2 0.644413 17.535381
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= 0.644413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623893 16.977003
2 0.644412 17.535350
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.459869254670906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8018 %
Double Excitation Contribution (+/-): 0.4122 % / 0.7860 %
||T1||/||T2|| : 9.0808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.694362 |
| 3 7 | 1 1 | 129 | | 0.694362 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023326 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6777 %
Double Excitation Contribution (+/-): 0.3589 % / 0.9633 %
||T1||/||T2|| : 8.6388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.698586 |
| 3 7 | 1 1 | 129 | | -0.698586 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.023534 |
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023900 |
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.023534 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.023900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.022998
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.623893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.623868 16.976317
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 -198.480413338230449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8033 %
Double Excitation Contribution (+/-): 0.4116 % / 0.7851 %
||T1||/||T2|| : 9.0864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | 0.694367 |
| 3 7 | 1 1 | 129 | | 0.694367 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.023302 |
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.023302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021879
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.938634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5677938102 15.4504555218
2 0.7396593083 20.1271536237
3 0.9358607716 25.4660670234
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.536487707437232
@@ 6 2 -198.364622209313012
@@ 6 3 -198.168420746039118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5209 %
Double Excitation Contribution : 4.4791 %
||T1||/||T2|| : 4.6180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.960986 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.054292 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.044648 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.074581 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.058045 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043583 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.050276 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.044058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2738 %
Double Excitation Contribution : 4.7262 %
||T1||/||T2|| : 4.4898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.953813 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.052051 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.075890 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.062177 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.050750 |
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.044007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4105 %
Double Excitation Contribution : 7.5895 %
||T1||/||T2|| : 3.4894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.876874 |
| 5 2 | 2 1 | 32 | | 0.345257 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.100886 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.096413 |
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.055158 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.067270 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | 0.056442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055098
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= 0.935861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567788 15.450287
2 0.739653 20.126981
3 0.935859 25.466028
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.168422175419238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5209 %
Double Excitation Contribution : 4.4791 %
||T1||/||T2|| : 4.6180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.960986 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.054292 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.044648 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.074581 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.058045 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043583 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.050276 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.044058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2738 %
Double Excitation Contribution : 4.7262 %
||T1||/||T2|| : 4.4898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.953813 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.052051 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.075890 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.062177 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.050750 |
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.044007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4105 %
Double Excitation Contribution : 7.5895 %
||T1||/||T2|| : 3.4894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.876875 |
| 5 2 | 2 1 | 32 | | 0.345256 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.100886 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.096413 |
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.055158 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.067270 |
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | 0.056442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055098
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= 0.739653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567516 15.442895
2 0.739387 20.119753
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= 0.739387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567515 15.442880
2 0.739387 20.119739
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.364894701901477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5829 %
Double Excitation Contribution : 4.4171 %
||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 | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.961287 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.054081 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.044226 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.073602 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.057097 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043088 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.049757 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.043506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
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 : 20.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3436 %
Double Excitation Contribution : 4.6564 %
||T1||/||T2|| : 4.5250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.954150 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.051873 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.074938 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.061221 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.050222 |
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.043470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043158
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.567515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567314 15.437391
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.567314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567313 15.437381
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 -198.536968173264796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6303 %
Double Excitation Contribution : 4.3697 %
||T1||/||T2|| : 4.6781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.961524 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.053913 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.043902 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.072856 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.056377 |
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.042710 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.049362 |
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.043088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195582
Printed all double excitations greater than 0.041808
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.902448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5546848066 15.0937413872
2 0.7366326972 20.0447953458
3 0.9000761905 24.4923190373
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.549596711075964
@@ 6 2 -198.367648820428485
@@ 6 3 -198.204205327176453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6089 %
Double Excitation Contribution (+/-): 0.3929 % / 0.9983 %
||T1||/||T2|| : 8.4192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.977539 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027332 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024740 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.033230 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029669 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.027077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4841 %
Double Excitation Contribution (+/-): 0.4103 % / 1.1056 %
||T1||/||T2|| : 8.0601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.972160 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.026626 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.036114 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.026727 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.031630 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.026718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7775 %
Double Excitation Contribution (+/-): 0.5128 % / 1.7097 %
||T1||/||T2|| : 6.6328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.845538 |
| 5 2 | 2 1 | 32 | | 0.459169 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.032163 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049539 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.044142 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.033648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029816
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= 0.900076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554675 15.093486
2 0.736623 20.044531
3 0.900070 24.492159
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.204211208692755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6089 %
Double Excitation Contribution (+/-): 0.3929 % / 0.9983 %
||T1||/||T2|| : 8.4192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.977540 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027332 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024740 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.033230 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029669 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.027077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4841 %
Double Excitation Contribution (+/-): 0.4103 % / 1.1056 %
||T1||/||T2|| : 8.0601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.972160 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.026626 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.036114 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.026727 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.031630 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.026718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7775 %
Double Excitation Contribution (+/-): 0.5128 % / 1.7097 %
||T1||/||T2|| : 6.6328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 31 | | 0.845538 |
| 5 2 | 2 1 | 32 | | 0.459169 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.032162 |
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.049539 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.044142 |
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.033648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029816
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= 0.736623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554416 15.086421
2 0.736378 20.037857
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= 0.736378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554415 15.086397
2 0.736377 20.037832
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.367904726594588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6252 %
Double Excitation Contribution (+/-): 0.3883 % / 0.9865 %
||T1||/||T2|| : 8.4698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.977615 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027243 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024647 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.032838 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.029283 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.026833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5032 %
Double Excitation Contribution (+/-): 0.4050 % / 1.0919 %
||T1||/||T2|| : 8.1122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 83 | | 0.972246 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.026548 |
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.035712 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | 0.026339 |
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.031237 |
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.026487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024469
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554162 15.079529
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554162 15.079507
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 -198.550119830226834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6413 %
Double Excitation Contribution (+/-): 0.3838 % / 0.9750 %
||T1||/||T2|| : 8.5204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 82 | | 0.977692 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.027152 |
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.024552 |
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.032458 |
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.028908 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.026594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023313
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 52664
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.938634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5677938102 15.4504555218
2 0.7396593083 20.1271536237
3 0.9358607716 25.4660670234
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.536487707437175
@@ 7 2 -198.364622209312955
@@ 7 3 -198.168420746039118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5209 %
Double Excitation Contribution : 4.4791 %
||T1||/||T2|| : 4.6180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.960986 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.054292 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.044648 |
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043583 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.074581 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.044058 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.050276 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.058045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2738 %
Double Excitation Contribution : 4.7262 %
||T1||/||T2|| : 4.4898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.953813 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.052051 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.062177 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.075890 |
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.044007 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.050750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4105 %
Double Excitation Contribution : 7.5895 %
||T1||/||T2|| : 3.4894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.876874 |
| 5 3 | 2 1 | 40 | | 0.345257 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.100886 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.067270 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.096413 |
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.055158 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | 0.056442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055098
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= 0.935861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567788 15.450287
2 0.739653 20.126981
3 0.935859 25.466028
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.168422175419238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5209 %
Double Excitation Contribution : 4.4791 %
||T1||/||T2|| : 4.6180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.960986 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.054292 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.044648 |
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043583 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.074581 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.044058 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.050276 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.058045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2738 %
Double Excitation Contribution : 4.7262 %
||T1||/||T2|| : 4.4898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.953813 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.052051 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.062177 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.075890 |
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.044007 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.050750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4105 %
Double Excitation Contribution : 7.5895 %
||T1||/||T2|| : 3.4894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.876875 |
| 5 3 | 2 1 | 40 | | 0.345256 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.100886 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.067270 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.096413 |
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.055158 |
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | 0.056442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055098
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= 0.739653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567516 15.442895
2 0.739387 20.119753
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= 0.739387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567515 15.442880
2 0.739387 20.119739
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.364894701901420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5829 %
Double Excitation Contribution : 4.4171 %
||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 | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.961287 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.054081 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.044226 |
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043088 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.073602 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.043506 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.049757 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.057097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
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 : 20.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3436 %
Double Excitation Contribution : 4.6564 %
||T1||/||T2|| : 4.5250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.954150 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.051873 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.061221 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.074938 |
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.043470 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.050222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043158
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.567515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567314 15.437391
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.567314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567313 15.437381
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 -198.536968173264768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6303 %
Double Excitation Contribution : 4.3697 %
||T1||/||T2|| : 4.6781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.961524 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.053913 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.043902 |
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.042710 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.072856 |
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.043088 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.049362 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.056377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195582
Printed all double excitations greater than 0.041808
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 105212
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.902448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5546848066 15.0937413872
2 0.7366326972 20.0447953458
3 0.9000761905 24.4923190373
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.549596711075935
@@ 7 2 -198.367648820428457
@@ 7 3 -198.204205327176453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6089 %
Double Excitation Contribution (+/-): 0.3929 % / 0.9983 %
||T1||/||T2|| : 8.4192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.977539 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027332 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024740 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.033230 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.027077 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4841 %
Double Excitation Contribution (+/-): 0.4103 % / 1.1056 %
||T1||/||T2|| : 8.0601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.972160 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.026626 |
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.026727 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.031630 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.036114 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.026718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7775 %
Double Excitation Contribution (+/-): 0.5128 % / 1.7097 %
||T1||/||T2|| : 6.6328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.845538 |
| 5 3 | 2 1 | 40 | | 0.459169 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.032163 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049539 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.033648 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.044142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029816
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= 0.900076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554675 15.093486
2 0.736623 20.044531
3 0.900070 24.492159
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.204211208692755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6089 %
Double Excitation Contribution (+/-): 0.3929 % / 0.9983 %
||T1||/||T2|| : 8.4192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.977540 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027332 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024740 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.033230 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.027077 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4841 %
Double Excitation Contribution (+/-): 0.4103 % / 1.1056 %
||T1||/||T2|| : 8.0601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.972160 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.026626 |
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.026727 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.031630 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.036114 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.026718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.024625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7775 %
Double Excitation Contribution (+/-): 0.5128 % / 1.7097 %
||T1||/||T2|| : 6.6328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 39 | | 0.845538 |
| 5 3 | 2 1 | 40 | | 0.459169 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.032162 |
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.049539 |
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.033648 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.044142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029816
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= 0.736623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554416 15.086421
2 0.736378 20.037857
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= 0.736378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554415 15.086397
2 0.736377 20.037832
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.367904726594560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6252 %
Double Excitation Contribution (+/-): 0.3883 % / 0.9865 %
||T1||/||T2|| : 8.4698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.977615 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027243 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024647 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.032838 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.026833 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.029283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5032 %
Double Excitation Contribution (+/-): 0.4050 % / 1.0919 %
||T1||/||T2|| : 8.1122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 91 | | 0.972246 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.026548 |
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | -0.026339 |
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.031237 |
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.035712 |
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.026487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024469
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554162 15.079529
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.554162 15.079507
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 -198.550119830226777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6413 %
Double Excitation Contribution (+/-): 0.3838 % / 0.9750 %
||T1||/||T2|| : 8.5204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 90 | | 0.977692 |
+-----------------------------------------------------------------------------+
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.027152 |
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.024552 |
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.032458 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.026594 |
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.028908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023313
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 50936
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.245055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6561436941 17.8545781563
2 0.6597766470 17.9534358330
3 1.1440129254 31.1301752551
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.448137823580623
@@ 8 2 -198.444504870700712
@@ 8 3 -197.960268592219876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6466 %
Double Excitation Contribution : 4.3534 %
||T1||/||T2|| : 4.6873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.689084 |
| 3 6 | 1 1 | 55 | | 0.689084 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.051105 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.045014 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.051105 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.045014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195598
Printed all double excitations greater than 0.041730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8016 %
Double Excitation Contribution : 4.1984 %
||T1||/||T2|| : 4.7769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.689482 |
| 3 6 | 1 1 | 55 | | -0.689482 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.050746 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.043779 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.050746 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.043779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.040980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0580 %
Double Excitation Contribution : 99.9420 %
||T1||/||T2|| : 0.0241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.010535 |
| 2 7 | 2 1 | 71 | | 0.006526 |
| 2 7 | 3 1 | 72 | | -0.007934 |
| 3 6 | 1 1 | 55 | | 0.010535 |
| 3 6 | 2 1 | 56 | | 0.006526 |
| 3 6 | 3 1 | 57 | | -0.007934 |
| 6 3 | 1 1 | 32 | | 0.008083 |
| 7 2 | 1 1 | 17 | | 0.008084 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.504937 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.415307 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.504927 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.415303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.004819
Printed all double excitations greater than 0.199942
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.144013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655947 17.849238
2 0.659572 17.947861
3 1.149201 31.271360
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= 1.149201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655961 17.849596
2 0.659581 17.948121
3 1.148944 31.264354
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= 1.148944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655960 17.849578
2 0.659581 17.948102
3 1.148957 31.264702
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.955324822856738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6839 %
Double Excitation Contribution : 4.3161 %
||T1||/||T2|| : 4.7084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.689222 |
| 3 6 | 1 1 | 55 | | 0.689222 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.050682 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.044596 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.050682 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.044596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195636
Printed all double excitations greater than 0.041550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8365 %
Double Excitation Contribution : 4.1635 %
||T1||/||T2|| : 4.7977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.689608 |
| 3 6 | 1 1 | 55 | | -0.689608 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.050342 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.043377 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.050342 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.043377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195792
Printed all double excitations greater than 0.040809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0603 %
Double Excitation Contribution : 99.9397 %
||T1||/||T2|| : 0.0246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.010621 |
| 2 7 | 2 1 | 71 | | 0.006546 |
| 2 7 | 3 1 | 72 | | -0.008010 |
| 3 6 | 1 1 | 55 | | 0.010621 |
| 3 6 | 2 1 | 56 | | 0.006546 |
| 3 6 | 3 1 | 57 | | -0.008010 |
| 6 3 | 1 1 | 32 | | 0.008543 |
| 7 2 | 1 1 | 17 | | 0.008543 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.501233 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.419400 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.501226 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.419396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.004910
Printed all double excitations greater than 0.199940
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655219 17.829410
2 0.658811 17.927165
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= 0.658811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655217 17.829371
2 0.658810 17.927125
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 -198.445471788049616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8295 %
Double Excitation Contribution : 4.1705 %
||T1||/||T2|| : 4.7935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.689754 |
| 3 6 | 1 1 | 55 | | 0.689754 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.049046 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.042984 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.049046 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.042984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9810 %
Double Excitation Contribution : 4.0190 %
||T1||/||T2|| : 4.8869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.690136 |
| 3 6 | 1 1 | 55 | | -0.690136 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.048687 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.041741 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.048687 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.041741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195940
Printed all double excitations greater than 0.040095
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655211 17.829191
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.449070788646821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8295 %
Double Excitation Contribution : 4.1705 %
||T1||/||T2|| : 4.7935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.689754 |
| 3 6 | 1 1 | 55 | | 0.689754 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.049046 |
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.042984 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.049046 |
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.042984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040844
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 101788
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.237574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6454545624 17.5637120884
2 0.6605447346 17.9743365623
3 1.0788869268 29.3580066837
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.458826955221326
@@ 8 2 -198.443736783005932
@@ 8 3 -198.025394590871571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6165 %
Double Excitation Contribution (+/-): 0.3755 % / 1.0079 %
||T1||/||T2|| : 8.4429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.698359 |
| 3 6 | 1 1 | 55 | | 0.698359 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.024842 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5173 %
Double Excitation Contribution (+/-): 0.4072 % / 1.0755 %
||T1||/||T2|| : 8.1512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.699191 |
| 3 6 | 1 1 | 55 | | -0.699191 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.025170 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.025170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0311 %
Double Excitation Contribution (+/-): 30.9800 % / 68.9889 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.006139 |
| 2 7 | 3 1 | 72 | | 0.006608 |
| 3 6 | 1 1 | 55 | | 0.006139 |
| 3 6 | 3 1 | 57 | | -0.006608 |
| 6 3 | 1 1 | 32 | | -0.006416 |
| 7 2 | 1 1 | 17 | | 0.006416 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.406450 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.410217 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.330201 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.360085 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.410218 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.360085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.003526
Printed all double excitations greater than 0.199969
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.078887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645121 17.554629
2 0.660233 17.965845
3 1.087448 29.590963
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= 1.087448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645157 17.555618
2 0.660270 17.966850
3 1.087010 29.579058
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= 1.087010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645155 17.555568
2 0.660268 17.966799
3 1.087033 29.579667
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.017248737325900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6356 %
Double Excitation Contribution (+/-): 0.3704 % / 0.9940 %
||T1||/||T2|| : 8.5024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.698430 |
| 3 6 | 1 1 | 55 | | 0.698430 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.024516 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5382 %
Double Excitation Contribution (+/-): 0.4013 % / 1.0605 %
||T1||/||T2|| : 8.2104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.699269 |
| 3 6 | 1 1 | 55 | | -0.699269 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.024834 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0338 %
Double Excitation Contribution (+/-): 30.5924 % / 69.3739 %
||T1||/||T2|| : 0.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | -0.006403 |
| 2 7 | 3 1 | 72 | | 0.006729 |
| 3 6 | 1 1 | 55 | | 0.006403 |
| 3 6 | 3 1 | 57 | | -0.006729 |
| 6 3 | 1 1 | 32 | | -0.006923 |
| 7 2 | 1 1 | 17 | | 0.006923 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.397983 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.406784 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | 0.334054 |
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.365792 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.406784 |
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | -0.365792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.003675
Printed all double excitations greater than 0.199966
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= 0.660268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644438 17.536048
2 0.659596 17.948526
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= 0.659596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644436 17.535989
2 0.659594 17.948465
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 -198.444687529368593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6765 %
Double Excitation Contribution (+/-): 0.3593 % / 0.9642 %
||T1||/||T2|| : 8.6347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.698580 |
| 3 6 | 1 1 | 55 | | 0.698580 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023821 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.023821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5833 %
Double Excitation Contribution (+/-): 0.3884 % / 1.0283 %
||T1||/||T2|| : 8.3419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.699435 |
| 3 6 | 1 1 | 55 | | -0.699435 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.024115 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.024115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023805
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644417 17.535483
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 -198.459864372770426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6777 %
Double Excitation Contribution (+/-): 0.3589 % / 0.9633 %
||T1||/||T2|| : 8.6387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 70 | | 0.698585 |
| 3 6 | 1 1 | 55 | | 0.698585 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.023804 |
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.023804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.022998
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.5537679839
Total MP2 energy: -199.0869065922
Total CC2 energy: -199.0896304012
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8180282 | 22.25968 | 179536.445 | 96.94 |
| ^1Ag | 2 | 0.8765415 | 23.85191 | 192378.623 | 96.15 |
| ^1Ag | 3 | 1.0023304 | 27.27480 | 219986.096 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7802849 | 21.23263 | 171252.730 | 99.03 |
| ^3Ag | 2 | 0.8037212 | 21.87037 | 176396.403 | 98.87 |
| ^3Ag | 3 | 0.9595367 | 26.11032 | 210593.952 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5169930 | 14.06809 | 113466.840 | 96.72 |
| ^1B3u | 2 | 0.7510516 | 20.43715 | 164836.770 | 97.10 |
| ^1B3u | 3 | 0.9848038 | 26.79788 | 216139.459 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4786764 | 13.02545 | 105057.324 | 98.96 |
| ^3B3u | 2 | 0.7118445 | 19.37027 | 156231.814 | 98.95 |
| ^3B3u | 3 | 0.9616282 | 26.16724 | 211052.998 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5169930 | 14.06809 | 113466.840 | 96.72 |
| ^1B2u | 2 | 0.7510516 | 20.43715 | 164836.770 | 97.10 |
| ^1B2u | 3 | 0.9848038 | 26.79788 | 216139.459 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4786764 | 13.02545 | 105057.324 | 98.96 |
| ^3B2u | 2 | 0.7118445 | 19.37027 | 156231.814 | 98.95 |
| ^3B2u | 3 | 0.9616282 | 26.16724 | 211052.998 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8178663 | 22.25527 | 179500.895 | 96.67 |
| ^1B1g | 2 | 0.8180285 | 22.25969 | 179536.513 | 96.48 |
| ^1B1g | 3 | 1.0655889 | 28.99615 | 233869.723 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8037215 | 21.87037 | 176396.477 | 98.87 |
| ^3B1g | 2 | 0.8183622 | 22.26877 | 179609.742 | 98.77 |
| ^3B1g | 3 | 1.0579636 | 28.78865 | 232196.161 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6476438 | 17.62329 | 142141.391 | 96.61 |
| ^1B1u | 2 | 0.6703997 | 18.24250 | 147135.734 | 96.20 |
| ^1B1u | 3 | 0.9337084 | 25.40750 | 204925.310 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6170949 | 16.79201 | 135436.682 | 98.95 |
| ^3B1u | 2 | 0.6368510 | 17.32960 | 139772.647 | 98.85 |
| ^3B1u | 3 | 0.8826167 | 24.01722 | 193711.968 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5605985 | 15.25466 | 123037.154 | 96.51 |
| ^1B2g | 2 | 0.7312294 | 19.89776 | 160486.305 | 96.32 |
| ^1B2g | 3 | 0.9337340 | 25.40820 | 204930.932 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5473501 | 14.89415 | 120129.461 | 98.83 |
| ^3B2g | 2 | 0.7283549 | 19.81955 | 159855.425 | 98.73 |
| ^3B2g | 3 | 0.8996366 | 24.48036 | 197447.408 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5605985 | 15.25466 | 123037.154 | 96.51 |
| ^1B3g | 2 | 0.7312294 | 19.89776 | 160486.305 | 96.32 |
| ^1B3g | 3 | 0.9337340 | 25.40820 | 204930.932 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5473501 | 14.89415 | 120129.461 | 98.83 |
| ^3B3g | 2 | 0.7283549 | 19.81955 | 159855.425 | 98.73 |
| ^3B3g | 3 | 0.8996366 | 24.48036 | 197447.408 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6476433 | 17.62327 | 142141.280 | 96.61 |
| ^1Au | 2 | 0.6509129 | 17.71224 | 142858.862 | 96.71 |
| ^1Au | 3 | 1.2368278 | 33.65580 | 271452.334 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6368511 | 17.32960 | 139772.664 | 98.85 |
| ^3Au | 2 | 0.6517921 | 17.73617 | 143051.835 | 98.77 |
| ^3Au | 3 | 1.2297906 | 33.46430 | 269907.835 | 98.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2716021587
2 ^1Ag -198.2130888935
3 ^1Ag -198.0872999894
1 ^3Ag -198.3093455438
2 ^3Ag -198.2859092441
3 ^3Ag -198.1300937434
1 ^1B3u -198.5726374352
2 ^1B3u -198.3385788063
3 ^1B3u -198.1048265537
1 ^3B3u -198.6109540075
2 ^3B3u -198.3777858717
3 ^3B3u -198.1280021787
1 ^1B2u -198.5726374352
2 ^1B2u -198.3385788063
3 ^1B2u -198.1048265537
1 ^3B2u -198.6109540075
2 ^3B2u -198.3777858717
3 ^3B2u -198.1280021787
1 ^1B1g -198.2717641372
2 ^1B1g -198.2716018513
3 ^1B1g -198.0240415290
1 ^3B1g -198.2859089089
2 ^3B1g -198.2712681951
3 ^3B1g -198.0316668369
1 ^1B1u -198.4419865662
2 ^1B1u -198.4192306642
3 ^1B1u -198.1559219796
1 ^3B1u -198.4725354669
2 ^3B1u -198.4527793583
3 ^3B1u -198.2070137238
1 ^1B2g -198.5290318757
2 ^1B2g -198.3584009867
3 ^1B2g -198.1558963621
1 ^3B2g -198.5422803004
2 ^3B2g -198.3612754843
3 ^3B2g -198.1899938062
1 ^1B3g -198.5290318757
2 ^1B3g -198.3584009867
3 ^1B3g -198.1558963621
1 ^3B3g -198.5422803004
2 ^3B3g -198.3612754843
3 ^3B3g -198.1899938062
1 ^1Au -198.4419870720
2 ^1Au -198.4387175250
3 ^1Au -197.8528025527
1 ^3Au -198.4527792808
2 ^3Au -198.4378382754
3 ^3Au -197.8598398080
Total SCF energy: -198.5537679839
Total RSTAR energy: -199.0896304012
Total CCSD energy: -199.0905467941
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8236417 | 22.41243 | 180768.462 | 96.94 |
| ^1Ag | 2 | 0.8893205 | 24.19964 | 195183.277 | 96.41 |
| ^1Ag | 3 | 1.0079313 | 27.42721 | 221215.353 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7841534 | 21.33790 | 172101.783 | 99.14 |
| ^3Ag | 2 | 0.8091790 | 22.01888 | 177594.271 | 98.99 |
| ^3Ag | 3 | 0.9629181 | 26.20233 | 211336.097 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5235823 | 14.24740 | 114913.026 | 96.82 |
| ^1B3u | 2 | 0.7532245 | 20.49628 | 165313.666 | 96.83 |
| ^1B3u | 3 | 0.9918054 | 26.98840 | 217676.116 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4824124 | 13.12711 | 105877.281 | 99.03 |
| ^3B3u | 2 | 0.7135578 | 19.41690 | 156607.841 | 98.93 |
| ^3B3u | 3 | 0.9662862 | 26.29399 | 212075.308 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5235823 | 14.24740 | 114913.026 | 96.82 |
| ^1B2u | 2 | 0.7532245 | 20.49628 | 165313.666 | 96.83 |
| ^1B2u | 3 | 0.9918054 | 26.98840 | 217676.116 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4824124 | 13.12711 | 105877.281 | 99.03 |
| ^3B2u | 2 | 0.7135578 | 19.41690 | 156607.841 | 98.93 |
| ^3B2u | 3 | 0.9662862 | 26.29399 | 212075.308 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8236415 | 22.41243 | 180768.419 | 96.49 |
| ^1B1g | 2 | 0.8241202 | 22.42545 | 180873.472 | 96.79 |
| ^1B1g | 3 | 1.0731140 | 29.20092 | 235521.308 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8091808 | 22.01893 | 177594.650 | 98.99 |
| ^3B1g | 2 | 0.8239333 | 22.42037 | 180832.456 | 98.88 |
| ^3B1g | 3 | 1.0661585 | 29.01165 | 233994.741 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6535191 | 17.78316 | 143430.872 | 96.68 |
| ^1B1u | 2 | 0.6808744 | 18.52753 | 149434.650 | 96.45 |
| ^1B1u | 3 | 0.9397904 | 25.57300 | 206260.143 | 96.51 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6211035 | 16.90109 | 136316.458 | 99.05 |
| ^3B1u | 2 | 0.6422868 | 17.47751 | 140965.664 | 98.96 |
| ^3B1u | 3 | 0.8829047 | 24.02506 | 193775.178 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5664979 | 15.41519 | 124331.921 | 96.53 |
| ^1B2g | 2 | 0.7380934 | 20.08454 | 161992.781 | 96.40 |
| ^1B2g | 3 | 0.9386340 | 25.54153 | 206006.343 | 94.85 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5525700 | 15.03619 | 121275.095 | 98.93 |
| ^3B2g | 2 | 0.7344302 | 19.98486 | 161188.804 | 98.85 |
| ^3B2g | 3 | 0.9024483 | 24.55687 | 198064.500 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5664979 | 15.41519 | 124331.921 | 96.53 |
| ^1B3g | 2 | 0.7380934 | 20.08454 | 161992.781 | 96.40 |
| ^1B3g | 3 | 0.9386340 | 25.54153 | 206006.343 | 94.85 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5525700 | 15.03619 | 121275.095 | 98.93 |
| ^3B3g | 2 | 0.7344302 | 19.98486 | 161188.804 | 98.85 |
| ^3B3g | 3 | 0.9024483 | 24.55687 | 198064.500 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6535198 | 17.78318 | 143431.007 | 96.68 |
| ^1Au | 2 | 0.6570403 | 17.87898 | 144203.684 | 96.82 |
| ^1Au | 3 | 1.2450554 | 33.87968 | 273258.062 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6422876 | 17.47753 | 140965.827 | 98.96 |
| ^3Au | 2 | 0.6577199 | 17.89747 | 144352.838 | 98.89 |
| ^3Au | 3 | 1.2375740 | 33.67610 | 271616.087 | 98.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2669050718
2 ^1Ag -198.2012263416
3 ^1Ag -198.0826154737
1 ^3Ag -198.3063933676
2 ^3Ag -198.2813677482
3 ^3Ag -198.1276286747
1 ^1B3u -198.5669645197
2 ^1B3u -198.3373223018
3 ^1B3u -198.0987414257
1 ^3B3u -198.6081344021
2 ^3B3u -198.3769889629
3 ^3B3u -198.1242605837
1 ^1B2u -198.5669645197
2 ^1B2u -198.3373223018
3 ^1B2u -198.0987414257
1 ^3B2u -198.6081344021
2 ^3B2u -198.3769889629
3 ^3B2u -198.1242605837
1 ^1B1g -198.2669052682
2 ^1B1g -198.2664266111
3 ^1B1g -198.0174327445
1 ^3B1g -198.2813660225
2 ^3B1g -198.2666134938
3 ^3B1g -198.0243882968
1 ^1B1u -198.4370276491
2 ^1B1u -198.4096724231
3 ^1B1u -198.1507564234
1 ^3B1u -198.4694433061
2 ^3B1u -198.4482599642
3 ^3B1u -198.2076421132
1 ^1B2g -198.5240488749
2 ^1B2g -198.3524533664
3 ^1B2g -198.1519128238
1 ^3B2g -198.5379767969
2 ^3B2g -198.3561165555
3 ^3B2g -198.1880985215
1 ^1B3g -198.5240488749
2 ^1B3g -198.3524533664
3 ^1B3g -198.1519128238
1 ^3B3g -198.5379767969
2 ^3B3g -198.3561165555
3 ^3B3g -198.1880985215
1 ^1Au -198.4370270366
2 ^1Au -198.4335064578
3 ^1Au -197.8454914435
1 ^3Au -198.4482592203
2 ^3Au -198.4328268631
3 ^3Au -197.8529728306
Total SCF energy: -198.5537679839
Total RSTAR energy: -199.0905467941
Total CC3 energy: -199.1042815177
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8249984 | 22.44935 | 181066.216 | 96.13 |
| ^1Ag | 2 | 0.8897823 | 24.21221 | 195284.636 | 95.13 |
| ^1Ag | 3 | 1.0070148 | 27.40227 | 221014.203 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7871086 | 21.41831 | 172750.362 | 98.92 |
| ^3Ag | 2 | 0.8113397 | 22.07768 | 178068.482 | 98.73 |
| ^3Ag | 3 | 0.9634177 | 26.21593 | 211445.732 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5243915 | 14.26942 | 115090.636 | 96.08 |
| ^1B3u | 2 | 0.7523279 | 20.47188 | 165116.891 | 96.01 |
| ^1B3u | 3 | 0.9898812 | 26.93604 | 217253.817 | 92.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4835421 | 13.15785 | 106125.221 | 98.81 |
| ^3B3u | 2 | 0.7130850 | 19.40403 | 156504.059 | 98.62 |
| ^3B3u | 3 | 0.9648528 | 26.25498 | 211760.702 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5243915 | 14.26942 | 115090.636 | 96.08 |
| ^1B2u | 2 | 0.7523279 | 20.47188 | 165116.891 | 96.01 |
| ^1B2u | 3 | 0.9898812 | 26.93604 | 217253.817 | 92.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4835421 | 13.15785 | 106125.221 | 98.81 |
| ^3B2u | 2 | 0.7130850 | 19.40403 | 156504.059 | 98.62 |
| ^3B2u | 3 | 0.9648528 | 26.25498 | 211760.702 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8249989 | 22.44936 | 181066.321 | 95.49 |
| ^1B1g | 2 | 0.8259117 | 22.47420 | 181266.661 | 95.93 |
| ^1B1g | 3 | 1.0714004 | 29.15429 | 235145.216 | 92.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8113460 | 22.07785 | 178069.868 | 98.73 |
| ^3B1g | 2 | 0.8256496 | 22.46707 | 181209.149 | 98.55 |
| ^3B1g | 3 | 1.0505844 | 28.58785 | 230576.614 | 2.83 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6552125 | 17.82924 | 143802.526 | 95.83 |
| ^1B1u | 2 | 0.6825118 | 18.57209 | 149794.026 | 95.44 |
| ^1B1u | 3 | 0.9396037 | 25.56792 | 206219.176 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6238682 | 16.97632 | 136923.237 | 98.80 |
| ^3B1u | 2 | 0.6444123 | 17.53535 | 141432.143 | 98.68 |
| ^3B1u | 3 | 0.8833918 | 24.03831 | 193882.083 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5673133 | 15.43738 | 124510.886 | 95.63 |
| ^1B2g | 2 | 0.7393868 | 20.11974 | 162276.647 | 95.34 |
| ^1B2g | 3 | 0.9358593 | 25.46603 | 205397.382 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5541617 | 15.07951 | 121624.431 | 98.64 |
| ^3B2g | 2 | 0.7363768 | 20.03783 | 161616.023 | 98.50 |
| ^3B2g | 3 | 0.9000703 | 24.49216 | 197542.597 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5673133 | 15.43738 | 124510.886 | 95.63 |
| ^1B3g | 2 | 0.7393868 | 20.11974 | 162276.647 | 95.34 |
| ^1B3g | 3 | 0.9358593 | 25.46603 | 205397.382 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5541617 | 15.07951 | 121624.431 | 98.64 |
| ^3B3g | 2 | 0.7363768 | 20.03783 | 161616.023 | 98.50 |
| ^3B3g | 3 | 0.9000703 | 24.49216 | 197542.597 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6552107 | 17.82919 | 143802.132 | 95.83 |
| ^1Au | 2 | 0.6588097 | 17.92712 | 144592.021 | 95.98 |
| ^1Au | 3 | 1.1489567 | 31.26470 | 252166.845 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6444171 | 17.53548 | 141433.214 | 98.68 |
| ^3Au | 2 | 0.6595940 | 17.94847 | 144764.146 | 98.58 |
| ^3Au | 3 | 1.0870328 | 29.57967 | 238576.117 | 0.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2792831261
2 ^1Ag -198.2144992374
3 ^1Ag -198.0972667039
1 ^3Ag -198.3171729443
2 ^3Ag -198.2929418091
3 ^3Ag -198.1408638667
1 ^1B3u -198.5798899902
2 ^1B3u -198.3519535978
3 ^1B3u -198.1144002831
1 ^3B3u -198.6207394264
2 ^3B3u -198.3911965506
3 ^3B3u -198.1394287549
1 ^1B2u -198.5798899902
2 ^1B2u -198.3519535978
3 ^1B2u -198.1144002831
1 ^3B2u -198.6207394264
2 ^3B2u -198.3911965506
3 ^3B2u -198.1394287549
1 ^1B1g -198.2792826496
2 ^1B1g -198.2783698309
3 ^1B1g -198.0328810725
1 ^3B1g -198.2929354911
2 ^3B1g -198.2786318760
3 ^3B1g -198.0536971518
1 ^1B1u -198.4490689932
2 ^1B1u -198.4217697099
3 ^1B1u -198.1646778086
1 ^3B1u -198.4804133382
2 ^3B1u -198.4598692547
3 ^3B1u -198.2208897403
1 ^1B2g -198.5369681733
2 ^1B2g -198.3648947019
3 ^1B2g -198.1684221754
1 ^3B2g -198.5501198302
2 ^3B2g -198.3679047266
3 ^3B2g -198.2042112087
1 ^1B3g -198.5369681733
2 ^1B3g -198.3648947019
3 ^1B3g -198.1684221754
1 ^3B3g -198.5501198302
2 ^3B3g -198.3679047266
3 ^3B3g -198.2042112087
1 ^1Au -198.4490707886
2 ^1Au -198.4454717880
3 ^1Au -197.9553248229
1 ^3Au -198.4598643728
2 ^3Au -198.4446875294
3 ^3Au -198.0172487373
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 86861.938 21799.692
Date and time (Linux) : Thu Jan 23 02:08:26 2020
Host name : nazare092.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 hours 7 minutes 45 seconds
Total wall time used in DALTON: 6 hours 3 minutes 21 seconds
Date and time (Linux) : Thu Jan 23 02:08:26 2020
Host name : nazare092.cluster
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