loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
31d9546aa7
BSE-PES/Data/diatomics/F2/QZ-FC/f2_f2-31.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

16349 lines
667 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 09:19:02 2020
Host name : nazare089.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
.MAX IT
100
.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 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.55000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
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: 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 25.563055 0.000000 1.000000 0.000000
IC 25.563055 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 19769.90 MHz ( 0.659453 cm-1)
@ Nuclear repulsion energy : 26.129032258065 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 2.57 seconds
Total CPU time used in HERMIT: 2.77 seconds
Total wall time used in HERMIT: 0.70 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
-26.384300 -1.695799 -0.797753
Huckel EHT eigenvalues for symmetry : 2
-0.776232
Huckel EHT eigenvalues for symmetry : 3
-0.776232
Huckel EHT eigenvalues for symmetry : 5
-26.383158 -1.498502 -0.610888
Huckel EHT eigenvalues for symmetry : 6
-0.683768
Huckel EHT eigenvalues for symmetry : 7
-0.683768
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 09:19:03 2020
Host name : nazare089.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 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -198.643063361 1.77D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002340
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.714628860 3.14D-01 -7.16D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001844
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.718077669 5.95D-02 -3.45D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002478
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.718391768 2.10D-02 -3.14D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002084
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.718415263 4.76D-03 -2.35D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002224
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.718416338 8.57D-04 -1.07D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002180
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.718416384 8.55D-05 -4.59D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002186
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.718416384 6.89D-06 -3.22D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002185
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.718416384 7.22D-07 -3.47D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.718416383864 7.22D-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 -26.44347528 -1.68443494 -0.67468752 0.45082041 0.67325852
1.48129718 1.71120667 1.99387983 2.16469590 3.95576152
4.27178362 5.07040558 5.20073185 5.21411734 6.06573392
10.97160545 11.81389473 11.82485758 11.91778263 14.12520738
14.87962674 14.89164218 15.01766540
2 B3u -0.77791385 0.54558213 1.36730962 2.07057486 4.13168471
4.46809343 5.12233013 5.26857685 11.71287669 11.87477825
14.28751512 14.88134537 14.94995665 15.14292512 31.14408990
33.76331673
3 B2u -0.77791385 0.54558213 1.36730962 2.07057486 4.13168471
4.46809343 5.12233013 5.26857685 11.71287669 11.87477825
14.28751512 14.88134537 14.94995665 15.14292512 31.14408990
33.76331673
4 B1g 1.48129718 4.27178362 5.20073185 11.81389473 11.91778263
14.87962674 15.01766540 31.20587678
5 B1u -26.44332154 -1.54459094 -0.04631198 0.51875184 0.87298446
1.66994118 2.01942697 2.29954958 3.09542271 4.67083754
5.10461242 5.32565850 5.35777804 5.49609474 6.99365028
11.22700360 11.90009592 11.91837771 12.30600457 14.57806047
14.84579237 14.90500928
6 B2g -0.70042250 0.65572351 2.02426682 2.24586915 4.52023501
4.93792506 5.23497139 5.84545032 11.88621972 12.05187566
14.32578412 14.86691531 15.16998915 15.74544136 31.52317898
34.10157177
7 B3g -0.70042250 0.65572351 2.02426682 2.24586915 4.52023501
4.93792506 5.23497139 5.84545032 11.88621972 12.05187566
14.32578412 14.86691531 15.16998915 15.74544136 31.52317898
34.10157177
8 Au 1.66994118 4.67083754 5.32565850 11.90009592 11.91837771
14.90500928 15.25171410 31.33488062
E(LUMO) : -0.04631198 au (symmetry 5)
- E(HOMO) : -0.67468752 au (symmetry 1)
------------------------------------------
gap : 0.62837554 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.631 0.336
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.718416383864
@ Nuclear repulsion: 26.129032258065
@ Electronic energy: -224.847448641929
@ Final gradient norm: 0.000000722103
Date and time (Linux) : Thu Jan 23 09:19:03 2020
Host name : nazare089.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0047 0.0014 0.0867 -0.0188 0.0000 0.0748
2 F :s 0.0039 0.6684 0.1167 0.0483 -0.0215 -0.0000 0.5734
3 F :s -0.0002 0.0041 -0.0008 -0.8726 0.2488 -0.0000 -0.6563
4 F :s -0.0013 0.0018 0.0006 0.0566 -0.0416 0.0000 0.8468
5 F :s -0.0017 -0.0185 0.0543 3.1328 -0.5418 0.0000 0.8298
6 F :pz -0.0035 -0.0439 0.6271 -0.0606 -0.2837 -0.0000 -0.2936
7 F :pz 0.0018 0.0020 -0.0126 0.1026 0.6271 -0.0000 0.0982
8 F :pz 0.0023 -0.0074 0.0352 -0.4891 -2.9034 0.0000 -0.4616
9 F :pz 0.0008 0.0057 0.0106 0.2989 1.2963 -0.0000 0.3472
10 F :dxx -0.0006 0.0015 0.0007 -0.0320 0.0074 -0.0033 -0.0200
11 F :dyy -0.0006 0.0015 0.0007 -0.0320 0.0074 0.0033 -0.0200
12 F :dzz -0.0001 0.0011 -0.0010 -0.0313 0.0065 0.0000 -0.0286
13 F :dxx 0.0013 -0.0019 0.0006 -0.0583 0.0112 -0.0287 -0.0291
14 F :dyy 0.0013 -0.0019 0.0006 -0.0583 0.0112 0.0287 -0.0291
15 F :dzz -0.0008 0.0012 -0.0032 -0.0655 0.0367 -0.0000 -0.0807
16 F :dxx 0.0001 0.0015 -0.0002 -0.5710 0.1452 -0.3621 -0.1862
17 F :dyy 0.0001 0.0015 -0.0002 -0.5710 0.1452 0.3621 -0.1862
18 F :dzz 0.0001 0.0058 -0.0183 -0.5808 0.1900 -0.0000 -0.6785
19 F :fxxz -0.0001 -0.0002 0.0002 0.0026 0.0141 -0.0012 -0.0011
20 F :fyyz -0.0001 -0.0002 0.0002 0.0026 0.0141 0.0012 -0.0011
21 F :fzzz -0.0001 -0.0002 0.0009 0.0032 0.0113 -0.0000 0.0037
22 F :fxxz -0.0001 0.0010 -0.0035 0.0545 0.2894 0.0088 0.0619
23 F :fyyz -0.0001 0.0010 -0.0035 0.0545 0.2894 -0.0088 0.0619
24 F :fzzz -0.0001 -0.0007 0.0001 0.0500 0.3041 -0.0000 0.0349
25 F :g500 -0.0002 0.0003 0.0001 -0.0108 0.0035 0.0079 -0.0105
26 F :g500 -0.0003 0.0006 0.0001 -0.0216 0.0070 -0.0000 -0.0209
27 F :g500 -0.0001 0.0004 0.0000 -0.0209 0.0049 0.0071 -0.0142
28 F :g500 -0.0002 0.0003 0.0001 -0.0108 0.0035 -0.0079 -0.0105
29 F :g500 -0.0001 0.0004 0.0000 -0.0209 0.0049 -0.0071 -0.0142
Orbital 8 9 10 11 12 13
1 F :s -0.2204 -0.0071 0.1204 0.0000 -0.3717 -0.0000
2 F :s -1.2675 0.0011 0.2898 0.0000 -0.7922 -0.0000
3 F :s 2.2316 -0.0720 -1.5747 -0.0000 5.1062 0.0000
4 F :s -2.3349 0.0323 2.4753 0.0000 -8.2622 0.0000
5 F :s -3.5267 0.0254 0.9047 0.0000 -2.6714 0.0000
6 F :pz -0.0968 -0.7287 0.1394 0.0000 0.2492 0.0000
7 F :pz 0.0288 -1.7469 -0.5435 -0.0000 -0.4978 -0.0000
8 F :pz -0.1123 7.3987 3.1901 -0.0000 2.7778 0.0000
9 F :pz 0.1758 -0.9087 -0.3766 -0.0000 -0.2970 -0.0000
10 F :dxx 0.0747 -0.0004 -0.0598 -0.0047 0.1559 0.0742
11 F :dyy 0.0747 -0.0004 -0.0598 0.0047 0.1559 -0.0742
12 F :dzz 0.0680 0.0070 -0.0288 -0.0000 0.1597 0.0000
13 F :dxx 0.1664 -0.0020 -0.0937 -0.0044 0.3746 0.0203
14 F :dyy 0.1664 -0.0020 -0.0937 0.0044 0.3746 -0.0203
15 F :dzz 0.1547 -0.0273 -0.1664 -0.0000 0.3999 -0.0000
16 F :dxx 1.3426 -0.1131 -0.3991 -0.0079 1.3440 -0.2393
17 F :dyy 1.3426 -0.1131 -0.3991 0.0079 1.3440 0.2393
18 F :dzz 1.0199 0.1156 -0.5063 -0.0000 1.3089 0.0000
19 F :fxxz -0.0008 -0.0314 -0.0519 0.0352 -0.0325 0.0017
20 F :fyyz -0.0008 -0.0314 -0.0519 -0.0352 -0.0325 -0.0017
21 F :fzzz -0.0012 -0.0292 -0.0179 0.0000 -0.0285 -0.0000
22 F :fxxz 0.0050 -0.7826 -0.2268 -0.3611 -0.3852 -0.0345
23 F :fyyz 0.0050 -0.7826 -0.2268 0.3611 -0.3852 0.0345
24 F :fzzz 0.0145 -0.8157 -0.6067 0.0000 -0.4320 -0.0000
25 F :g500 0.0247 -0.0002 -0.0271 -0.0033 0.0557 0.0482
26 F :g500 0.0494 -0.0004 -0.0542 -0.0000 0.1115 0.0000
27 F :g500 0.0530 -0.0014 -0.0328 -0.0004 0.1143 0.0486
28 F :g500 0.0247 -0.0002 -0.0271 0.0033 0.0557 -0.0482
29 F :g500 0.0530 -0.0014 -0.0328 0.0004 0.1143 -0.0486
30 F :g500 0.0264 0.0024 0.0037 -0.0000 0.0570 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6975 -0.3495 -0.1181 -0.7025 -0.0461 -0.0000 0.5722
2 F :px -0.0053 0.4923 -0.1703 -1.6151 -0.2092 -0.0000 -1.2538
3 F :px -0.0008 -2.3423 0.7441 6.9902 1.0228 0.0000 6.8395
4 F :px -0.0129 1.1068 -0.1404 -0.6860 -0.1160 -0.0000 -0.6734
5 F :dxz -0.0008 -0.0001 -0.0078 0.0009 -0.0052 -0.0000 -0.0397
6 F :dxz -0.0022 -0.0005 -0.0507 0.0123 0.0104 0.0000 -0.0102
7 F :dxz -0.0071 0.0170 -0.6475 0.1245 -0.0954 0.0000 0.1424
8 F :fxxx 0.0002 0.0122 -0.0034 -0.0316 -0.0174 0.0138 -0.0723
9 F :fxyy 0.0002 0.0122 -0.0034 -0.0316 -0.0174 -0.0415 -0.0723
10 F :fxzz 0.0007 0.0115 -0.0028 -0.0330 0.0368 -0.0000 -0.0700
11 F :fxxx -0.0009 0.2440 -0.0794 -0.7580 -0.0073 -0.1505 -1.0213
12 F :fxyy -0.0009 0.2440 -0.0794 -0.7580 -0.0073 0.4515 -1.0213
13 F :fxzz 0.0025 0.2442 -0.0727 -0.7489 -0.5637 -0.0000 -1.0231
14 F :g500 0.0000 -0.0002 0.0123 -0.0035 -0.0019 0.0005 -0.0262
15 F :g500 0.0000 -0.0002 0.0123 -0.0035 -0.0019 -0.0014 -0.0262
16 F :g500 -0.0001 -0.0008 0.0119 -0.0022 0.0056 -0.0000 -0.0236
Orbital 8 9 10 11
1 F :px -0.1669 0.1747 0.0000 5.3310
2 F :px 0.3066 -0.0912 -0.0000 -2.5380
3 F :px -1.6942 -0.3029 -0.0000 -5.8784
4 F :px 0.1966 -0.0130 -0.0000 -1.0779
5 F :dxz -0.1426 0.0285 0.0000 0.0067
6 F :dxz -0.0557 -0.1574 -0.0000 -0.1699
7 F :dxz 0.4317 0.0205 -0.0000 -0.0079
8 F :fxxx 0.0196 0.0136 0.0001 0.0570
9 F :fxyy 0.0196 0.0136 -0.0004 0.0570
10 F :fxzz 0.0161 -0.0100 0.0000 0.0073
11 F :fxxx 0.2556 0.0336 -0.0007 0.5681
12 F :fxyy 0.2556 0.0336 0.0022 0.5681
13 F :fxzz 0.2775 0.0165 0.0000 0.5908
14 F :g500 -0.0897 0.1799 -0.1443 0.0166
15 F :g500 -0.0897 0.1799 0.4330 0.0166
16 F :g500 -0.0934 -0.2001 0.0000 0.0263
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6975 -0.3495 -0.1181 -0.7025 -0.0461 0.0000 0.5722
2 F :py -0.0053 0.4923 -0.1703 -1.6151 -0.2092 -0.0000 -1.2538
3 F :py -0.0008 -2.3423 0.7441 6.9902 1.0228 0.0000 6.8395
4 F :py -0.0129 1.1068 -0.1404 -0.6860 -0.1160 -0.0000 -0.6734
5 F :dyz -0.0008 -0.0001 -0.0078 0.0009 -0.0052 -0.0000 -0.0397
6 F :dyz -0.0022 -0.0005 -0.0507 0.0123 0.0104 0.0000 -0.0102
7 F :dyz -0.0071 0.0170 -0.6475 0.1245 -0.0954 0.0000 0.1424
8 F :fxxy 0.0002 0.0122 -0.0034 -0.0316 -0.0174 -0.0415 -0.0723
9 F :fyyy 0.0002 0.0122 -0.0034 -0.0316 -0.0174 0.0138 -0.0723
10 F :fyzz 0.0007 0.0115 -0.0028 -0.0330 0.0368 -0.0000 -0.0700
11 F :fxxy -0.0009 0.2440 -0.0794 -0.7580 -0.0073 0.4515 -1.0213
12 F :fyyy -0.0009 0.2440 -0.0794 -0.7580 -0.0073 -0.1505 -1.0213
13 F :fyzz 0.0025 0.2442 -0.0727 -0.7489 -0.5637 -0.0000 -1.0231
14 F :g500 0.0000 -0.0002 0.0123 -0.0035 -0.0019 -0.0014 -0.0262
15 F :g500 0.0000 -0.0002 0.0123 -0.0035 -0.0019 0.0005 -0.0262
16 F :g500 -0.0001 -0.0008 0.0119 -0.0022 0.0056 -0.0000 -0.0236
Orbital 8 9 10 11
1 F :py -0.1669 0.1747 0.0000 5.3310
2 F :py 0.3066 -0.0912 -0.0000 -2.5380
3 F :py -1.6942 -0.3029 -0.0000 -5.8784
4 F :py 0.1966 -0.0130 -0.0000 -1.0779
5 F :dyz -0.1426 0.0285 0.0000 0.0067
6 F :dyz -0.0557 -0.1574 -0.0000 -0.1699
7 F :dyz 0.4317 0.0205 -0.0000 -0.0079
8 F :fxxy 0.0196 0.0136 -0.0004 0.0570
9 F :fyyy 0.0196 0.0136 0.0001 0.0570
10 F :fyzz 0.0161 -0.0100 0.0000 0.0073
11 F :fxxy 0.2556 0.0336 0.0022 0.5681
12 F :fyyy 0.2556 0.0336 -0.0007 0.5681
13 F :fyzz 0.2775 0.0165 0.0000 0.5908
14 F :g500 -0.0897 0.1799 0.4330 0.0166
15 F :g500 -0.0897 0.1799 -0.1443 0.0166
16 F :g500 -0.0934 -0.2001 0.0000 0.0263
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0067 -0.0094 -0.1484 -0.0002 -0.0000 -0.1792 0.0358
2 F :dxy 0.0575 -0.0087 -0.0406 0.0287 0.0000 3.9691 -0.6356
3 F :dxy 0.7242 -0.0159 0.4786 -0.0121 -0.0000 0.1054 -0.0345
4 F :fxyz 0.0023 0.0704 -0.0033 0.0117 0.0000 0.1199 0.8024
5 F :fxyz -0.0176 -0.7222 0.0689 0.0107 -0.0000 -0.0430 -0.3327
6 F :g500 -0.0157 -0.0067 -0.0963 -0.0800 -0.2041 -0.5013 0.0829
7 F :g500 -0.0157 -0.0067 -0.0963 -0.0800 0.2041 -0.5013 0.0829
8 F :g500 -0.0141 -0.0008 -0.0972 0.4595 -0.0000 -0.5085 0.0723
Orbital 8
1 F :dxy -3.7859
2 F :dxy 15.3311
3 F :dxy -0.4362
6 F :g500 -1.6356
7 F :g500 -1.6356
8 F :g500 -1.6345
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7082 -0.0043 0.0017 0.0486 0.0835 0.0000 0.1387
2 F :s 0.0039 0.7061 -0.1469 0.0227 0.1304 0.0000 0.8312
3 F :s -0.0001 0.0104 -0.0189 -0.4870 -0.9724 0.0000 -1.3841
4 F :s -0.0015 -0.0026 0.0168 0.1522 -0.7943 -0.0000 1.7693
5 F :s -0.0016 -0.0038 -0.1130 1.2520 6.5544 -0.0000 1.3902
6 F :pz -0.0034 0.0604 0.7045 -0.3293 0.1401 -0.0000 0.5170
7 F :pz 0.0019 -0.0006 0.0307 0.3989 -0.4247 -0.0000 1.0476
8 F :pz 0.0018 -0.0062 -0.1495 -1.8950 1.8528 0.0000 -4.6241
9 F :pz 0.0007 -0.0065 0.2497 1.2648 -2.3502 0.0000 0.8505
10 F :dxx -0.0006 0.0021 -0.0014 -0.0185 -0.0293 -0.0032 -0.0459
11 F :dyy -0.0006 0.0021 -0.0014 -0.0185 -0.0293 0.0032 -0.0459
12 F :dzz -0.0001 0.0006 -0.0003 -0.0165 -0.0359 0.0000 -0.0424
13 F :dxx 0.0013 -0.0012 -0.0014 -0.0310 -0.0718 -0.0347 -0.0849
14 F :dyy 0.0013 -0.0012 -0.0014 -0.0310 -0.0718 0.0347 -0.0849
15 F :dzz -0.0008 0.0006 -0.0011 -0.0406 -0.0613 -0.0000 -0.1357
16 F :dxx 0.0001 0.0044 -0.0078 -0.2813 -0.8296 -0.3823 -0.6089
17 F :dyy 0.0001 0.0044 -0.0078 -0.2813 -0.8296 0.3823 -0.6089
18 F :dzz 0.0002 0.0007 -0.0005 -0.3292 -0.8003 -0.0000 -0.9602
19 F :fxxz -0.0001 -0.0000 0.0011 0.0100 -0.0068 0.0012 0.0228
20 F :fyyz -0.0001 -0.0000 0.0011 0.0100 -0.0068 -0.0012 0.0228
21 F :fzzz -0.0001 0.0001 0.0016 0.0093 -0.0072 -0.0000 0.0229
22 F :fxxz -0.0001 0.0003 0.0174 0.1953 -0.1897 -0.0075 0.5018
23 F :fyyz -0.0001 0.0003 0.0174 0.1953 -0.1897 0.0075 0.5018
24 F :fzzz -0.0001 0.0007 0.0177 0.1945 -0.1823 -0.0000 0.4968
25 F :g500 -0.0002 0.0004 -0.0004 -0.0067 -0.0096 0.0079 -0.0191
26 F :g500 -0.0003 0.0009 -0.0008 -0.0133 -0.0192 -0.0000 -0.0382
27 F :g500 -0.0001 0.0006 -0.0004 -0.0110 -0.0219 0.0078 -0.0278
28 F :g500 -0.0002 0.0004 -0.0004 -0.0067 -0.0096 -0.0079 -0.0191
29 F :g500 -0.0001 0.0006 -0.0004 -0.0110 -0.0219 -0.0078 -0.0278
30 F :g500 0.0000 0.0001 0.0001 -0.0041 -0.0139 0.0000 -0.0089
Orbital 8 9 10 11 12
1 F :s 0.1856 0.0708 0.0000 0.2848 0.0000
2 F :s 1.0510 0.4178 0.0000 0.5763 0.0000
3 F :s -2.0468 -0.9915 0.0000 -4.0787 0.0000
4 F :s 0.8445 1.6048 -0.0000 6.5593 -0.0000
5 F :s 7.2462 0.3816 -0.0000 2.2825 -0.0000
6 F :pz -0.1660 -0.2629 -0.0000 -0.3383 -0.0000
7 F :pz -0.6489 -2.2400 0.0000 0.7909 0.0000
8 F :pz 2.7027 8.6463 0.0000 -4.4627 0.0000
9 F :pz -1.8886 -0.1488 0.0000 0.4408 0.0000
10 F :dxx -0.0614 -0.0269 -0.0121 -0.1363 -0.0770
11 F :dyy -0.0614 -0.0269 0.0121 -0.1363 0.0770
12 F :dzz -0.0648 -0.0187 0.0000 -0.0934 -0.0000
13 F :dxx -0.1802 -0.0460 -0.0055 -0.3009 -0.0120
14 F :dyy -0.1802 -0.0460 0.0055 -0.3009 0.0120
15 F :dzz -0.0802 -0.1290 0.0000 -0.3236 0.0000
16 F :dxx -1.6208 -0.2107 0.0214 -1.0444 0.2724
17 F :dyy -1.6208 -0.2107 -0.0214 -1.0444 -0.2724
18 F :dzz -1.0304 -1.3286 0.0000 -1.1612 0.0000
19 F :fxxz -0.0090 -0.0251 -0.0304 0.0475 0.0053
20 F :fyyz -0.0090 -0.0251 0.0304 0.0475 -0.0053
21 F :fzzz -0.0111 -0.0252 0.0000 0.0491 -0.0000
22 F :fxxz -0.2910 -0.8960 0.3688 0.6894 -0.0758
23 F :fyyz -0.2910 -0.8960 -0.3688 0.6894 0.0758
24 F :fzzz -0.2695 -0.9330 -0.0000 0.6435 0.0000
25 F :g500 -0.0177 -0.0166 -0.0085 -0.0533 -0.0491
26 F :g500 -0.0354 -0.0332 0.0000 -0.1065 0.0000
27 F :g500 -0.0489 -0.0067 -0.0065 -0.0786 -0.0521
28 F :g500 -0.0177 -0.0166 0.0085 -0.0533 0.0491
29 F :g500 -0.0489 -0.0067 0.0065 -0.0786 0.0521
30 F :g500 -0.0326 0.0026 0.0000 -0.0253 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7385 -0.3076 -0.1797 -0.6573 -0.0000 -0.2924 0.5636
2 F :px -0.0029 0.5677 -0.5666 -1.7108 0.0000 0.4261 -1.4435
3 F :px -0.0071 -2.6342 2.4486 7.2325 0.0000 -2.3804 7.3043
4 F :px 0.0010 1.5476 -0.6669 -0.8530 -0.0000 0.2615 -0.8882
5 F :dxz -0.0001 0.0018 0.0038 0.0001 0.0000 -0.0856 -0.0555
6 F :dxz -0.0006 0.0027 0.0923 -0.0269 0.0000 0.0025 -0.0052
7 F :dxz 0.0020 0.0038 0.8645 -0.2703 -0.0000 0.2008 0.1336
8 F :fxxx 0.0001 0.0126 -0.0095 -0.0306 0.0136 0.0332 -0.0655
9 F :fxyy 0.0001 0.0126 -0.0095 -0.0306 -0.0407 0.0332 -0.0655
10 F :fxzz 0.0008 0.0119 -0.0134 -0.0296 -0.0000 0.0032 -0.0770
11 F :fxxx 0.0002 0.2720 -0.2649 -0.7751 -0.1510 0.2884 -1.0906
12 F :fxyy 0.0002 0.2720 -0.2649 -0.7751 0.4530 0.2884 -1.0906
13 F :fxzz 0.0011 0.2728 -0.2330 -0.7977 0.0000 0.7163 -0.9203
14 F :g500 0.0000 0.0002 -0.0176 0.0066 0.0000 -0.0578 -0.0339
15 F :g500 0.0000 0.0002 -0.0176 0.0066 -0.0000 -0.0578 -0.0339
16 F :g500 0.0001 0.0008 -0.0173 0.0054 0.0000 -0.0510 -0.0340
Orbital 8 9 10 11
1 F :px 0.0479 0.0000 0.1013 5.2958
2 F :px -0.3526 -0.0000 0.0142 -2.4367
3 F :px 1.5626 -0.0000 -0.4777 -6.0618
4 F :px 0.0486 -0.0000 0.0054 -1.0090
5 F :dxz 0.1404 0.0000 0.0157 -0.0139
6 F :dxz -0.0227 -0.0000 -0.2486 0.1843
7 F :dxz -0.7822 -0.0000 0.0892 0.0145
8 F :fxxx -0.0060 0.0011 0.0199 0.0448
9 F :fxyy -0.0060 -0.0033 0.0199 0.0448
10 F :fxzz -0.0296 0.0000 -0.0427 0.0297
11 F :fxxx -0.3013 -0.0003 0.0612 0.5939
12 F :fxyy -0.3013 0.0008 0.0612 0.5939
13 F :fxzz 0.1545 0.0000 0.0312 0.5922
14 F :g500 0.0831 -0.1444 -0.1393 -0.0210
15 F :g500 0.0831 0.4331 -0.1393 -0.0210
16 F :g500 0.0999 -0.0000 0.2414 -0.0245
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7385 -0.3076 -0.1797 -0.6573 -0.0000 -0.2924 0.5636
2 F :py -0.0029 0.5677 -0.5666 -1.7108 0.0000 0.4261 -1.4435
3 F :py -0.0071 -2.6342 2.4486 7.2325 0.0000 -2.3804 7.3043
4 F :py 0.0010 1.5476 -0.6669 -0.8530 -0.0000 0.2615 -0.8882
5 F :dyz -0.0001 0.0018 0.0038 0.0001 0.0000 -0.0856 -0.0555
6 F :dyz -0.0006 0.0027 0.0923 -0.0269 0.0000 0.0025 -0.0052
7 F :dyz 0.0020 0.0038 0.8645 -0.2703 -0.0000 0.2008 0.1336
8 F :fxxy 0.0001 0.0126 -0.0095 -0.0306 -0.0407 0.0332 -0.0655
9 F :fyyy 0.0001 0.0126 -0.0095 -0.0306 0.0136 0.0332 -0.0655
10 F :fyzz 0.0008 0.0119 -0.0134 -0.0296 -0.0000 0.0032 -0.0770
11 F :fxxy 0.0002 0.2720 -0.2649 -0.7751 0.4530 0.2884 -1.0906
12 F :fyyy 0.0002 0.2720 -0.2649 -0.7751 -0.1510 0.2884 -1.0906
13 F :fyzz 0.0011 0.2728 -0.2330 -0.7977 -0.0000 0.7163 -0.9203
14 F :g500 0.0000 0.0002 -0.0176 0.0066 -0.0000 -0.0578 -0.0339
15 F :g500 0.0000 0.0002 -0.0176 0.0066 0.0000 -0.0578 -0.0339
16 F :g500 0.0001 0.0008 -0.0173 0.0054 0.0000 -0.0510 -0.0340
Orbital 8 9 10 11
1 F :py 0.0479 0.0000 0.1013 5.2958
2 F :py -0.3526 -0.0000 0.0142 -2.4367
3 F :py 1.5626 -0.0000 -0.4777 -6.0618
4 F :py 0.0486 -0.0000 0.0054 -1.0090
5 F :dyz 0.1404 0.0000 0.0157 -0.0139
6 F :dyz -0.0227 -0.0000 -0.2486 0.1843
7 F :dyz -0.7822 -0.0000 0.0892 0.0145
8 F :fxxy -0.0060 -0.0033 0.0199 0.0448
9 F :fyyy -0.0060 0.0011 0.0199 0.0448
10 F :fyzz -0.0296 -0.0000 -0.0427 0.0297
11 F :fxxy -0.3013 0.0008 0.0612 0.5939
12 F :fyyy -0.3013 -0.0003 0.0612 0.5939
13 F :fyzz 0.1545 0.0000 0.0312 0.5922
14 F :g500 0.0831 0.4331 -0.1393 -0.0210
15 F :g500 0.0831 -0.1444 -0.1393 -0.0210
16 F :g500 0.0999 0.0000 0.2414 -0.0245
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0065 -0.0242 -0.1541 -0.0038 -0.0000 -0.1874 0.0490
2 F :dxy 0.0693 -0.0111 -0.0239 -0.0365 0.0000 3.9744 -0.8378
3 F :dxy 0.7645 0.0428 0.5449 0.0177 -0.0000 0.1236 -0.0497
4 F :fxyz -0.0024 -0.0608 0.0107 -0.0228 -0.0000 -0.1583 -0.8057
5 F :fxyz 0.0150 0.7376 -0.1517 -0.0059 0.0000 0.0631 0.3717
6 F :g500 -0.0157 -0.0169 -0.0981 -0.0742 -0.2041 -0.5044 0.1101
7 F :g500 -0.0157 -0.0169 -0.0981 -0.0742 0.2041 -0.5044 0.1101
8 F :g500 -0.0156 -0.0129 -0.1042 0.4660 -0.0000 -0.4999 0.0895
Orbital 8
1 F :dxy -3.7914
2 F :dxy 15.3433
3 F :dxy -0.4659
5 F :fxyz 0.0112
6 F :g500 -1.6346
7 F :g500 -1.6346
8 F :g500 -1.6367
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.35 seconds
Date and time (Linux) : Thu Jan 23 09:19:03 2020
Host name : nazare089.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 -26.4435
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4433
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 : -199.3195695182373299
Iter. 1: Coupled cluster CC2 energy : -199.3195422115723261
Iter. 2: Coupled cluster CC2 energy : -199.3304735055878893
Iter. 3: Coupled cluster CC2 energy : -199.3335014806457650
Iter. 4: Coupled cluster CC2 energy : -199.3334282132215378
Iter. 5: Coupled cluster CC2 energy : -199.3334081004381630
Iter. 6: Coupled cluster CC2 energy : -199.3334226900821307
Iter. 7: Coupled cluster CC2 energy : -199.3334229282991998
Iter. 8: Coupled cluster CC2 energy : -199.3334227907770639
Iter. 9: Coupled cluster CC2 energy : -199.3334227731966166
Iter. 10: Coupled cluster CC2 energy : -199.3334227786251915
CC2 energy converged to within 0.10D-07 is -199.333422778625
Final 2-norm of the CC vector function: 5.29119017D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7184163839
Total MP2 energy: -199.3195695182
Total CC2 energy: -199.3334227786
+--------------------------------------------+
! 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. 28
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8338061817 22.6890203670
2 0.8437018618 22.9582955206
3 0.8637877146 23.5048593779
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.499616596921953
@@ 1 2 -198.489720916805709
@@ 1 3 -198.469635064021105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1004 %
Double Excitation Contribution : 8.8996 %
||T1||/||T2|| : 3.1995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.670639 |
| 3 3 | 1 1 | 70 | | -0.670748 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.163370 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.163407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190893
Printed all double excitations greater than 0.059664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7369 %
Double Excitation Contribution : 10.2631 %
||T1||/||T2|| : 2.9570
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 | | 0.398235 |
| 2 2 | 1 1 | 55 | | -0.534776 |
| 3 3 | 1 1 | 70 | | -0.534763 |
| 6 6 | 1 1 | 113 | | 0.258876 |
| 7 7 | 1 1 | 128 | | 0.258871 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.083344 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.083341 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.156425 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.156423 |
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | 0.065599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.189459
Printed all double excitations greater than 0.064072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5952 %
Double Excitation Contribution : 5.4048 %
||T1||/||T2|| : 4.1836
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 | | 0.861447 |
| 6 6 | 1 1 | 113 | | -0.200082 |
| 7 7 | 1 1 | 128 | | -0.200077 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | 27702 | 0.051727 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.080696 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.053630 |
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.053629 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.062972 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.062973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.194520
Printed all double excitations greater than 0.046496
--------------------------
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. 28
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7952035763 21.6385900393
2 0.8211892608 22.3456964859
3 0.8289598368 22.5571446129
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.538219202345743
@@ 1 2 -198.512233517780885
@@ 1 3 -198.504462941856730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6056 %
Double Excitation Contribution (+/-): 0.9933 % / 1.4012 %
||T1||/||T2|| : 6.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.639765 |
| 3 3 | 1 1 | 70 | | 0.639765 |
| 5 5 | 1 1 | 85 | | 0.235446 |
| 6 6 | 1 1 | 113 | | 0.203168 |
| 7 7 | 1 1 | 128 | | 0.203168 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.055454 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.055454 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.068383 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.068383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6399 %
Double Excitation Contribution (+/-): 1.3461 % / 2.0139 %
||T1||/||T2|| : 5.3630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.690176 |
| 3 3 | 1 1 | 70 | | -0.690176 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.070634 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.070634 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.077662 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.077662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196611
Printed all double excitations greater than 0.036661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4938 %
Double Excitation Contribution (+/-): 0.3744 % / 1.1317 %
||T1||/||T2|| : 8.0866
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 | | 0.659039 |
| 5 5 | 1 1 | 85 | | -0.701489 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.050035 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.034518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024545
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0979849803 2.6663069451
2 0.7308589860 19.8876846710
3 0.7500129037 20.4088892841
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.235437798347306
@@ 2 2 -198.602563792636914
@@ 2 3 -198.583409874958932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3764 %
Double Excitation Contribution : 6.6236 %
||T1||/||T2|| : 3.7547
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 | | 0.959333 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.198237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193263
Printed all double excitations greater than 0.051473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0610 %
Double Excitation Contribution : 11.9390 %
||T1||/||T2|| : 2.7159
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 | | -0.736557 |
| 5 6 | 2 1 | 82 | | 0.571635 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.167113 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | -0.224171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.187682
Printed all double excitations greater than 0.069106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3559 %
Double Excitation Contribution : 5.6441 %
||T1||/||T2|| : 4.0887
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 | | 0.602375 |
| 5 6 | 2 1 | 82 | | 0.756068 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.111596 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.074558 |
| 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | -0.052653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194274
Printed all double excitations greater than 0.047515
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0608205358 1.6550109672
2 0.7185664005 19.5531864052
3 0.7323175885 19.9273752639
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.272602242837024
@@ 2 2 -198.614856378094544
@@ 2 3 -198.601105190143500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2982 %
Double Excitation Contribution (+/-): 0.3378 % / 1.3640 %
||T1||/||T2|| : 7.6001
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 | | 0.982179 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.083118 |
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.028461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9605 %
Double Excitation Contribution (+/-): 1.2035 % / 1.8360 %
||T1||/||T2|| : 5.6480
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 | | -0.949030 |
| 5 6 | 2 1 | 82 | | -0.219756 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.091423 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.099353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8209 %
Double Excitation Contribution (+/-): 1.6761 % / 2.5029 %
||T1||/||T2|| : 4.7884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 82 | | 0.954820 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.053117 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.097409 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.101921 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.062713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195776
Printed all double excitations greater than 0.040886
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0979849803 2.6663069451
2 0.7308589860 19.8876846710
3 0.7500129037 20.4088892841
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.235437798347363
@@ 3 2 -198.602563792636914
@@ 3 3 -198.583409874958960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3764 %
Double Excitation Contribution : 6.6236 %
||T1||/||T2|| : 3.7547
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 | | 0.959333 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.198237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193263
Printed all double excitations greater than 0.051473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0610 %
Double Excitation Contribution : 11.9390 %
||T1||/||T2|| : 2.7159
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 | | -0.736557 |
| 5 7 | 2 1 | 90 | | 0.571635 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.167113 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | -0.224171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.187682
Printed all double excitations greater than 0.069106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3559 %
Double Excitation Contribution : 5.6441 %
||T1||/||T2|| : 4.0887
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 | | 0.602375 |
| 5 7 | 2 1 | 90 | | 0.756068 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.111596 |
| 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | -0.052653 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.074558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194274
Printed all double excitations greater than 0.047515
*******************************************************************************
--------------------------
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. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0608205358 1.6550109672
2 0.7185664005 19.5531864052
3 0.7323175885 19.9273752639
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.272602242837053
@@ 3 2 -198.614856378094544
@@ 3 3 -198.601105190143528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2982 %
Double Excitation Contribution (+/-): 0.3378 % / 1.3640 %
||T1||/||T2|| : 7.6001
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 | | 0.982179 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.083118 |
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.028461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9605 %
Double Excitation Contribution (+/-): 1.2035 % / 1.8360 %
||T1||/||T2|| : 5.6480
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 | | -0.949030 |
| 5 7 | 2 1 | 90 | | -0.219756 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.091423 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.099353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8209 %
Double Excitation Contribution (+/-): 1.6761 % / 2.5029 %
||T1||/||T2|| : 4.7884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 90 | | 0.954820 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.053117 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.097409 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.101921 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.062713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195776
Printed all double excitations greater than 0.040886
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8338056857 22.6890068688
2 0.8349794558 22.7209467786
3 0.8960381449 24.3824382285
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.499617092968975
@@ 4 2 -198.498443322848942
@@ 4 3 -198.437384633692687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5392 %
Double Excitation Contribution : 9.4608 %
||T1||/||T2|| : 3.0935
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 | | 0.668624 |
| 3 2 | 1 1 | 17 | | 0.668624 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.162887 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.162887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.190304
Printed all double excitations greater than 0.061517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8325 %
Double Excitation Contribution : 9.1675 %
||T1||/||T2|| : 3.1477
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 | | 0.670619 |
| 3 2 | 1 1 | 17 | | -0.670619 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.162361 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.162361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.190612
Printed all double excitations greater than 0.060556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8535 %
Double Excitation Contribution : 7.1465 %
||T1||/||T2|| : 3.6046
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 | | -0.671829 |
| 7 6 | 1 1 | 55 | | -0.671829 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.132598 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.132598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192721
Printed all double excitations greater than 0.053466
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8211909658 22.3457428812
2 0.8348208844 22.7166318307
3 0.8848167933 24.0770897190
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.512231812786041
@@ 4 2 -198.498601894267779
@@ 4 3 -198.448605985286633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6400 %
Double Excitation Contribution (+/-): 1.3461 % / 2.0139 %
||T1||/||T2|| : 5.3630
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 | | 0.690177 |
| 3 2 | 1 1 | 17 | | 0.690177 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.070633 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.070633 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.077661 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.077661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196611
Printed all double excitations greater than 0.036661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9187 %
Double Excitation Contribution (+/-): 1.6482 % / 2.4331 %
||T1||/||T2|| : 4.8479
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 | | 0.689226 |
| 3 2 | 1 1 | 17 | | -0.689226 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.076119 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.076119 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.083383 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.083383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4528 %
Double Excitation Contribution (+/-): 1.4506 % / 2.0966 %
||T1||/||T2|| : 5.2145
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 | | -0.692388 |
| 7 6 | 1 1 | 55 | | -0.692388 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.066356 |
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.071992 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.066356 |
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.071992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196421
Printed all double excitations greater than 0.037668
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.114
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4687491825 12.7553141032
2 0.7729011334 21.0317096964
3 0.8210202590 22.3410977119
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.864673596120753
@@ 5 2 -198.560521645257751
@@ 5 3 -198.512402519622896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4598 %
Double Excitation Contribution : 3.5402 %
||T1||/||T2|| : 5.2199
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 | | 0.229275 |
| 3 7 | 1 1 | 129 | | 0.229275 |
| 5 1 | 1 2 | 29 | | 0.907849 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.038143 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.067106 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.052749 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.040538 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.040538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196428
Printed all double excitations greater than 0.037631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2642 %
Double Excitation Contribution : 7.7358 %
||T1||/||T2|| : 3.4535
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 | | 0.677882 |
| 3 7 | 1 1 | 129 | | -0.677883 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.140240 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.140240 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.073949 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.073949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.192109
Printed all double excitations greater than 0.055627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5356 %
Double Excitation Contribution : 9.4644 %
||T1||/||T2|| : 3.0929
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 | | 0.587809 |
| 3 7 | 1 1 | 129 | | 0.587811 |
| 5 1 | 1 2 | 29 | | -0.222090 |
| 5 1 | 2 2 | 30 | | -0.303371 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.149041 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.149040 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.068801 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.068802 |
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068868 |
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.190300
Printed all double excitations greater than 0.061528
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.114
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1259367710 3.4269138623
2 0.7413924127 20.1743137927
3 0.7611676544 20.7124254920
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.207486007608480
@@ 5 2 -198.592030365911342
@@ 5 3 -198.572255124227468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5164 %
Double Excitation Contribution (+/-): 0.1191 % / 0.3645 %
||T1||/||T2|| : 14.3451
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 | | 0.985032 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.014594 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.016163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4070 %
Double Excitation Contribution (+/-): 1.1372 % / 1.4558 %
||T1||/||T2|| : 6.1290
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 | | 0.684222 |
| 3 7 | 1 1 | 129 | | 0.684248 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.066471 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.066474 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.059355 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.059358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9963 %
Double Excitation Contribution (+/-): 1.2000 % / 1.8037 %
||T1||/||T2|| : 5.6827
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 | | 0.693415 |
| 3 7 | 1 1 | 129 | | -0.693461 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.069444 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | -0.069448 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.063920 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.063922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196973
Printed all double excitations greater than 0.034662
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1660703033 4.5190028279
2 0.6710965040 18.2614648114
3 0.8046061812 21.8944479355
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.167352475363543
@@ 6 2 -198.662326274656749
@@ 6 3 -198.528816597383013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8776 %
Double Excitation Contribution : 8.1224 %
||T1||/||T2|| : 3.3633
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 | | 0.952067 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.227314 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.057628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191706
Printed all double excitations greater than 0.057000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9045 %
Double Excitation Contribution : 8.0955 %
||T1||/||T2|| : 3.3694
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 | | 0.951110 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.071198 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.196693 |
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.063552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.191734
Printed all double excitations greater than 0.056905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5037 %
Double Excitation Contribution : 9.4963 %
||T1||/||T2|| : 3.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 32 | | 0.942957 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.216425 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | -0.067693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.190267
Printed all double excitations greater than 0.061632
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no.***
3 8.82864671D-01 1.18236343D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.13878952
2 0.65953688
3 0.88286467
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.01182363
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1386602660 3.7731377737
2 0.6592859455 17.9400831669
3 0.7957348027 21.6530454464
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.194762512591183
@@ 6 2 -198.674136833135861
@@ 6 3 -198.537687975892453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0794 %
Double Excitation Contribution (+/-): 0.3218 % / 1.5989 %
||T1||/||T2|| : 7.1461
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 | | 0.981667 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.093984 |
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.028902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198070
Printed all double excitations greater than 0.027717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8615 %
Double Excitation Contribution (+/-): 1.2586 % / 1.8799 %
||T1||/||T2|| : 5.5554
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 | | 0.974426 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.096717 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.089247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9542 %
Double Excitation Contribution (+/-): 1.6006 % / 2.4452 %
||T1||/||T2|| : 4.8700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 32 | | 0.970233 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.104199 |
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.110311 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | -0.041600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.040228
*******************************************************************************
--------------------------
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. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1660703033 4.5190028279
2 0.6710965040 18.2614648114
3 0.8046061812 21.8944479355
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.167352475363543
@@ 7 2 -198.662326274656806
@@ 7 3 -198.528816597383013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8776 %
Double Excitation Contribution : 8.1224 %
||T1||/||T2|| : 3.3633
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 | | 0.952067 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.227314 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.057628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191706
Printed all double excitations greater than 0.057000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9045 %
Double Excitation Contribution : 8.0955 %
||T1||/||T2|| : 3.3694
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 | | 0.951110 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.071198 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.196693 |
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.063552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.191734
Printed all double excitations greater than 0.056905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5037 %
Double Excitation Contribution : 9.4963 %
||T1||/||T2|| : 3.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 40 | | 0.942957 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.216425 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | -0.067693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.190267
Printed all double excitations greater than 0.061632
*******************************************************************************
--------------------------
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. 39
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no.***
3 8.82864671D-01 1.18236343D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.13878952
2 0.65953688
3 0.88286467
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.01182363
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1386602695 3.7731378672
2 0.6592859388 17.9400829845
3 0.7957349064 21.6530482667
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.194762509153691
@@ 7 2 -198.674136839840145
@@ 7 3 -198.537687872247972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0794 %
Double Excitation Contribution (+/-): 0.3218 % / 1.5989 %
||T1||/||T2|| : 7.1461
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 | | 0.981667 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.093984 |
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.028902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198070
Printed all double excitations greater than 0.027717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8615 %
Double Excitation Contribution (+/-): 1.2586 % / 1.8799 %
||T1||/||T2|| : 5.5554
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 | | 0.974426 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.096717 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.089247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9542 %
Double Excitation Contribution (+/-): 1.6006 % / 2.4452 %
||T1||/||T2|| : 4.8700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 40 | | 0.970233 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.104199 |
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.110311 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | -0.041599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.040228
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7729012073 21.0317117073
2 0.7742575265 21.0686190308
3 0.9556693126 26.0050848415
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.560521571358038
@@ 8 2 -198.559165252133596
@@ 8 3 -198.377753466075006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.0317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2642 %
Double Excitation Contribution : 7.7358 %
||T1||/||T2|| : 3.4535
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 | | 0.677992 |
| 3 6 | 1 1 | 55 | | 0.677772 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.140216 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.140264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.192109
Printed all double excitations greater than 0.055627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4251 %
Double Excitation Contribution : 7.5749 %
||T1||/||T2|| : 3.4931
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 | | 0.678355 |
| 3 6 | 1 1 | 55 | | -0.678339 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.140321 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.140324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.192276
Printed all double excitations greater than 0.055045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1938 %
Double Excitation Contribution : 8.8062 %
||T1||/||T2|| : 3.2180
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 | | -0.672184 |
| 7 2 | 1 1 | 17 | | -0.672756 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.156569 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.156430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.190991
Printed all double excitations greater than 0.059351
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7611686579 20.7124527977
2 0.7743742473 21.0717951652
3 0.9461667399 25.7465066851
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.572254120762523
@@ 8 2 -198.559048531338107
@@ 8 3 -198.387256038762132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9964 %
Double Excitation Contribution (+/-): 1.2000 % / 1.8036 %
||T1||/||T2|| : 5.6827
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 | | 0.693447 |
| 3 6 | 1 1 | 55 | | 0.693429 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.069444 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.069447 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.063919 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.063921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196973
Printed all double excitations greater than 0.034662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6998 %
Double Excitation Contribution (+/-): 1.3143 % / 1.9859 %
||T1||/||T2|| : 5.4130
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 | | 0.693893 |
| 3 6 | 1 1 | 55 | | -0.693860 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.071758 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.071761 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.066120 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.066124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.196672
Printed all double excitations greater than 0.036333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0621 %
Double Excitation Contribution (+/-): 1.6075 % / 2.3305 %
||T1||/||T2|| : 4.9390
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 | | 0.691246 |
| 7 2 | 1 1 | 17 | | 0.691352 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.073832 |
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.081026 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.073818 |
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.081012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039689
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 : -199.3334227786251915
Iter. 1: Coupled cluster CCSD energy : -199.2978371189280153
Iter. 2: Coupled cluster CCSD energy : -199.3095887519390033
Iter. 3: Coupled cluster CCSD energy : -199.3171275158286164
Iter. 4: Coupled cluster CCSD energy : -199.3178280383922925
Iter. 5: Coupled cluster CCSD energy : -199.3179951316613767
Iter. 6: Coupled cluster CCSD energy : -199.3180205897839414
Iter. 7: Coupled cluster CCSD energy : -199.3180066284562599
Iter. 8: Coupled cluster CCSD energy : -199.3179926697005442
Iter. 9: Coupled cluster CCSD energy : -199.3179882750799834
Iter. 10: Coupled cluster CCSD energy : -199.3179875325911894
Iter. 11: Coupled cluster CCSD energy : -199.3179866557204889
Iter. 12: Coupled cluster CCSD energy : -199.3179868342998020
Iter. 13: Coupled cluster CCSD energy : -199.3179868016828493
Iter. 14: Coupled cluster CCSD energy : -199.3179868049319623
CCSD energy converged to within 0.10D-07 is -199.317986804932
Final 2-norm of the CC vector function: 7.47929238D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7184163839
Total RSTAR energy: -199.3334227786
Total CCSD energy: -199.3179868049
+--------------------------------------------+
! 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 0.3264381302 8.8828333815
2 0.3297271520 8.9723322182
3 0.6930250566 18.8581710826
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.991548674738368
@@ 1 2 -198.988259652907544
@@ 1 3 -198.624961748321510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1301 %
Double Excitation Contribution : 99.8699 %
||T1||/||T2|| : 0.0361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.016184 |
| 3 3 | 1 1 | 70 | | 0.016184 |
| 6 6 | 1 1 | 113 | | 0.017159 |
| 7 7 | 1 1 | 128 | | -0.017159 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.559889 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.559889 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.398681 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.398681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.007215
Printed all double excitations greater than 0.199870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1819 %
Double Excitation Contribution : 99.8181 %
||T1||/||T2|| : 0.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.016381 |
| 3 3 | 1 1 | 70 | | 0.016381 |
| 5 5 | 1 1 | 85 | | 0.021441 |
| 6 6 | 1 1 | 113 | | -0.017538 |
| 7 7 | 1 1 | 128 | | -0.017538 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.553250 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.553250 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.407257 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.407257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.008531
Printed all double excitations greater than 0.199818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1197 %
Double Excitation Contribution : 78.8803 %
||T1||/||T2|| : 0.5174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.160006 |
| 1 1 | 4 2 | 31 | | -0.115887 |
| 5 5 | 1 1 | 85 | | -0.392285 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.809626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.091912
Printed all double excitations greater than 0.177629
--------------------------
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 0.8028323320 21.8461790428
2 0.8191020737 22.2889012356
3 0.8421241222 22.9153630422
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.515154472910524
@@ 1 2 -198.498884731197251
@@ 1 3 -198.475862682713512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0547 %
Double Excitation Contribution (+/-): 0.3553 % / 1.5900 %
||T1||/||T2|| : 7.0996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.521703 |
| 3 3 | 1 1 | 70 | | 0.521703 |
| 5 5 | 1 1 | 85 | | 0.480983 |
| 6 6 | 1 1 | 113 | | 0.297900 |
| 7 7 | 1 1 | 128 | | 0.297900 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.029654 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.029654 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.046382 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.052306 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.052306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9159 %
Double Excitation Contribution (+/-): 0.3193 % / 1.7648 %
||T1||/||T2|| : 6.8544
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 | | 0.642768 |
| 2 2 | 1 1 | 55 | | 0.270184 |
| 3 3 | 1 1 | 70 | | 0.270184 |
| 5 5 | 1 1 | 85 | | -0.590446 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.071388 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.052364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0306 %
Double Excitation Contribution (+/-): 0.3572 % / 1.6122 %
||T1||/||T2|| : 7.0553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.636853 |
| 3 3 | 1 1 | 70 | | -0.636853 |
| 6 6 | 1 1 | 113 | | 0.284217 |
| 7 7 | 1 1 | 128 | | -0.284217 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.031010 |
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.032991 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.031010 |
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.032991 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.059563 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.059563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028067
*******************************************************************************
--------------------------
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 0.0894643153 2.4344478569
2 0.6958559211 18.9352028243
3 0.7648736977 20.8132720609
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.228522489624595
@@ 2 2 -198.622130883814947
@@ 2 3 -198.553113107206428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8892 %
Double Excitation Contribution : 11.1108 %
||T1||/||T2|| : 2.8285
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 | | 0.935353 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.292625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.188562
Printed all double excitations greater than 0.066666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0482 %
Double Excitation Contribution : 88.9518 %
||T1||/||T2|| : 0.3524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.125178 |
| 5 6 | 1 1 | 81 | | 0.270450 |
| 5 6 | 2 1 | 82 | | -0.107469 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.898222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.066478
Printed all double excitations greater than 0.188629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5086 %
Double Excitation Contribution : 5.4914 %
||T1||/||T2|| : 4.1485
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 | | 0.705920 |
| 5 6 | 2 1 | 82 | | 0.662154 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.046888 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.064817 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.096317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194431
Printed all double excitations greater than 0.046867
*******************************************************************************
--------------------------
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 0.0560746323 1.5258683634
2 0.6303171508 17.1518021634
3 0.7324797606 19.9317881928
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.261912172653552
@@ 2 2 -198.687669654175608
@@ 2 3 -198.585507044291802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6785 %
Double Excitation Contribution (+/-): 0.1740 % / 2.1475 %
||T1||/||T2|| : 6.4866
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 | | 0.978091 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.119782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197665
Printed all double excitations greater than 0.030473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5467 %
Double Excitation Contribution (+/-): 3.2114 % / 74.2419 %
||T1||/||T2|| : 0.5395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.217624 |
| 1 2 | 4 1 | 34 | | -0.114709 |
| 5 6 | 1 1 | 81 | | 0.366518 |
| 5 6 | 2 1 | 82 | | -0.100940 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.823787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.094967
Printed all double excitations greater than 0.176015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9395 %
Double Excitation Contribution (+/-): 0.3402 % / 1.7202 %
||T1||/||T2|| : 6.8944
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 | | -0.744571 |
| 5 6 | 2 1 | 82 | | -0.638550 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.029657 |
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.048883 |
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.038592 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.035729 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.051859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197929
Printed all double excitations greater than 0.028709
*******************************************************************************
--------------------------
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 0.0894643153 2.4344478569
2 0.6958559211 18.9352028243
3 0.7648736977 20.8132720609
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.228522489624595
@@ 3 2 -198.622130883814947
@@ 3 3 -198.553113107206428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8892 %
Double Excitation Contribution : 11.1108 %
||T1||/||T2|| : 2.8285
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 | | 0.935353 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.292625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.188562
Printed all double excitations greater than 0.066666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0482 %
Double Excitation Contribution : 88.9518 %
||T1||/||T2|| : 0.3524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.125178 |
| 5 7 | 1 1 | 89 | | 0.270450 |
| 5 7 | 2 1 | 90 | | -0.107469 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.898222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.066478
Printed all double excitations greater than 0.188629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5086 %
Double Excitation Contribution : 5.4914 %
||T1||/||T2|| : 4.1485
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 | | 0.705920 |
| 5 7 | 2 1 | 90 | | 0.662154 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.046888 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.064817 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.096317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194431
Printed all double excitations greater than 0.046867
*******************************************************************************
--------------------------
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 0.0560746323 1.5258683634
2 0.6303171508 17.1518021634
3 0.7324797606 19.9317881928
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.261912172653552
@@ 3 2 -198.687669654175636
@@ 3 3 -198.585507044291802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6785 %
Double Excitation Contribution (+/-): 0.1740 % / 2.1475 %
||T1||/||T2|| : 6.4866
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 | | 0.978091 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.119782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197665
Printed all double excitations greater than 0.030473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5467 %
Double Excitation Contribution (+/-): 3.2114 % / 74.2419 %
||T1||/||T2|| : 0.5395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.217624 |
| 1 3 | 4 1 | 42 | | -0.114709 |
| 5 7 | 1 1 | 89 | | 0.366518 |
| 5 7 | 2 1 | 90 | | -0.100940 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.823787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.094967
Printed all double excitations greater than 0.176015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9395 %
Double Excitation Contribution (+/-): 0.3402 % / 1.7202 %
||T1||/||T2|| : 6.8944
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 | | -0.744571 |
| 5 7 | 2 1 | 90 | | -0.638550 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.029657 |
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.048883 |
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.038592 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.035729 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.051859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197929
Printed all double excitations greater than 0.028709
*******************************************************************************
--------------------------
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 0.3264383601 8.8828396372
2 0.8130360753 22.1238370202
3 0.8653985759 23.5486931437
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.991548444844511
@@ 4 2 -198.504950729679791
@@ 4 3 -198.452588229026418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0669 %
Double Excitation Contribution : 99.9331 %
||T1||/||T2|| : 0.0259
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 | | -0.011602 |
| 3 2 | 1 1 | 17 | | -0.011602 |
| 6 7 | 1 1 | 70 | | 0.012298 |
| 7 6 | 1 1 | 55 | | 0.012298 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.802754 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.571596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.005172
Printed all double excitations greater than 0.199933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5351 %
Double Excitation Contribution : 95.4649 %
||T1||/||T2|| : 0.2180
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 | | -0.133707 |
| 3 2 | 1 1 | 17 | | -0.133707 |
| 6 7 | 1 1 | 70 | | -0.067020 |
| 7 6 | 1 1 | 55 | | -0.067020 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.534220 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.761551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.042592
Printed all double excitations greater than 0.195412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4024 %
Double Excitation Contribution : 6.5976 %
||T1||/||T2|| : 3.7626
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 | | 0.643062 |
| 3 2 | 1 1 | 17 | | -0.643062 |
| 6 7 | 1 1 | 70 | | 0.225963 |
| 7 6 | 1 1 | 55 | | -0.225963 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.059885 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.059885 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.123980 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.123980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.193290
Printed all double excitations greater than 0.051372
*******************************************************************************
--------------------------
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 0.3213441869 8.7442201338
2 0.7329438670 19.9444171701
3 0.8421256616 22.9154049296
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.996642618015585
@@ 4 2 -198.585042937902585
@@ 4 3 -198.475861143379035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2536 %
Double Excitation Contribution (+/-): 0.0835 % / 99.6629 %
||T1||/||T2|| : 0.0504
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 | | -0.021220 |
| 3 2 | 1 1 | 17 | | 0.021220 |
| 6 7 | 1 1 | 70 | | 0.024953 |
| 7 6 | 1 1 | 55 | | -0.024953 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.821792 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.540880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.010072
Printed all double excitations greater than 0.199746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6442 %
Double Excitation Contribution (+/-): 0.1037 % / 96.2521 %
||T1||/||T2|| : 0.1945
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 | | -0.116297 |
| 3 2 | 1 1 | 17 | | 0.116297 |
| 6 7 | 1 1 | 70 | | -0.063485 |
| 7 6 | 1 1 | 55 | | 0.063485 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.506627 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.786773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.038179
Printed all double excitations greater than 0.196322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0306 %
Double Excitation Contribution (+/-): 0.3575 % / 1.6119 %
||T1||/||T2|| : 7.0552
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 | | 0.636852 |
| 3 2 | 1 1 | 17 | | 0.636852 |
| 6 7 | 1 1 | 70 | | 0.284219 |
| 7 6 | 1 1 | 55 | | 0.284219 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.031043 |
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.033031 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.031043 |
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.033031 |
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.059528 |
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.059528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028067
*******************************************************************************
--------------------------
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 0.4667582528 12.7011381490
2 0.7945627825 21.6211531538
3 0.8091610294 22.0183916599
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.851228552172444
@@ 5 2 -198.523424022423285
@@ 5 3 -198.508825775490294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7972 %
Double Excitation Contribution : 6.2028 %
||T1||/||T2|| : 3.8887
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 | | 0.220206 |
| 3 7 | 1 1 | 129 | | 0.220206 |
| 5 1 | 1 2 | 29 | | 0.895152 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.061022 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.057881 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.103320 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.092118 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.092118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193698
Printed all double excitations greater than 0.049811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.3847 %
Double Excitation Contribution : 49.6153 %
||T1||/||T2|| : 1.0077
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 | | 0.493715 |
| 3 7 | 1 1 | 129 | | -0.493715 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.458437 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.458437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.141964
Printed all double excitations greater than 0.140876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2593 %
Double Excitation Contribution : 26.7407 %
||T1||/||T2|| : 1.6552
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 | | 0.600100 |
| 3 7 | 1 1 | 129 | | -0.600100 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.106865 |
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.106865 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.316649 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.316649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.171183
Printed all double excitations greater than 0.103423
*******************************************************************************
--------------------------
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 0.1061242440 2.8877875774
2 0.3393459030 9.2340717474
3 0.3406182447 9.2686939268
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.211862560935344
@@ 5 2 -198.978640901904640
@@ 5 3 -198.977368560183237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4921 %
Double Excitation Contribution (+/-): 0.1081 % / 0.3997 %
||T1||/||T2|| : 13.9963
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 | | 0.984678 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003125 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008293 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008564 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008373 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008853 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004048 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005446 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005336 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007921 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.008610 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011272 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.006518 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003864 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004375 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004375 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007001 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009446 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011068 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004581 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006554 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003160 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003740 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007921 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.008621 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003595 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003681 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003740 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004470 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003463 |
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002863 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003066 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003503 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004412 |
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.002915 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003066 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003503 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004412 |
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.002915 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003634 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006127 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.002983 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004381 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.002884 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003634 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006127 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.002983 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004659 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.002915 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003877 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003205 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004149 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | -0.003279 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004659 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.002915 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003877 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003205 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004149 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | -0.003279 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003155 |
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | -0.003010 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003652 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.003098 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003504 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004911 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003369 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004502 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004010 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005328 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003641 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (-) 16219 | -0.002887 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003295 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003304 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004202 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003913 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004418 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007264 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003504 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004911 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003369 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004502 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004010 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005328 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003641 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (-) 18349 | -0.002887 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003295 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003304 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004202 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004418 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007264 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003913 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006756 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003700 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004398 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003593 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008324 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003887 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003369 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004450 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003026 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004302 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.002886 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006756 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003700 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004398 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003593 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008324 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003887 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003369 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004450 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003026 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004302 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.002886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.002851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3230 %
Double Excitation Contribution (+/-): 0.0798 % / 99.5971 %
||T1||/||T2|| : 0.0569
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 | | -0.032864 |
| 3 7 | 1 1 | 129 | | 0.032864 |
| 6 2 | 1 1 | 57 | | 0.018504 |
| 7 3 | 1 1 | 72 | | -0.018504 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696343 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.696343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.011367
Printed all double excitations greater than 0.199677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4292 %
Double Excitation Contribution (+/-): 0.0782 % / 99.4926 %
||T1||/||T2|| : 0.0657
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 | | -0.033331 |
| 3 7 | 1 1 | 129 | | -0.033331 |
| 5 1 | 1 1 | 1 | | -0.014073 |
| 5 1 | 1 2 | 29 | | -0.028096 |
| 6 2 | 1 1 | 57 | | 0.018388 |
| 7 3 | 1 1 | 72 | | 0.018388 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.695924 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.013103
Printed all double excitations greater than 0.199570
*******************************************************************************
--------------------------
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 0.1446844504 3.9370641690
2 0.6395971223 17.4043230337
3 0.7059205391 19.2090750115
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.173302354534513
@@ 6 2 -198.678389682661589
@@ 6 3 -198.612066265821056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1943 %
Double Excitation Contribution : 16.8057 %
||T1||/||T2|| : 2.2249
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 | | 0.905214 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.373969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.182422
Printed all double excitations greater than 0.081990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6630 %
Double Excitation Contribution : 83.3370 %
||T1||/||T2|| : 0.4472
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 | | -0.134232 |
| 5 2 | 1 1 | 31 | | 0.366667 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.866568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.081641
Printed all double excitations greater than 0.182578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3546 %
Double Excitation Contribution : 6.6454 %
||T1||/||T2|| : 3.7481
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 | | 0.947809 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.059461 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.152488 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.057319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.193240
Printed all double excitations greater than 0.051557
*******************************************************************************
--------------------------
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 0.1280402577 3.4841526453
2 0.5631096395 15.3229927540
3 0.6879985246 18.7213921898
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.189946547281039
@@ 6 2 -198.754877165387683
@@ 6 3 -198.629988280293531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6183 %
Double Excitation Contribution (+/-): 0.1414 % / 3.2404 %
||T1||/||T2|| : 5.3451
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 | | 0.973375 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.158912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196589
Printed all double excitations greater than 0.036779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0501 %
Double Excitation Contribution (+/-): 2.1557 % / 64.7942 %
||T1||/||T2|| : 0.7026
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 | | -0.225079 |
| 1 6 | 4 1 | 85 | | -0.118143 |
| 5 2 | 1 1 | 31 | | 0.492449 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.765858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.114978
Printed all double excitations greater than 0.163646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8932 %
Double Excitation Contribution (+/-): 0.4809 % / 1.6259 %
||T1||/||T2|| : 6.8165
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 | | 0.957211 |
| 5 2 | 2 1 | 32 | | 0.213358 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.032063 |
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.075107 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.048574 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.033680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029030
*******************************************************************************
--------------------------
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 0.1446844504 3.9370641690
2 0.6395971223 17.4043230337
3 0.7059205391 19.2090750115
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.173302354534513
@@ 7 2 -198.678389682661589
@@ 7 3 -198.612066265821028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1943 %
Double Excitation Contribution : 16.8057 %
||T1||/||T2|| : 2.2249
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 | | 0.905214 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.373969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.182422
Printed all double excitations greater than 0.081990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6630 %
Double Excitation Contribution : 83.3370 %
||T1||/||T2|| : 0.4472
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 | | -0.134232 |
| 5 3 | 1 1 | 39 | | 0.366667 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.866568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.081641
Printed all double excitations greater than 0.182578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3546 %
Double Excitation Contribution : 6.6454 %
||T1||/||T2|| : 3.7481
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 | | 0.947809 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.059461 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.152488 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.057319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.193240
Printed all double excitations greater than 0.051557
*******************************************************************************
--------------------------
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 0.1280402577 3.4841526453
2 0.5631096395 15.3229927539
3 0.6879985246 18.7213921901
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.189946547281579
@@ 7 2 -198.754877165391491
@@ 7 3 -198.629988280283669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6183 %
Double Excitation Contribution (+/-): 0.1414 % / 3.2404 %
||T1||/||T2|| : 5.3451
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 | | 0.973375 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.158912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196589
Printed all double excitations greater than 0.036779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0501 %
Double Excitation Contribution (+/-): 2.1557 % / 64.7942 %
||T1||/||T2|| : 0.7026
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 | | -0.225079 |
| 1 7 | 4 1 | 93 | | -0.118143 |
| 5 3 | 1 1 | 39 | | 0.492449 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.765858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.114978
Printed all double excitations greater than 0.163646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8932 %
Double Excitation Contribution (+/-): 0.4809 % / 1.6259 %
||T1||/||T2|| : 6.8165
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 | | 0.957211 |
| 5 3 | 2 1 | 40 | | 0.213358 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.032063 |
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.075107 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.048574 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.033680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029030
*******************************************************************************
--------------------------
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 0.3375590433 9.1854488219
2 0.7945625889 21.6211478848
3 0.8053475337 21.9146211616
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.980427761591557
@@ 8 2 -198.523424216055247
@@ 8 3 -198.512639271250066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0806 %
Double Excitation Contribution : 99.9194 %
||T1||/||T2|| : 0.0284
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 | | -0.016335 |
| 3 6 | 1 1 | 55 | | 0.016335 |
| 6 3 | 1 1 | 32 | | 0.009401 |
| 7 2 | 1 1 | 17 | | -0.009401 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.697419 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.697419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.005679
Printed all double excitations greater than 0.199919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.3843 %
Double Excitation Contribution : 49.6157 %
||T1||/||T2|| : 1.0077
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 | | 0.493712 |
| 3 6 | 1 1 | 55 | | 0.493712 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.458438 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.458438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.141964
Printed all double excitations greater than 0.140877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2048 %
Double Excitation Contribution : 5.7952 %
||T1||/||T2|| : 4.0318
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 | | 0.678215 |
| 3 6 | 1 1 | 55 | | -0.678214 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.113386 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.113386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194118
Printed all double excitations greater than 0.048147
*******************************************************************************
--------------------------
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 0.3393460511 9.2340757765
2 0.7150079631 19.4563563984
3 0.7874354742 21.4272092286
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.978640753834611
@@ 8 2 -198.602978841784761
@@ 8 3 -198.530551330746334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3230 %
Double Excitation Contribution (+/-): 0.0797 % / 99.5973 %
||T1||/||T2|| : 0.0569
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 | | -0.032860 |
| 3 6 | 1 1 | 55 | | -0.032860 |
| 6 3 | 1 1 | 32 | | 0.018503 |
| 7 2 | 1 1 | 17 | | 0.018503 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.696343 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.696343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.011367
Printed all double excitations greater than 0.199677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4731 %
Double Excitation Contribution (+/-): 0.1112 % / 94.4157 %
||T1||/||T2|| : 0.2406
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 | | -0.153276 |
| 3 6 | 1 1 | 55 | | 0.153276 |
| 6 3 | 1 1 | 32 | | -0.055903 |
| 7 2 | 1 1 | 17 | | 0.055903 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.654352 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.654352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.046789
Printed all double excitations greater than 0.194450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1320 %
Double Excitation Contribution (+/-): 0.4400 % / 1.4280 %
||T1||/||T2|| : 7.2480
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 | | 0.685816 |
| 3 6 | 1 1 | 55 | | 0.685816 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.056836 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.056836 |
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.035803 |
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.035803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027335
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 : -199.3179868049319623
Iter. 1: Coupled cluster CC3 energy : -199.3469012229002431
Iter. 2: Coupled cluster CC3 energy : -199.3438843521077217
Iter. 3: Coupled cluster CC3 energy : -199.3469483899081069
Iter. 4: Coupled cluster CC3 energy : -199.3473036643325997
Iter. 5: Coupled cluster CC3 energy : -199.3472686574415036
Iter. 6: Coupled cluster CC3 energy : -199.3472950134505197
Iter. 7: Coupled cluster CC3 energy : -199.3472905258658727
Iter. 8: Coupled cluster CC3 energy : -199.3472813276084423
Iter. 9: Coupled cluster CC3 energy : -199.3472845196844787
Iter. 10: Coupled cluster CC3 energy : -199.3472831034158901
Iter. 11: Coupled cluster CC3 energy : -199.3472843028765737
Iter. 12: Coupled cluster CC3 energy : -199.3472843411229860
Iter. 13: Coupled cluster CC3 energy : -199.3472844364582954
Iter. 14: Coupled cluster CC3 energy : -199.3472842402851768
Iter. 15: Coupled cluster CC3 energy : -199.3472842900671651
Iter. 16: Coupled cluster CC3 energy : -199.3472843345359422
Iter. 17: Coupled cluster CC3 energy : -199.3472843499554301
Iter. 18: Coupled cluster CC3 energy : -199.3472843503073193
CC3 energy converged to within 0.10D-07 is -199.347284350307
Final 2-norm of the CC vector function: 3.17080824D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7184163839
Total RSTAR energy: -199.3179868049
Total CC3 energy: -199.3472843503
+--------------------------------------------+
! 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= 0.693025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1742390209 4.7412849427
2 0.1802606245 4.9051411107
3 0.5564003763 15.1404244142
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.173045329383484
@@ 1 2 -199.167023725825516
@@ 1 3 -198.790883974003464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0666 %
Double Excitation Contribution : 99.9334 %
||T1||/||T2|| : 0.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.010248 |
| 3 3 | 1 1 | 70 | | 0.010248 |
| 6 6 | 1 1 | 113 | | 0.012089 |
| 7 7 | 1 1 | 128 | | -0.012089 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.578824 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.578824 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.370862 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.370862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.005161
Printed all double excitations greater than 0.199933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1008 %
Double Excitation Contribution : 99.8992 %
||T1||/||T2|| : 0.0318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.010807 |
| 3 3 | 1 1 | 70 | | 0.010807 |
| 5 5 | 1 1 | 85 | | 0.016994 |
| 6 6 | 1 1 | 113 | | -0.012353 |
| 7 7 | 1 1 | 128 | | -0.012353 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.563407 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.563407 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.393023 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.393023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.006350
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4403 %
Double Excitation Contribution : 90.5597 %
||T1||/||T2|| : 0.3229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.103771 |
| 1 1 | 4 2 | 31 | | -0.087476 |
| 5 5 | 1 1 | 85 | | -0.261080 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.199810 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.199810 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.728927 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.321020 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.321020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.061450
Printed all double excitations greater than 0.190326
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.556400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178272 4.851036
2 0.184125 5.010290
3 0.562074 15.294798
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178110 4.846612
2 0.183970 5.006080
3 0.561850 15.288718
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178116 4.846782
2 0.183976 5.006243
3 0.561857 15.288919
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.785426895295330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0682 %
Double Excitation Contribution : 99.9318 %
||T1||/||T2|| : 0.0261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.010439 |
| 3 3 | 1 1 | 70 | | 0.010439 |
| 6 6 | 1 1 | 113 | | 0.012258 |
| 7 7 | 1 1 | 128 | | -0.012258 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.577414 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.577414 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.372785 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.372785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.005225
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1024 %
Double Excitation Contribution : 99.8976 %
||T1||/||T2|| : 0.0320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.010991 |
| 3 3 | 1 1 | 70 | | 0.010991 |
| 5 5 | 1 1 | 85 | | 0.016991 |
| 6 6 | 1 1 | 113 | | -0.012511 |
| 7 7 | 1 1 | 128 | | -0.012511 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.562555 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.562555 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.394029 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.394029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.006400
Printed all double excitations greater than 0.199898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7776 %
Double Excitation Contribution : 90.2224 %
||T1||/||T2|| : 0.3292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.106727 |
| 1 1 | 4 2 | 31 | | -0.089253 |
| 5 5 | 1 1 | 85 | | -0.265215 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.192580 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.192580 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.739655 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.309775 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.309775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.062538
Printed all double excitations greater than 0.189971
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= 0.183976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188076 5.117819
2 0.193575 5.267431
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= 0.193575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187842 5.111441
2 0.193349 5.261295
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= 0.193349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187847 5.111588
2 0.193354 5.261437
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.153930093040998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0723 %
Double Excitation Contribution : 99.9277 %
||T1||/||T2|| : 0.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.010889 |
| 3 3 | 1 1 | 70 | | 0.010889 |
| 6 6 | 1 1 | 113 | | 0.012665 |
| 7 7 | 1 1 | 128 | | -0.012665 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.574362 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.574362 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.376884 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.376884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.005378
Printed all double excitations greater than 0.199928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1066 %
Double Excitation Contribution : 99.8934 %
||T1||/||T2|| : 0.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.011431 |
| 3 3 | 1 1 | 70 | | 0.011431 |
| 5 5 | 1 1 | 85 | | 0.017039 |
| 6 6 | 1 1 | 113 | | -0.012895 |
| 7 7 | 1 1 | 128 | | -0.012895 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.560666 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.560666 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.396234 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.396234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.006529
Printed all double excitations greater than 0.199893
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187980 5.115207
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187977 5.115121
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.159307111079272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0724 %
Double Excitation Contribution : 99.9276 %
||T1||/||T2|| : 0.0269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.010897 |
| 3 3 | 1 1 | 70 | | 0.010897 |
| 6 6 | 1 1 | 113 | | 0.012674 |
| 7 7 | 1 1 | 128 | | -0.012674 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.574354 |
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.574354 |
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.376894 |
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.376894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.005381
Printed all double excitations greater than 0.199928
--------------------------
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= 0.842124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7972305489 21.6937467713
2 0.8063612301 21.9422052449
3 0.8180993438 22.2616155655
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.550053801359581
@@ 1 2 -198.540923120184289
@@ 1 3 -198.529185006529133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4801 %
Double Excitation Contribution (+/-): 3.6749 % / 7.8450 %
||T1||/||T2|| : 2.7714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.418684 |
| 3 3 | 1 1 | 70 | | 0.418684 |
| 5 5 | 1 1 | 85 | | 0.624949 |
| 6 6 | 1 1 | 113 | | 0.229404 |
| 7 7 | 1 1 | 128 | | 0.229404 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.125653 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.093375 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.125653 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.093375 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.077500 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.112852 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.112852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.188128
Printed all double excitations greater than 0.067882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3065 %
Double Excitation Contribution (+/-): 7.2371 % / 20.4563 %
||T1||/||T2|| : 1.6158
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 | | 0.193480 |
| 2 2 | 1 1 | 55 | | 0.508290 |
| 3 3 | 1 1 | 70 | | 0.508290 |
| 6 6 | 1 1 | 113 | | 0.274243 |
| 7 7 | 1 1 | 128 | | 0.274243 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.178613 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.207529 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.178613 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.207529 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.204199 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.204199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.170066
Printed all double excitations greater than 0.105249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7825 %
Double Excitation Contribution (+/-): 2.1958 % / 6.0217 %
||T1||/||T2|| : 3.3420
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 | | 0.685987 |
| 2 2 | 1 1 | 55 | | 0.204252 |
| 3 3 | 1 1 | 70 | | 0.204252 |
| 5 5 | 1 1 | 85 | | -0.561223 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.094413 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.073040 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.094413 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.073040 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.088976 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.069321 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.106876 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.106876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.191606
Printed all double excitations greater than 0.057332
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= 0.818099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.797478 21.700486
2 0.806839 21.955203
3 0.818350 22.268435
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= 0.818350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.797477 21.700444
2 0.806835 21.955088
3 0.818348 22.268380
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.528936432783695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5261 %
Double Excitation Contribution (+/-): 3.3028 % / 7.1711 %
||T1||/||T2|| : 2.9236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.426640 |
| 3 3 | 1 1 | 70 | | 0.426640 |
| 5 5 | 1 1 | 85 | | 0.619747 |
| 6 6 | 1 1 | 113 | | 0.233739 |
| 7 7 | 1 1 | 128 | | 0.233739 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.118331 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.086087 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.118331 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.086087 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.076709 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.105078 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.105078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.189236
Printed all double excitations greater than 0.064727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7167 %
Double Excitation Contribution (+/-): 7.4551 % / 20.8282 %
||T1||/||T2|| : 1.5924
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 | | 0.215590 |
| 2 2 | 1 1 | 55 | | 0.500958 |
| 3 3 | 1 1 | 70 | | 0.500958 |
| 6 6 | 1 1 | 113 | | 0.269992 |
| 7 7 | 1 1 | 128 | | 0.269992 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.181419 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.209608 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.181419 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.209608 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.206393 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.206393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.169371
Printed all double excitations greater than 0.106364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2251 %
Double Excitation Contribution (+/-): 2.3728 % / 6.4021 %
||T1||/||T2|| : 3.2243
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 | | 0.686751 |
| 2 2 | 1 1 | 55 | | 0.199417 |
| 3 3 | 1 1 | 70 | | 0.199417 |
| 5 5 | 1 1 | 85 | | -0.559917 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.098916 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.077924 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.098916 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.077924 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.088759 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.069371 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.111834 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.111834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.191024
Printed all double excitations greater than 0.059245
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= 0.806835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.797589 21.703496
2 0.807064 21.961326
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= 0.807064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.797588 21.703472
2 0.807062 21.961261
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.540222841833298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9705 %
Double Excitation Contribution (+/-): 3.1385 % / 6.8910 %
||T1||/||T2|| : 2.9951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.430113 |
| 3 3 | 1 1 | 70 | | 0.430113 |
| 5 5 | 1 1 | 85 | | 0.617267 |
| 6 6 | 1 1 | 113 | | 0.235676 |
| 7 7 | 1 1 | 128 | | 0.235676 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.114959 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.082919 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.114959 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.082919 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.076354 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.064600 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.064600 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.101708 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.101708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.189706
Printed all double excitations greater than 0.063339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5182 %
Double Excitation Contribution (+/-): 7.5426 % / 20.9392 %
||T1||/||T2|| : 1.5846
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 | | 0.225873 |
| 2 2 | 1 1 | 55 | | 0.497216 |
| 3 3 | 1 1 | 70 | | 0.497216 |
| 6 6 | 1 1 | 113 | | 0.267756 |
| 7 7 | 1 1 | 128 | | 0.267756 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.182542 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.210157 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.182542 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.210157 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.207050 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.207050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.169137
Printed all double excitations greater than 0.106737
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.797588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.797671 21.705727
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.549613526119089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3296 %
Double Excitation Contribution (+/-): 3.0063 % / 6.6641 %
||T1||/||T2|| : 3.0563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.432794 |
| 3 3 | 1 1 | 70 | | 0.432794 |
| 5 5 | 1 1 | 85 | | 0.615425 |
| 6 6 | 1 1 | 113 | | 0.237096 |
| 7 7 | 1 1 | 128 | | 0.237096 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.112168 |
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.080238 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.112168 |
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.080238 |
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.076111 |
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.064760 |
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.064760 |
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.098830 |
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.098830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.190084
Printed all double excitations greater than 0.062195
*******************************************************************************
--------------------------
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= 0.764874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0803930709 2.1876067399
2 0.5520445744 15.0218970159
3 0.7616305090 20.7250204065
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.266891279414409
@@ 2 2 -198.795239775876752
@@ 2 3 -198.585653841303298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5542 %
Double Excitation Contribution : 17.4458 %
||T1||/||T2|| : 2.1753
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 | | 0.901355 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.381089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.181719
Printed all double excitations greater than 0.083536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2756 %
Double Excitation Contribution : 86.7244 %
||T1||/||T2|| : 0.3913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.082730 |
| 5 6 | 1 1 | 81 | | 0.343501 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.890105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.072871
Printed all double excitations greater than 0.186252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2677 %
Double Excitation Contribution : 9.7323 %
||T1||/||T2|| : 3.0455
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 | | 0.739866 |
| 5 6 | 2 1 | 82 | | 0.588934 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.104396 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.070224 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.162682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062393
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= 0.761631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080410 2.188060
2 0.552158 15.024983
3 0.761633 20.725101
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.585650882642284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5597 %
Double Excitation Contribution : 17.4403 %
||T1||/||T2|| : 2.1757
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 | | 0.901385 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.381018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.181725
Printed all double excitations greater than 0.083523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2736 %
Double Excitation Contribution : 86.7264 %
||T1||/||T2|| : 0.3912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.082750 |
| 5 6 | 1 1 | 81 | | 0.343464 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.890106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.072866
Printed all double excitations greater than 0.186254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2710 %
Double Excitation Contribution : 9.7290 %
||T1||/||T2|| : 3.0461
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 | | 0.739886 |
| 5 6 | 2 1 | 82 | | 0.588939 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.104385 |
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.070217 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.162647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190022
Printed all double excitations greater than 0.062383
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= 0.552158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081468 2.216865
2 0.559082 15.213409
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= 0.559082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081434 2.215924
2 0.558868 15.207574
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= 0.558868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081435 2.215951
2 0.558875 15.207760
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.788409449559396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8921 %
Double Excitation Contribution : 17.1079 %
||T1||/||T2|| : 2.2012
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 | | 0.903227 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.376900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.182090
Printed all double excitations greater than 0.082723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1758 %
Double Excitation Contribution : 86.8242 %
||T1||/||T2|| : 0.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.084409 |
| 5 6 | 1 1 | 81 | | 0.341226 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.889967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.072597
Printed all double excitations greater than 0.186359
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083565 2.273909
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083556 2.273684
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.263728000590504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5212 %
Double Excitation Contribution : 16.4788 %
||T1||/||T2|| : 2.2513
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 | | 0.906697 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.368978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.182780
Printed all double excitations greater than 0.081188
*******************************************************************************
--------------------------
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= 0.732480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0531885647 1.4473344684
2 0.4809917670 13.0884517749
3 0.7273827616 19.7930917933
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.294095785651905
@@ 2 2 -198.866292583262151
@@ 2 3 -198.619901588720126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3700 %
Double Excitation Contribution (+/-): 0.1802 % / 3.4498 %
||T1||/||T2|| : 5.1525
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 | | 0.971499 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.161082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7734 %
Double Excitation Contribution (+/-): 3.1619 % / 71.0646 %
||T1||/||T2|| : 0.5893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.143871 |
| 5 6 | 1 1 | 81 | | 0.463185 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.811910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.101535
Printed all double excitations greater than 0.172310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3745 %
Double Excitation Contribution (+/-): 0.4279 % / 3.1976 %
||T1||/||T2|| : 5.1558
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 | | -0.753420 |
| 5 6 | 2 1 | 82 | | -0.614481 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.099574 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.058225 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.072353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196341
Printed all double excitations greater than 0.038082
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= 0.727383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053204 1.447749
2 0.481181 13.093599
3 0.727386 19.793188
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.619898050167762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3718 %
Double Excitation Contribution (+/-): 0.1803 % / 3.4480 %
||T1||/||T2|| : 5.1538
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 | | 0.971509 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.161026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196338
Printed all double excitations greater than 0.038096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7706 %
Double Excitation Contribution (+/-): 3.1624 % / 71.0670 %
||T1||/||T2|| : 0.5892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.143928 |
| 5 6 | 1 1 | 81 | | 0.463124 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.811910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.101529
Printed all double excitations greater than 0.172313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3762 %
Double Excitation Contribution (+/-): 0.4277 % / 3.1961 %
||T1||/||T2|| : 5.1571
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 | | -0.753440 |
| 5 6 | 2 1 | 82 | | -0.614474 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.099553 |
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.058214 |
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.072324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196343
Printed all double excitations greater than 0.038073
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= 0.481181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054127 1.472866
2 0.489627 13.323429
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= 0.489627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054105 1.472281
2 0.489356 13.316062
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= 0.489356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054106 1.472292
2 0.489365 13.316287
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.857919788634462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4585 %
Double Excitation Contribution (+/-): 0.1794 % / 3.3621 %
||T1||/||T2|| : 5.2188
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 | | 0.971983 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.158676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196427
Printed all double excitations greater than 0.037638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7078 %
Double Excitation Contribution (+/-): 3.1708 % / 71.1214 %
||T1||/||T2|| : 0.5882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 32 | | -0.147704 |
| 1 2 | 4 1 | 34 | | -0.101722 |
| 5 6 | 1 1 | 81 | | 0.460420 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.811396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.101406
Printed all double excitations greater than 0.172386
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.054106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055552 1.511642
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.055552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055551 1.511627
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.291733094334774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5832 %
Double Excitation Contribution (+/-): 0.1784 % / 3.2384 %
||T1||/||T2|| : 5.3167
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 | | 0.972662 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.155198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036969
*******************************************************************************
--------------------------
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= 0.764874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0803930709 2.1876067399
2 0.5520445744 15.0218970159
3 0.7616305090 20.7250204065
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.266891279414409
@@ 3 2 -198.795239775876780
@@ 3 3 -198.585653841303298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5542 %
Double Excitation Contribution : 17.4458 %
||T1||/||T2|| : 2.1753
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 | | 0.901355 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.381089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.181719
Printed all double excitations greater than 0.083536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2756 %
Double Excitation Contribution : 86.7244 %
||T1||/||T2|| : 0.3913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.082730 |
| 5 7 | 1 1 | 89 | | 0.343501 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.890105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.072871
Printed all double excitations greater than 0.186252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2677 %
Double Excitation Contribution : 9.7323 %
||T1||/||T2|| : 3.0455
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 | | 0.739866 |
| 5 7 | 2 1 | 90 | | 0.588934 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.104396 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.070224 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.162682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062393
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= 0.761631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080410 2.188060
2 0.552158 15.024983
3 0.761633 20.725101
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.585650882642284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5597 %
Double Excitation Contribution : 17.4403 %
||T1||/||T2|| : 2.1757
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 | | 0.901385 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.381018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.181725
Printed all double excitations greater than 0.083523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2736 %
Double Excitation Contribution : 86.7264 %
||T1||/||T2|| : 0.3912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.082750 |
| 5 7 | 1 1 | 89 | | 0.343464 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.890106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.072866
Printed all double excitations greater than 0.186254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2710 %
Double Excitation Contribution : 9.7290 %
||T1||/||T2|| : 3.0461
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 | | 0.739886 |
| 5 7 | 2 1 | 90 | | 0.588939 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.104385 |
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.070217 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.162647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190022
Printed all double excitations greater than 0.062383
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= 0.552158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081468 2.216865
2 0.559082 15.213409
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= 0.559082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081434 2.215924
2 0.558868 15.207574
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= 0.558868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081435 2.215951
2 0.558875 15.207760
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.788409449559396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8921 %
Double Excitation Contribution : 17.1079 %
||T1||/||T2|| : 2.2012
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 | | 0.903227 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.376900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.182090
Printed all double excitations greater than 0.082723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1758 %
Double Excitation Contribution : 86.8242 %
||T1||/||T2|| : 0.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.084409 |
| 5 7 | 1 1 | 89 | | 0.341226 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.889967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.072597
Printed all double excitations greater than 0.186359
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083565 2.273909
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083556 2.273684
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.263728000590476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5212 %
Double Excitation Contribution : 16.4788 %
||T1||/||T2|| : 2.2513
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 | | 0.906697 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.368978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.182780
Printed all double excitations greater than 0.081188
*******************************************************************************
--------------------------
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= 0.732480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0531885647 1.4473344684
2 0.4809917670 13.0884517749
3 0.7273827616 19.7930917933
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.294095785651905
@@ 3 2 -198.866292583262180
@@ 3 3 -198.619901588720126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3700 %
Double Excitation Contribution (+/-): 0.1802 % / 3.4498 %
||T1||/||T2|| : 5.1525
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 | | 0.971499 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.161082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7734 %
Double Excitation Contribution (+/-): 3.1619 % / 71.0646 %
||T1||/||T2|| : 0.5893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.143871 |
| 5 7 | 1 1 | 89 | | 0.463185 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.811910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.101535
Printed all double excitations greater than 0.172310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3745 %
Double Excitation Contribution (+/-): 0.4279 % / 3.1976 %
||T1||/||T2|| : 5.1558
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 | | -0.753420 |
| 5 7 | 2 1 | 90 | | -0.614481 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.099574 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.058225 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.072353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196341
Printed all double excitations greater than 0.038082
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= 0.727383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053204 1.447749
2 0.481181 13.093599
3 0.727386 19.793188
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.619898050167762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3718 %
Double Excitation Contribution (+/-): 0.1803 % / 3.4480 %
||T1||/||T2|| : 5.1538
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 | | 0.971509 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.161026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196338
Printed all double excitations greater than 0.038096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7706 %
Double Excitation Contribution (+/-): 3.1624 % / 71.0670 %
||T1||/||T2|| : 0.5892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.143928 |
| 5 7 | 1 1 | 89 | | 0.463124 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.811910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.101529
Printed all double excitations greater than 0.172313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3762 %
Double Excitation Contribution (+/-): 0.4277 % / 3.1961 %
||T1||/||T2|| : 5.1571
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 | | -0.753440 |
| 5 7 | 2 1 | 90 | | -0.614474 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.099553 |
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.058214 |
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.072324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196343
Printed all double excitations greater than 0.038073
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= 0.481181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054127 1.472866
2 0.489627 13.323429
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= 0.489627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054105 1.472281
2 0.489356 13.316062
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= 0.489356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054106 1.472292
2 0.489365 13.316287
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.857919788634490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4585 %
Double Excitation Contribution (+/-): 0.1794 % / 3.3621 %
||T1||/||T2|| : 5.2188
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 | | 0.971983 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.158676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196427
Printed all double excitations greater than 0.037638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.7078 %
Double Excitation Contribution (+/-): 3.1708 % / 71.1214 %
||T1||/||T2|| : 0.5882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.147704 |
| 1 3 | 4 1 | 42 | | -0.101722 |
| 5 7 | 1 1 | 89 | | 0.460420 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.811396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.101406
Printed all double excitations greater than 0.172386
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.054106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055552 1.511642
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.055552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055551 1.511627
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.291733094334745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5832 %
Double Excitation Contribution (+/-): 0.1784 % / 3.2384 %
||T1||/||T2|| : 5.3167
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 | | 0.972662 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.155198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036969
*******************************************************************************
--------------------------
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= 0.865399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1687401170 4.5916521566
2 0.5481482550 14.9158727698
3 0.8183977321 22.2697351235
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.178544233261050
@@ 4 2 -198.799136095344664
@@ 4 3 -198.528886618252727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0330 %
Double Excitation Contribution : 99.9670 %
||T1||/||T2|| : 0.0182
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 | | -0.007147 |
| 3 2 | 1 1 | 17 | | -0.007147 |
| 6 7 | 1 1 | 70 | | 0.008477 |
| 7 6 | 1 1 | 55 | | 0.008477 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.832789 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.527283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.003631
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0967 %
Double Excitation Contribution : 99.9033 %
||T1||/||T2|| : 0.0311
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 | | -0.018127 |
| 3 2 | 1 1 | 17 | | -0.018127 |
| 6 7 | 1 1 | 70 | | -0.009180 |
| 7 6 | 1 1 | 55 | | -0.009180 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.521830 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.825564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.006218
Printed all double excitations greater than 0.199903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2044 %
Double Excitation Contribution : 99.7956 %
||T1||/||T2|| : 0.0453
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 | | -0.026607 |
| 3 2 | 1 1 | 17 | | 0.026607 |
| 6 7 | 1 1 | 70 | | -0.016985 |
| 7 6 | 1 1 | 55 | | 0.016985 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | -0.471225 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | 0.471225 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | -0.493414 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | 0.493414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.009043
Printed all double excitations greater than 0.199795
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.818398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170289 4.633808
2 0.552170 15.025307
3 0.820035 22.314278
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.820035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170236 4.632357
2 0.552032 15.021563
3 0.819979 22.312751
Converged root to diff. 0.000056 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.527305820821397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0333 %
Double Excitation Contribution : 99.9667 %
||T1||/||T2|| : 0.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.007203 |
| 3 2 | 1 1 | 17 | | -0.007203 |
| 6 7 | 1 1 | 70 | | 0.008535 |
| 7 6 | 1 1 | 55 | | 0.008535 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.831944 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.528533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.003651
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1007 %
Double Excitation Contribution : 99.8993 %
||T1||/||T2|| : 0.0317
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 | | -0.018517 |
| 3 2 | 1 1 | 17 | | -0.018517 |
| 6 7 | 1 1 | 70 | | -0.009443 |
| 7 6 | 1 1 | 55 | | -0.009443 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.522716 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.824469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.006346
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2228 %
Double Excitation Contribution : 99.7772 %
||T1||/||T2|| : 0.0473
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 | | -0.027897 |
| 3 2 | 1 1 | 17 | | 0.027897 |
| 6 7 | 1 1 | 70 | | -0.017594 |
| 7 6 | 1 1 | 55 | | 0.017594 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | -0.471462 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | 0.471462 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | -0.493011 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | 0.493011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.009441
Printed all double excitations greater than 0.199777
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= 0.552032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178396 4.854404
2 0.572327 15.573801
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= 0.572327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177815 4.838592
2 0.570929 15.535765
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= 0.570929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177855 4.839687
2 0.571026 15.538417
Converged root to diff. -0.000097 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.776258006896143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0350 %
Double Excitation Contribution : 99.9650 %
||T1||/||T2|| : 0.0187
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 | | -0.007480 |
| 3 2 | 1 1 | 17 | | -0.007480 |
| 6 7 | 1 1 | 70 | | 0.008774 |
| 7 6 | 1 1 | 55 | | 0.008774 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.828024 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.534255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.003742
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1228 %
Double Excitation Contribution : 99.8772 %
||T1||/||T2|| : 0.0351
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 | | -0.020542 |
| 3 2 | 1 1 | 17 | | -0.020542 |
| 6 7 | 1 1 | 70 | | -0.010767 |
| 7 6 | 1 1 | 55 | | -0.010767 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.526676 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.819336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.007008
Printed all double excitations greater than 0.199877
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188223 5.121819
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187971 5.114960
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187977 5.115127
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.159306892431601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0372 %
Double Excitation Contribution : 99.9628 %
||T1||/||T2|| : 0.0193
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 | | -0.007811 |
| 3 2 | 1 1 | 17 | | -0.007811 |
| 6 7 | 1 1 | 70 | | 0.009084 |
| 7 6 | 1 1 | 55 | | 0.009084 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.823634 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.540557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.003857
Printed all double excitations greater than 0.199963
*******************************************************************************
--------------------------
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= 0.842126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1600961553 4.3564379920
2 0.4668275469 12.7030237372
3 0.8054466706 21.9173188151
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.187188195022827
@@ 4 2 -198.880456803455360
@@ 4 3 -198.541837679677656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1249 %
Double Excitation Contribution (+/-): 0.0826 % / 99.7925 %
||T1||/||T2|| : 0.0354
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 | | -0.012852 |
| 3 2 | 1 1 | 17 | | 0.012852 |
| 6 7 | 1 1 | 70 | | 0.017071 |
| 6 7 | 5 1 | 74 | | -0.007423 |
| 7 6 | 1 1 | 55 | | -0.017071 |
| 7 6 | 5 1 | 59 | | 0.007423 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.868650 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.463567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.007068
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2680 %
Double Excitation Contribution (+/-): 0.0919 % / 99.6401 %
||T1||/||T2|| : 0.0518
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 | | -0.030619 |
| 3 2 | 1 1 | 17 | | 0.030619 |
| 6 7 | 1 1 | 70 | | -0.012422 |
| 7 6 | 1 1 | 55 | | 0.012422 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.458089 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.862223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.010353
Printed all double excitations greater than 0.199732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0621 %
Double Excitation Contribution (+/-): 31.3139 % / 68.6240 %
||T1||/||T2|| : 0.0249
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 | | -0.015847 |
| 7 6 | 1 1 | 55 | | -0.015844 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.384754 |
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.379799 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.384755 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.379742 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.404143 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.404204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.004984
Printed all double excitations greater than 0.199938
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.805447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161410 4.392200
2 0.469980 12.788806
3 0.806735 21.952370
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.806735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161365 4.390961
2 0.469871 12.785848
3 0.806690 21.951154
Converged root to diff. 0.000045 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.540594274376048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1260 %
Double Excitation Contribution (+/-): 0.0825 % / 99.7915 %
||T1||/||T2|| : 0.0355
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 | | -0.012937 |
| 3 2 | 1 1 | 17 | | 0.012937 |
| 6 7 | 1 1 | 70 | | 0.017167 |
| 6 7 | 5 1 | 74 | | -0.007419 |
| 7 6 | 1 1 | 55 | | -0.017167 |
| 7 6 | 5 1 | 59 | | 0.007419 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.867610 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.465414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.007100
Printed all double excitations greater than 0.199874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2757 %
Double Excitation Contribution (+/-): 0.0920 % / 99.6323 %
||T1||/||T2|| : 0.0526
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 | | -0.031073 |
| 3 2 | 1 1 | 17 | | 0.031073 |
| 6 7 | 1 1 | 70 | | -0.012750 |
| 7 6 | 1 1 | 55 | | 0.012750 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.459643 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.860977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.010501
Printed all double excitations greater than 0.199724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0643 %
Double Excitation Contribution (+/-): 31.2500 % / 68.6858 %
||T1||/||T2|| : 0.0254
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 | | -0.016190 |
| 7 6 | 1 1 | 55 | | -0.016187 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.384325 |
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.380133 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.384326 |
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.380068 |
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.404227 |
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.404297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.005071
Printed all double excitations greater than 0.199936
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= 0.469871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172231 4.686637
2 0.495022 13.470223
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= 0.495022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171486 4.666364
2 0.493350 13.424736
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= 0.493350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171535 4.667718
2 0.493462 13.427785
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= 0.493462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171532 4.667628
2 0.493455 13.427581
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.853829812057455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1343 %
Double Excitation Contribution (+/-): 0.0813 % / 99.7844 %
||T1||/||T2|| : 0.0367
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 | | -0.013585 |
| 3 2 | 1 1 | 17 | | 0.013585 |
| 6 7 | 1 1 | 70 | | 0.017825 |
| 6 7 | 5 1 | 74 | | -0.007388 |
| 7 6 | 1 1 | 55 | | -0.017825 |
| 7 6 | 5 1 | 59 | | 0.007388 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.860078 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.478527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.007330
Printed all double excitations greater than 0.199866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3425 %
Double Excitation Contribution (+/-): 0.0918 % / 99.5656 %
||T1||/||T2|| : 0.0586
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 | | -0.034750 |
| 3 2 | 1 1 | 17 | | 0.034750 |
| 6 7 | 1 1 | 70 | | -0.015341 |
| 7 6 | 1 1 | 55 | | 0.015341 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.470505 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.851813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.011705
Printed all double excitations greater than 0.199657
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180420 4.909480
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180192 4.903282
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180198 4.903441
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.167086195289556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1413 %
Double Excitation Contribution (+/-): 0.0805 % / 99.7782 %
||T1||/||T2|| : 0.0376
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 | | -0.014106 |
| 3 2 | 1 1 | 17 | | 0.014106 |
| 6 7 | 1 1 | 70 | | 0.018354 |
| 7 6 | 1 1 | 55 | | -0.018354 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.854626 |
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.487725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.007518
Printed all double excitations greater than 0.199859
*******************************************************************************
--------------------------
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= 0.809161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4396853321 11.9644465041
2 0.5334363677 14.5155419543
3 0.6099950293 16.5988091096
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.907599018176541
@@ 5 2 -198.813847982560532
@@ 5 3 -198.737289320965488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8672 %
Double Excitation Contribution : 11.1328 %
||T1||/||T2|| : 2.8253
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 | | 0.896830 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.099220 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.183977 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.183977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.188539
Printed all double excitations greater than 0.066732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1011 %
Double Excitation Contribution : 99.8989 %
||T1||/||T2|| : 0.0318
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 | | -0.017963 |
| 3 7 | 1 1 | 129 | | 0.017963 |
| 6 2 | 1 1 | 57 | | -0.010456 |
| 7 3 | 1 1 | 72 | | 0.010456 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.689699 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.689699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.006359
Printed all double excitations greater than 0.199899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6545 %
Double Excitation Contribution : 92.3455 %
||T1||/||T2|| : 0.2879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.133685 |
| 5 1 | 1 2 | 29 | | 0.233702 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.649807 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.649807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.055334
Printed all double excitations greater than 0.192193
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= 0.609995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443938 12.080163
2 0.549287 14.946855
3 0.623346 16.962100
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= 0.623346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443679 12.073123
2 0.548299 14.919981
3 0.622512 16.939412
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= 0.622512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443694 12.073529
2 0.548362 14.921677
3 0.622565 16.940845
Converged root to diff. -0.000053 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.724719739584771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4328 %
Double Excitation Contribution : 10.5672 %
||T1||/||T2|| : 2.9092
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 | | 0.897502 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.101046 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.175103 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.175103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.189138
Printed all double excitations greater than 0.065015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1203 %
Double Excitation Contribution : 99.8797 %
||T1||/||T2|| : 0.0347
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 | | -0.019933 |
| 3 7 | 1 1 | 129 | | 0.019933 |
| 6 2 | 1 1 | 57 | | -0.011266 |
| 7 3 | 1 1 | 72 | | 0.011266 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.688470 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.688470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.006936
Printed all double excitations greater than 0.199880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0109 %
Double Excitation Contribution : 92.9891 %
||T1||/||T2|| : 0.2746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.137084 |
| 5 1 | 1 2 | 29 | | 0.218150 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.651212 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.651212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.052956
Printed all double excitations greater than 0.192862
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= 0.548362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.445095 12.111662
2 0.553722 15.067539
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= 0.553722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444997 12.108990
2 0.553344 15.057265
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= 0.553344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.445004 12.109162
2 0.553371 15.057994
Converged root to diff. -0.000027 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.793913226099136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6082 %
Double Excitation Contribution : 10.3918 %
||T1||/||T2|| : 2.9365
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 | | 0.897659 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.101621 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.172258 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.172258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.189323
Printed all double excitations greater than 0.064473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1273 %
Double Excitation Contribution : 99.8727 %
||T1||/||T2|| : 0.0357
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 | | -0.020609 |
| 3 7 | 1 1 | 129 | | 0.020609 |
| 6 2 | 1 1 | 57 | | -0.011546 |
| 7 3 | 1 1 | 72 | | 0.011546 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.688050 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.688050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.007136
Printed all double excitations greater than 0.199873
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.445004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446895 12.160639
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.446895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446866 12.159855
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.900417871857627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8460 %
Double Excitation Contribution : 10.1540 %
||T1||/||T2|| : 2.9746
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 | | 0.897778 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.102388 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.168308 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.168308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.189574
Printed all double excitations greater than 0.063731
*******************************************************************************
--------------------------
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= 0.340618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1188289951 3.2335014410
2 0.2007987124 5.4640109113
3 0.2023597104 5.5064878277
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.228455355205682
@@ 5 2 -199.146485637934092
@@ 5 3 -199.144924639931020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4157 %
Double Excitation Contribution (+/-): 0.1155 % / 0.4687 %
||T1||/||T2|| : 13.0444
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 | | 0.984677 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003164 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009061 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009370 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008966 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009327 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004286 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005622 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005469 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008359 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009517 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011558 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.006891 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003912 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004886 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004886 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007451 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010252 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011616 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004769 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006786 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003228 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003708 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008359 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.009225 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003917 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003914 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003708 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004767 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003686 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003531 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003887 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004885 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003531 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003887 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004885 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003754 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006467 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003058 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004293 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003081 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003754 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006467 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003058 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004708 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003117 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003939 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003237 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004048 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | -0.003253 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004708 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003117 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003939 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003237 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004048 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | -0.003253 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003165 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003553 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.003100 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003820 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005111 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003500 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004503 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004099 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005262 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003834 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003333 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003369 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004238 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.004040 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004752 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007839 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003820 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005111 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003500 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004503 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004099 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005262 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003834 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003333 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003369 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004238 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004752 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007839 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.004040 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007730 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003888 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004815 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003806 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009578 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003956 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003748 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013226 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004213 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003359 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004611 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007730 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003888 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004815 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003806 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009578 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003956 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003748 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013226 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004213 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003359 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.003057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1673 %
Double Excitation Contribution (+/-): 0.0770 % / 99.7557 %
||T1||/||T2|| : 0.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 114 | | -0.021796 |
| 3 7 | 1 1 | 129 | | 0.021796 |
| 6 2 | 1 1 | 57 | | 0.013930 |
| 7 3 | 1 1 | 72 | | -0.013930 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696411 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.696411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.008180
Printed all double excitations greater than 0.199833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7067 %
Double Excitation Contribution (+/-): 0.0758 % / 99.2175 %
||T1||/||T2|| : 0.0844
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 | | -0.021219 |
| 3 7 | 1 1 | 129 | | -0.021219 |
| 5 1 | 1 2 | 29 | | -0.072330 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.694489 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.694489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.016814
Printed all double excitations greater than 0.199292
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= 0.202360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119025 3.238846
2 0.204054 5.552594
3 0.205602 5.594711
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= 0.205602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119022 3.238752
2 0.203980 5.550577
3 0.205528 5.592702
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.141756327860833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4195 %
Double Excitation Contribution (+/-): 0.1153 % / 0.4652 %
||T1||/||T2|| : 13.0870
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 | | 0.984686 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003163 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009040 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009347 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008954 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009318 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004280 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005619 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005467 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008352 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009492 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011544 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.006879 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003913 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004870 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004870 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007442 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010231 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011605 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004766 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006782 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003227 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003712 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008352 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.009197 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003906 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003908 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003712 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004759 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003682 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003510 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003874 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004870 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003510 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003874 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004870 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003754 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006457 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003055 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004296 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003076 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003754 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006457 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003055 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004711 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003107 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003939 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003234 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004054 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | -0.003254 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004711 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003107 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003939 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003234 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004054 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | -0.003254 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003167 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003558 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.003102 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003804 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005106 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003494 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004510 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004094 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005269 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003829 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003333 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003368 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004238 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.004036 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004745 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007823 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003804 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005106 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003494 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004510 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004094 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005269 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003829 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003333 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003368 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004238 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004745 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007823 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.004036 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007706 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003885 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004803 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003800 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009547 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003956 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003737 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012742 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004144 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003343 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004605 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007706 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003885 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004803 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003800 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009547 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003956 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003737 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012742 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004144 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003343 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.003048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1710 %
Double Excitation Contribution (+/-): 0.0767 % / 99.7523 %
||T1||/||T2|| : 0.0414
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 | | -0.022117 |
| 3 7 | 1 1 | 129 | | 0.022117 |
| 6 2 | 1 1 | 57 | | 0.014073 |
| 7 3 | 1 1 | 72 | | -0.014073 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696361 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.696361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.008271
Printed all double excitations greater than 0.199829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6769 %
Double Excitation Contribution (+/-): 0.0754 % / 99.2477 %
||T1||/||T2|| : 0.0826
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 | | -0.021570 |
| 3 7 | 1 1 | 129 | | -0.021570 |
| 5 1 | 1 2 | 29 | | -0.070000 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.694557 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.694557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.016455
Printed all double excitations greater than 0.199322
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= 0.203980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119024 3.238798
2 0.204017 5.551586
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.143267309464363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4195 %
Double Excitation Contribution (+/-): 0.1153 % / 0.4652 %
||T1||/||T2|| : 13.0870
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 | | 0.984686 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003163 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009040 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009347 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008954 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009318 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004280 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005619 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005467 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008352 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009492 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011544 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.006879 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003913 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004870 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004870 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007442 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010231 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011605 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004766 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006782 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003227 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003712 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008352 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.009197 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003906 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003908 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003712 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004759 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003682 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003510 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003874 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004870 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003510 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003874 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004870 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003754 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006457 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003055 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004296 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003076 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003754 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006457 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003055 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004711 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003107 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003939 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003234 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004054 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | -0.003254 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004711 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003107 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003939 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003234 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004054 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | -0.003254 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003167 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003558 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.003102 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003804 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005106 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003494 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004510 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004094 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005269 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003829 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003333 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003368 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004238 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.004036 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004745 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007823 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003804 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005106 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003494 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004510 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004094 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005269 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003829 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003333 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003368 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004238 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004745 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007823 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.004036 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007706 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003885 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004803 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003800 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009547 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003956 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003737 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012742 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004144 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003343 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004605 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007706 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003885 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004803 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003800 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009547 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003956 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003737 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012742 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004144 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003343 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.003048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1710 %
Double Excitation Contribution (+/-): 0.0767 % / 99.7523 %
||T1||/||T2|| : 0.0414
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 | | -0.022117 |
| 3 7 | 1 1 | 129 | | 0.022117 |
| 6 2 | 1 1 | 57 | | 0.014073 |
| 7 3 | 1 1 | 72 | | -0.014073 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696361 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.696361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.008271
Printed all double excitations greater than 0.199829
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119138 3.241901
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119138 3.241898
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.228146775085492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4206 %
Double Excitation Contribution (+/-): 0.1152 % / 0.4642 %
||T1||/||T2|| : 13.0993
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 | | 0.984684 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003163 |
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009025 |
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009333 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008947 |
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009312 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004277 |
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005617 |
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005466 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008345 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009478 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011535 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.006871 |
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003913 |
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004861 |
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004861 |
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007434 |
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010218 |
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011598 |
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004764 |
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006779 |
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.003226 |
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003712 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008345 |
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.009178 |
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003899 |
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003904 |
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003712 |
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004753 |
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003679 |
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003498 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003866 |
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004861 |
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003498 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003866 |
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004861 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003752 |
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006455 |
| 2 1 6 1 | 4 1 1 1 | 117 1 | (-) 117 | 0.003055 |
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004298 |
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003073 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003752 |
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006455 |
| 3 1 7 1 | 4 1 1 1 | 132 1 | (-) 132 | 0.003055 |
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004710 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003102 |
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003939 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003233 |
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004057 |
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | -0.003255 |
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004710 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003102 |
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003939 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003233 |
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004057 |
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | -0.003255 |
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003167 |
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003561 |
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.003104 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003795 |
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005104 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003490 |
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004512 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004090 |
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005273 |
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003827 |
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003333 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003367 |
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004238 |
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.004036 |
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004741 |
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007817 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003795 |
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005104 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003490 |
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004512 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004090 |
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005273 |
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003827 |
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003333 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003367 |
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004238 |
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004741 |
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007817 |
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.004036 |
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007685 |
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003882 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004798 |
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003798 |
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009520 |
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003955 |
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003729 |
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012684 |
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004123 |
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003334 |
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004600 |
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007685 |
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003882 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004798 |
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003798 |
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009520 |
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003955 |
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003729 |
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012684 |
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004123 |
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003334 |
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.003045
*******************************************************************************
--------------------------
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= 0.705921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1229414375 3.3454066921
2 0.5065320205 13.7834374256
3 0.7033390070 19.1388279491
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.224342912770965
@@ 6 2 -198.840752329764143
@@ 6 3 -198.643945343315636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0033 %
Double Excitation Contribution : 28.9967 %
||T1||/||T2|| : 1.5648
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 | | 0.836016 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.507802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.168527
Printed all double excitations greater than 0.107697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9302 %
Double Excitation Contribution : 76.0698 %
||T1||/||T2|| : 0.5609
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 | | 0.471489 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.826924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.097837
Printed all double excitations greater than 0.174436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5795 %
Double Excitation Contribution : 9.4205 %
||T1||/||T2|| : 3.1008
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 | | 0.934863 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.197427 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.082612 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.061738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.190347
Printed all double excitations greater than 0.061386
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= 0.703339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122962 3.345979
2 0.506616 13.785722
3 0.703339 19.138837
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.643944999862583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0119 %
Double Excitation Contribution : 28.9881 %
||T1||/||T2|| : 1.5652
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 | | 0.836067 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.507714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.168537
Printed all double excitations greater than 0.107681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9256 %
Double Excitation Contribution : 76.0744 %
||T1||/||T2|| : 0.5608
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 | | 0.471441 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.826953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.097828
Printed all double excitations greater than 0.174441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5825 %
Double Excitation Contribution : 9.4175 %
||T1||/||T2|| : 3.1014
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 | | 0.934882 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.197387 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.082610 |
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.061720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.190350
Printed all double excitations greater than 0.061376
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= 0.506616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124499 3.387803
2 0.512594 13.948402
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= 0.512594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124453 3.386550
2 0.512424 13.943776
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= 0.512424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124455 3.386584
2 0.512429 13.943911
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.834855043795869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6448 %
Double Excitation Contribution : 28.3552 %
||T1||/||T2|| : 1.5896
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 | | 0.839827 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.501609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.169287
Printed all double excitations greater than 0.106499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.6156 %
Double Excitation Contribution : 76.3844 %
||T1||/||T2|| : 0.5560
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 | | 0.467660 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.828262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.097192
Printed all double excitations greater than 0.174796
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127129 3.459356
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127112 3.458902
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.220172040612852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7026 %
Double Excitation Contribution : 27.2974 %
||T1||/||T2|| : 1.6320
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 | | 0.846070 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.491241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.170532
Printed all double excitations greater than 0.104494
*******************************************************************************
--------------------------
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= 0.687999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1157311063 3.1492035990
2 0.4200525870 11.4302123332
3 0.6857484645 18.6601649387
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.231553243992380
@@ 6 2 -198.927231763307788
@@ 6 3 -198.661535885813009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2412 %
Double Excitation Contribution (+/-): 0.1313 % / 6.6275 %
||T1||/||T2|| : 3.7142
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 | | 0.956163 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.240195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.193123
Printed all double excitations greater than 0.051995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9145 %
Double Excitation Contribution (+/-): 2.0156 % / 53.0698 %
||T1||/||T2|| : 0.9030
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 | | -0.144461 |
| 5 2 | 1 1 | 31 | | 0.635955 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.693918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.134037
Printed all double excitations greater than 0.148439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9158 %
Double Excitation Contribution (+/-): 0.6591 % / 2.4251 %
||T1||/||T2|| : 5.6057
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 | | 0.952903 |
| 5 2 | 2 1 | 32 | | 0.210129 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.095726 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.057980 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.054864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035124
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= 0.685748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115739 3.149411
2 0.420129 11.432296
3 0.685733 18.659755
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.661550967186372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2436 %
Double Excitation Contribution (+/-): 0.1313 % / 6.6251 %
||T1||/||T2|| : 3.7149
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 | | 0.956175 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.240144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.193125
Printed all double excitations greater than 0.051986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9111 %
Double Excitation Contribution (+/-): 2.0157 % / 53.0732 %
||T1||/||T2|| : 0.9029
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 | | -0.144464 |
| 5 2 | 1 1 | 31 | | 0.635927 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.693942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.134031
Printed all double excitations greater than 0.148444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9158 %
Double Excitation Contribution (+/-): 0.6591 % / 2.4251 %
||T1||/||T2|| : 5.6057
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 | | 0.952903 |
| 5 2 | 2 1 | 32 | | 0.210129 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.095726 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.057980 |
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.054864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035124
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= 0.420129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117282 3.191398
2 0.428828 11.669015
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= 0.428828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117243 3.190346
2 0.428566 11.661864
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= 0.428566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117244 3.190369
2 0.428573 11.662073
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.918711039362449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5264 %
Double Excitation Contribution (+/-): 0.1313 % / 6.3422 %
||T1||/||T2|| : 3.8010
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 | | 0.957688 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.234415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.193418
Printed all double excitations greater than 0.050886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.3215 %
Double Excitation Contribution (+/-): 2.0253 % / 53.6532 %
||T1||/||T2|| : 0.8922
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 | | -0.148813 |
| 5 2 | 1 1 | 31 | | 0.629755 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.697276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.133149
Printed all double excitations greater than 0.149236
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118836 3.233688
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118836 3.233686
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.228448559219544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7985 %
Double Excitation Contribution (+/-): 0.1316 % / 6.0700 %
||T1||/||T2|| : 3.8891
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 | | 0.959134 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.228755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.193699
Printed all double excitations greater than 0.049806
*******************************************************************************
--------------------------
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= 0.705921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1229414375 3.3454066921
2 0.5065320205 13.7834374256
3 0.7033390070 19.1388279491
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.224342912770993
@@ 7 2 -198.840752329764115
@@ 7 3 -198.643945343315607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0033 %
Double Excitation Contribution : 28.9967 %
||T1||/||T2|| : 1.5648
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 | | 0.836016 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.507802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.168527
Printed all double excitations greater than 0.107697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9302 %
Double Excitation Contribution : 76.0698 %
||T1||/||T2|| : 0.5609
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 | | 0.471489 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.826924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.097837
Printed all double excitations greater than 0.174436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5795 %
Double Excitation Contribution : 9.4205 %
||T1||/||T2|| : 3.1008
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 | | 0.934863 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.197427 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.082612 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.061738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.190347
Printed all double excitations greater than 0.061386
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= 0.703339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122962 3.345979
2 0.506616 13.785722
3 0.703339 19.138837
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.643944999862583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0119 %
Double Excitation Contribution : 28.9881 %
||T1||/||T2|| : 1.5652
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 | | 0.836067 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.507714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.168537
Printed all double excitations greater than 0.107681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9256 %
Double Excitation Contribution : 76.0744 %
||T1||/||T2|| : 0.5608
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 | | 0.471441 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.826953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.097828
Printed all double excitations greater than 0.174441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5825 %
Double Excitation Contribution : 9.4175 %
||T1||/||T2|| : 3.1014
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 | | 0.934882 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.197387 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.082610 |
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.061720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.190350
Printed all double excitations greater than 0.061376
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= 0.506616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124499 3.387803
2 0.512594 13.948402
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= 0.512594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124453 3.386550
2 0.512424 13.943776
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= 0.512424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124455 3.386584
2 0.512429 13.943911
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.834855043795869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6448 %
Double Excitation Contribution : 28.3552 %
||T1||/||T2|| : 1.5896
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 | | 0.839827 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.501609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.169287
Printed all double excitations greater than 0.106499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.6156 %
Double Excitation Contribution : 76.3844 %
||T1||/||T2|| : 0.5560
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 | | 0.467660 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.828262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.097192
Printed all double excitations greater than 0.174796
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127129 3.459356
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127112 3.458902
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.220172040612852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7026 %
Double Excitation Contribution : 27.2974 %
||T1||/||T2|| : 1.6320
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 | | 0.846070 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.491241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.170532
Printed all double excitations greater than 0.104494
*******************************************************************************
--------------------------
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= 0.687999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1157311063 3.1492035990
2 0.4200525870 11.4302123332
3 0.6857484645 18.6601649387
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.231553243992522
@@ 7 2 -198.927231763308100
@@ 7 3 -198.661535885813123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2412 %
Double Excitation Contribution (+/-): 0.1313 % / 6.6275 %
||T1||/||T2|| : 3.7142
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 | | 0.956163 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.240195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.193123
Printed all double excitations greater than 0.051995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9145 %
Double Excitation Contribution (+/-): 2.0156 % / 53.0698 %
||T1||/||T2|| : 0.9030
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 | | -0.144461 |
| 5 3 | 1 1 | 39 | | 0.635955 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.693918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.134037
Printed all double excitations greater than 0.148439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9158 %
Double Excitation Contribution (+/-): 0.6591 % / 2.4251 %
||T1||/||T2|| : 5.6057
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 | | 0.952903 |
| 5 3 | 2 1 | 40 | | 0.210129 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.095726 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.057980 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.054864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035124
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= 0.685748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115739 3.149411
2 0.420129 11.432296
3 0.685733 18.659755
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.661550967186571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2436 %
Double Excitation Contribution (+/-): 0.1313 % / 6.6251 %
||T1||/||T2|| : 3.7149
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 | | 0.956175 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.240144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.193125
Printed all double excitations greater than 0.051986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9111 %
Double Excitation Contribution (+/-): 2.0157 % / 53.0732 %
||T1||/||T2|| : 0.9029
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 | | -0.144464 |
| 5 3 | 1 1 | 39 | | 0.635927 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.693942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.134031
Printed all double excitations greater than 0.148444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9158 %
Double Excitation Contribution (+/-): 0.6591 % / 2.4251 %
||T1||/||T2|| : 5.6057
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 | | 0.952903 |
| 5 3 | 2 1 | 40 | | 0.210129 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.095726 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.057980 |
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.054864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035124
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= 0.420129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117282 3.191398
2 0.428828 11.669015
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= 0.428828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117243 3.190346
2 0.428566 11.661864
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= 0.428566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117244 3.190369
2 0.428573 11.662073
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.918711039362421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5264 %
Double Excitation Contribution (+/-): 0.1313 % / 6.3422 %
||T1||/||T2|| : 3.8010
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 | | 0.957688 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.234415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.193418
Printed all double excitations greater than 0.050886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.3215 %
Double Excitation Contribution (+/-): 2.0253 % / 53.6532 %
||T1||/||T2|| : 0.8922
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 | | -0.148813 |
| 5 3 | 1 1 | 39 | | 0.629755 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.697276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.133149
Printed all double excitations greater than 0.149236
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118836 3.233688
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118836 3.233686
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.228448559219544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7985 %
Double Excitation Contribution (+/-): 0.1316 % / 6.0700 %
||T1||/||T2|| : 3.8891
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 | | 0.959134 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.228755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.193699
Printed all double excitations greater than 0.049806
*******************************************************************************
--------------------------
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= 0.805348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1864830186 5.0744610676
2 0.5337644096 14.5244684278
3 0.8012846466 21.8040643806
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.160801331714168
@@ 8 2 -198.813519940684614
@@ 8 3 -198.545999703691734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0379 %
Double Excitation Contribution : 99.9621 %
||T1||/||T2|| : 0.0195
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 | | -0.010149 |
| 3 6 | 1 1 | 55 | | 0.010149 |
| 6 3 | 1 1 | 32 | | 0.006734 |
| 7 2 | 1 1 | 17 | | -0.006734 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.697279 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.697279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.003893
Printed all double excitations greater than 0.199962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1015 %
Double Excitation Contribution : 99.8985 %
||T1||/||T2|| : 0.0319
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 | | 0.018003 |
| 3 6 | 1 1 | 55 | | 0.018003 |
| 6 3 | 1 1 | 32 | | 0.010483 |
| 7 2 | 1 1 | 17 | | 0.010483 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.689672 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.689672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.006372
Printed all double excitations greater than 0.199898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.6512 %
Double Excitation Contribution : 34.3488 %
||T1||/||T2|| : 1.3825
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 | | 0.566328 |
| 3 6 | 1 1 | 55 | | 0.566327 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.123971 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.123971 |
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | -0.183967 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.305235 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | -0.183967 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.305236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.162051
Printed all double excitations greater than 0.117216
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.801285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186603 5.077724
2 0.534113 14.533945
3 0.801328 21.805251
Converged root to diff. -0.000044 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.545956114574949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0379 %
Double Excitation Contribution : 99.9621 %
||T1||/||T2|| : 0.0195
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 | | -0.010149 |
| 3 6 | 1 1 | 55 | | 0.010149 |
| 6 3 | 1 1 | 32 | | 0.006734 |
| 7 2 | 1 1 | 17 | | -0.006734 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.697279 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.697279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.003893
Printed all double excitations greater than 0.199962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1019 %
Double Excitation Contribution : 99.8981 %
||T1||/||T2|| : 0.0319
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 | | 0.018047 |
| 3 6 | 1 1 | 55 | | 0.018047 |
| 6 3 | 1 1 | 32 | | 0.010499 |
| 7 2 | 1 1 | 17 | | 0.010499 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.689644 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.689644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.006384
Printed all double excitations greater than 0.199898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.0886 %
Double Excitation Contribution : 32.9114 %
||T1||/||T2|| : 1.4277
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 | | 0.572509 |
| 3 6 | 1 1 | 55 | | 0.572508 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.125311 |
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.125311 |
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | -0.178752 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.296183 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | -0.178753 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.296181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.163815
Printed all double excitations greater than 0.114737
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= 0.534113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194034 5.279925
2 0.554720 15.094686
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= 0.554720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193491 5.265151
2 0.553274 15.055347
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= 0.553274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193529 5.266192
2 0.553377 15.058142
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= 0.553377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193526 5.266118
2 0.553369 15.057943
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.793915102220296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0400 %
Double Excitation Contribution : 99.9600 %
||T1||/||T2|| : 0.0200
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 | | -0.010543 |
| 3 6 | 1 1 | 55 | | 0.010543 |
| 6 3 | 1 1 | 32 | | 0.006900 |
| 7 2 | 1 1 | 17 | | -0.006900 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.697165 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.697165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.004001
Printed all double excitations greater than 0.199960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1273 %
Double Excitation Contribution : 99.8727 %
||T1||/||T2|| : 0.0357
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 | | 0.020619 |
| 3 6 | 1 1 | 55 | | 0.020619 |
| 6 3 | 1 1 | 32 | | 0.011540 |
| 7 2 | 1 1 | 17 | | 0.011540 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688056 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.688056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.007137
Printed all double excitations greater than 0.199873
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202385 5.507183
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202182 5.501645
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202186 5.501772
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.145097939734910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0426 %
Double Excitation Contribution : 99.9574 %
||T1||/||T2|| : 0.0206
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 | | -0.010990 |
| 3 6 | 1 1 | 55 | | 0.010990 |
| 6 3 | 1 1 | 32 | | 0.007101 |
| 7 2 | 1 1 | 17 | | -0.007101 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.697047 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.697047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.004127
Printed all double excitations greater than 0.199957
*******************************************************************************
--------------------------
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
3 7.85606796D-01 5.57319033D-05 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18894512
2 0.44495429
3 0.78560680
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 5.573190D-05
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.787435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1889452983 5.1414631076
2 0.4449542435 12.1078208762
3 0.7754839683 21.1019922114
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.158339051974565
@@ 8 2 -198.902330106790913
@@ 8 3 -198.571800381959093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1533 %
Double Excitation Contribution (+/-): 0.0786 % / 99.7681 %
||T1||/||T2|| : 0.0392
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 | | -0.020537 |
| 3 6 | 1 1 | 55 | | -0.020536 |
| 6 3 | 1 1 | 32 | | 0.013388 |
| 7 2 | 1 1 | 17 | | 0.013389 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.696615 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.696615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.007831
Printed all double excitations greater than 0.199847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2459 %
Double Excitation Contribution (+/-): 0.0958 % / 99.6583 %
||T1||/||T2|| : 0.0496
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 | | -0.026216 |
| 3 6 | 1 1 | 55 | | 0.026215 |
| 6 3 | 1 1 | 32 | | -0.016926 |
| 7 2 | 1 1 | 17 | | 0.016926 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.689506 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.689506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.009918
Printed all double excitations greater than 0.199754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1634 %
Double Excitation Contribution (+/-): 32.6823 % / 67.1542 %
||T1||/||T2|| : 0.0405
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 | | -0.026799 |
| 3 6 | 1 1 | 55 | | 0.026687 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | -0.228381 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.503615 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.505579 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | (+) 29907 | -0.228129 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.228362 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.505555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.008086
Printed all double excitations greater than 0.199836
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.775484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189293 5.150932
2 0.446013 12.136644
3 0.776037 21.117048
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.776037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189277 5.150497
2 0.445965 12.135314
3 0.776012 21.116354
Converged root to diff. 0.000026 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.571272605108760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1537 %
Double Excitation Contribution (+/-): 0.0785 % / 99.7677 %
||T1||/||T2|| : 0.0392
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 | | -0.020571 |
| 3 6 | 1 1 | 55 | | -0.020571 |
| 6 3 | 1 1 | 32 | | 0.013409 |
| 7 2 | 1 1 | 17 | | 0.013409 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.696611 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.696611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.007842
Printed all double excitations greater than 0.199846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2483 %
Double Excitation Contribution (+/-): 0.0958 % / 99.6559 %
||T1||/||T2|| : 0.0499
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 | | -0.026378 |
| 3 6 | 1 1 | 55 | | 0.026377 |
| 6 3 | 1 1 | 32 | | -0.017007 |
| 7 2 | 1 1 | 17 | | 0.017007 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.689416 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.689416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.009966
Printed all double excitations greater than 0.199752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1647 %
Double Excitation Contribution (+/-): 32.6729 % / 67.1624 %
||T1||/||T2|| : 0.0406
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 | | -0.026905 |
| 3 6 | 1 1 | 55 | | 0.026810 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | -0.229089 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.503219 |
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.505278 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | (+) 29907 | -0.228790 |
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.229097 |
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | -0.505267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.008116
Printed all double excitations greater than 0.199835
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= 0.445965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198199 5.393259
2 0.471616 12.833334
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= 0.471616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197548 5.375566
2 0.469841 12.785029
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= 0.469841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197593 5.376792
2 0.469965 12.788404
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= 0.469965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197590 5.376706
2 0.469957 12.788169
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.877327782872982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1637 %
Double Excitation Contribution (+/-): 0.0774 % / 99.7590 %
||T1||/||T2|| : 0.0405
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 | | -0.021484 |
| 3 6 | 1 1 | 55 | | -0.021484 |
| 6 3 | 1 1 | 32 | | 0.013783 |
| 7 2 | 1 1 | 17 | | 0.013783 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.696458 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.696458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.008091
Printed all double excitations greater than 0.199836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3151 %
Double Excitation Contribution (+/-): 0.0958 % / 99.5891 %
||T1||/||T2|| : 0.0562
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 | | -0.030657 |
| 3 6 | 1 1 | 55 | | 0.030657 |
| 6 3 | 1 1 | 32 | | -0.018975 |
| 7 2 | 1 1 | 17 | | 0.018975 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.687375 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.011227
Printed all double excitations greater than 0.199685
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204163 5.555563
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204013 5.551478
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204016 5.551571
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.143267851792984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1712 %
Double Excitation Contribution (+/-): 0.0766 % / 99.7522 %
||T1||/||T2|| : 0.0414
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 | | -0.022131 |
| 3 6 | 1 1 | 55 | | -0.022131 |
| 6 3 | 1 1 | 32 | | 0.014076 |
| 7 2 | 1 1 | 17 | | 0.014076 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.696359 |
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.696359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.008274
Printed all double excitations greater than 0.199829
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7184163839
Total MP2 energy: -199.3195695182
Total CC2 energy: -199.3334227786
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8338062 | 22.68902 | 182999.303 | 91.10 |
| ^1Ag | 2 | 0.8437019 | 22.95830 | 185171.153 | 89.74 |
| ^1Ag | 3 | 0.8637877 | 23.50486 | 189579.488 | 94.60 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7952036 | 21.63859 | 174527.010 | 97.61 |
| ^3Ag | 2 | 0.8211893 | 22.34570 | 180230.209 | 96.64 |
| ^3Ag | 3 | 0.8289598 | 22.55714 | 181935.653 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0979850 | 2.66631 | 21505.217 | 93.38 |
| ^1B3u | 2 | 0.7308590 | 19.88768 | 160405.005 | 88.06 |
| ^1B3u | 3 | 0.7500129 | 20.40889 | 164608.804 | 94.36 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0608205 | 1.65501 | 13348.565 | 98.30 |
| ^3B3u | 2 | 0.7185664 | 19.55319 | 157707.094 | 96.96 |
| ^3B3u | 3 | 0.7323176 | 19.92738 | 160725.131 | 95.82 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0979850 | 2.66631 | 21505.217 | 93.38 |
| ^1B2u | 2 | 0.7308590 | 19.88768 | 160405.005 | 88.06 |
| ^1B2u | 3 | 0.7500129 | 20.40889 | 164608.804 | 94.36 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0608205 | 1.65501 | 13348.565 | 98.30 |
| ^3B2u | 2 | 0.7185664 | 19.55319 | 157707.094 | 96.96 |
| ^3B2u | 3 | 0.7323176 | 19.92738 | 160725.131 | 95.82 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8338057 | 22.68901 | 182999.194 | 90.54 |
| ^1B1g | 2 | 0.8349795 | 22.72095 | 183256.807 | 90.83 |
| ^1B1g | 3 | 0.8960381 | 24.38244 | 196657.640 | 92.85 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8211910 | 22.34574 | 180230.583 | 96.64 |
| ^3B1g | 2 | 0.8348209 | 22.71663 | 183222.004 | 95.92 |
| ^3B1g | 3 | 0.8848168 | 24.07709 | 194194.838 | 96.45 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4687492 | 12.75531 | 102878.553 | 96.46 |
| ^1B1u | 2 | 0.7729011 | 21.03171 | 169632.190 | 92.26 |
| ^1B1u | 3 | 0.8210203 | 22.34110 | 180193.117 | 90.54 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1259368 | 3.42691 | 27639.926 | 99.52 |
| ^3B1u | 2 | 0.7413924 | 20.17431 | 162716.825 | 97.41 |
| ^3B1u | 3 | 0.7611677 | 20.71243 | 167056.989 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1660703 | 4.51900 | 36448.218 | 91.88 |
| ^1B2g | 2 | 0.6710965 | 18.26146 | 147288.656 | 91.90 |
| ^1B2g | 3 | 0.8046062 | 21.89445 | 176590.643 | 90.50 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1386603 | 3.77314 | 30432.410 | 98.08 |
| ^3B2g | 2 | 0.6592859 | 17.94008 | 144696.539 | 96.86 |
| ^3B2g | 3 | 0.7957348 | 21.65305 | 174643.601 | 95.95 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1660703 | 4.51900 | 36448.218 | 91.88 |
| ^1B3g | 2 | 0.6710965 | 18.26146 | 147288.656 | 91.90 |
| ^1B3g | 3 | 0.8046062 | 21.89445 | 176590.643 | 90.50 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1386603 | 3.77314 | 30432.411 | 98.08 |
| ^3B3g | 2 | 0.6592859 | 17.94008 | 144696.537 | 96.86 |
| ^3B3g | 3 | 0.7957349 | 21.65305 | 174643.624 | 95.95 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7729012 | 21.03171 | 169632.206 | 92.26 |
| ^1Au | 2 | 0.7742575 | 21.06862 | 169929.884 | 92.43 |
| ^1Au | 3 | 0.9556693 | 26.00508 | 209745.168 | 91.19 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7611687 | 20.71245 | 167057.209 | 97.00 |
| ^3Au | 2 | 0.7743742 | 21.07180 | 169955.501 | 96.70 |
| ^3Au | 3 | 0.9461667 | 25.74651 | 207659.595 | 96.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4996165969
2 ^1Ag -198.4897209168
3 ^1Ag -198.4696350640
1 ^3Ag -198.5382192023
2 ^3Ag -198.5122335178
3 ^3Ag -198.5044629419
1 ^1B3u -199.2354377983
2 ^1B3u -198.6025637926
3 ^1B3u -198.5834098750
1 ^3B3u -199.2726022428
2 ^3B3u -198.6148563781
3 ^3B3u -198.6011051901
1 ^1B2u -199.2354377983
2 ^1B2u -198.6025637926
3 ^1B2u -198.5834098750
1 ^3B2u -199.2726022428
2 ^3B2u -198.6148563781
3 ^3B2u -198.6011051901
1 ^1B1g -198.4996170930
2 ^1B1g -198.4984433228
3 ^1B1g -198.4373846337
1 ^3B1g -198.5122318128
2 ^3B1g -198.4986018943
3 ^3B1g -198.4486059853
1 ^1B1u -198.8646735961
2 ^1B1u -198.5605216453
3 ^1B1u -198.5124025196
1 ^3B1u -199.2074860076
2 ^3B1u -198.5920303659
3 ^3B1u -198.5722551242
1 ^1B2g -199.1673524754
2 ^1B2g -198.6623262747
3 ^1B2g -198.5288165974
1 ^3B2g -199.1947625126
2 ^3B2g -198.6741368331
3 ^3B2g -198.5376879759
1 ^1B3g -199.1673524754
2 ^1B3g -198.6623262747
3 ^1B3g -198.5288165974
1 ^3B3g -199.1947625092
2 ^3B3g -198.6741368398
3 ^3B3g -198.5376878722
1 ^1Au -198.5605215714
2 ^1Au -198.5591652521
3 ^1Au -198.3777534661
1 ^3Au -198.5722541208
2 ^3Au -198.5590485313
3 ^3Au -198.3872560388
Total SCF energy: -198.7184163839
Total RSTAR energy: -199.3334227786
Total CCSD energy: -199.3179868049
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3264381 | 8.88283 | 71644.888 | 0.13 |
| ^1Ag | 2 | 0.3297272 | 8.97233 | 72366.744 | 0.18 |
| ^1Ag | 3 | 0.6930251 | 18.85817 | 152101.417 | 21.12 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8028323 | 21.84618 | 176201.328 | 98.05 |
| ^3Ag | 2 | 0.8191021 | 22.28890 | 179772.124 | 97.92 |
| ^3Ag | 3 | 0.8421241 | 22.91536 | 184824.880 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0894643 | 2.43445 | 19635.147 | 88.89 |
| ^1B3u | 2 | 0.6958559 | 18.93520 | 152722.720 | 11.05 |
| ^1B3u | 3 | 0.7648737 | 20.81327 | 167870.371 | 94.51 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0560746 | 1.52587 | 12306.959 | 97.68 |
| ^3B3u | 2 | 0.6303172 | 17.15180 | 138338.623 | 22.55 |
| ^3B3u | 3 | 0.7324798 | 19.93179 | 160760.724 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0894643 | 2.43445 | 19635.147 | 88.89 |
| ^1B2u | 2 | 0.6958559 | 18.93520 | 152722.720 | 11.05 |
| ^1B2u | 3 | 0.7648737 | 20.81327 | 167870.371 | 94.51 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0560746 | 1.52587 | 12306.959 | 97.68 |
| ^3B2u | 2 | 0.6303172 | 17.15180 | 138338.623 | 22.55 |
| ^3B2u | 3 | 0.7324798 | 19.93179 | 160760.724 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3264384 | 8.88284 | 71644.938 | 0.07 |
| ^1B1g | 2 | 0.8130361 | 22.12384 | 178440.791 | 4.54 |
| ^1B1g | 3 | 0.8653986 | 23.54869 | 189933.032 | 93.40 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3213442 | 8.74422 | 70526.896 | 0.25 |
| ^3B1g | 2 | 0.7329439 | 19.94442 | 160862.584 | 3.64 |
| ^3B1g | 3 | 0.8421257 | 22.91540 | 184825.217 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4667583 | 12.70114 | 102441.595 | 93.80 |
| ^1B1u | 2 | 0.7945628 | 21.62115 | 174386.372 | 50.38 |
| ^1B1u | 3 | 0.8091610 | 22.01839 | 177590.317 | 73.26 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1061242 | 2.88779 | 23291.579 | 99.49 |
| ^3B1u | 2 | 0.3393459 | 9.23407 | 74477.816 | 0.32 |
| ^3B1u | 3 | 0.3406182 | 9.26869 | 74757.063 | 0.43 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1446845 | 3.93706 | 31754.566 | 83.19 |
| ^1B2g | 2 | 0.6395971 | 17.40432 | 140375.341 | 16.66 |
| ^1B2g | 3 | 0.7059205 | 19.20908 | 154931.649 | 93.35 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1280403 | 3.48415 | 28101.588 | 96.62 |
| ^3B2g | 2 | 0.5631096 | 15.32299 | 123588.279 | 33.05 |
| ^3B2g | 3 | 0.6879985 | 18.72139 | 150998.221 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1446845 | 3.93706 | 31754.566 | 83.19 |
| ^1B3g | 2 | 0.6395971 | 17.40432 | 140375.341 | 16.66 |
| ^1B3g | 3 | 0.7059205 | 19.20908 | 154931.649 | 93.35 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1280403 | 3.48415 | 28101.588 | 96.62 |
| ^3B3g | 2 | 0.5631096 | 15.32299 | 123588.279 | 33.05 |
| ^3B3g | 3 | 0.6879985 | 18.72139 | 150998.221 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3375590 | 9.18545 | 74085.646 | 0.08 |
| ^1Au | 2 | 0.7945626 | 21.62115 | 174386.330 | 50.38 |
| ^1Au | 3 | 0.8053475 | 21.91462 | 176753.351 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3393461 | 9.23408 | 74477.849 | 0.32 |
| ^3Au | 2 | 0.7150080 | 19.45636 | 156926.108 | 5.47 |
| ^3Au | 3 | 0.7874355 | 21.42721 | 172822.109 | 98.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9915486747
2 ^1Ag -198.9882596529
3 ^1Ag -198.6249617483
1 ^3Ag -198.5151544729
2 ^3Ag -198.4988847312
3 ^3Ag -198.4758626827
1 ^1B3u -199.2285224896
2 ^1B3u -198.6221308838
3 ^1B3u -198.5531131072
1 ^3B3u -199.2619121727
2 ^3B3u -198.6876696542
3 ^3B3u -198.5855070443
1 ^1B2u -199.2285224896
2 ^1B2u -198.6221308838
3 ^1B2u -198.5531131072
1 ^3B2u -199.2619121727
2 ^3B2u -198.6876696542
3 ^3B2u -198.5855070443
1 ^1B1g -198.9915484448
2 ^1B1g -198.5049507297
3 ^1B1g -198.4525882290
1 ^3B1g -198.9966426180
2 ^3B1g -198.5850429379
3 ^3B1g -198.4758611434
1 ^1B1u -198.8512285522
2 ^1B1u -198.5234240224
3 ^1B1u -198.5088257755
1 ^3B1u -199.2118625609
2 ^3B1u -198.9786409019
3 ^3B1u -198.9773685602
1 ^1B2g -199.1733023545
2 ^1B2g -198.6783896827
3 ^1B2g -198.6120662658
1 ^3B2g -199.1899465473
2 ^3B2g -198.7548771654
3 ^3B2g -198.6299882803
1 ^1B3g -199.1733023545
2 ^1B3g -198.6783896827
3 ^1B3g -198.6120662658
1 ^3B3g -199.1899465473
2 ^3B3g -198.7548771654
3 ^3B3g -198.6299882803
1 ^1Au -198.9804277616
2 ^1Au -198.5234242161
3 ^1Au -198.5126392713
1 ^3Au -198.9786407538
2 ^3Au -198.6029788418
3 ^3Au -198.5305513307
Total SCF energy: -198.7184163839
Total RSTAR energy: -199.3179868049
Total CC3 energy: -199.3472843503
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1879772 | 5.11512 | 41256.235 | 0.07 |
| ^1Ag | 2 | 0.1933543 | 5.26144 | 42436.354 | 0.11 |
| ^1Ag | 3 | 0.5618575 | 15.28892 | 123313.457 | 9.78 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7976708 | 21.70573 | 175068.508 | 90.33 |
| ^3Ag | 2 | 0.8070615 | 21.96126 | 177129.525 | 71.52 |
| ^3Ag | 3 | 0.8183479 | 22.26838 | 179606.606 | 91.23 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0835563 | 2.27368 | 18338.499 | 83.52 |
| ^1B3u | 2 | 0.5588749 | 15.20776 | 122658.862 | 13.18 |
| ^1B3u | 3 | 0.7616335 | 20.72510 | 167159.223 | 90.27 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0555513 | 1.51163 | 12192.091 | 96.58 |
| ^3B3u | 2 | 0.4893646 | 13.31629 | 107403.106 | 25.71 |
| ^3B3u | 3 | 0.7273863 | 19.79319 | 159642.839 | 96.38 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0835563 | 2.27368 | 18338.499 | 83.52 |
| ^1B2u | 2 | 0.5588749 | 15.20776 | 122658.862 | 13.18 |
| ^1B2u | 3 | 0.7616335 | 20.72510 | 167159.223 | 90.27 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0555513 | 1.51163 | 12192.091 | 96.58 |
| ^3B2u | 2 | 0.4893646 | 13.31629 | 107403.106 | 25.71 |
| ^3B2u | 3 | 0.7273863 | 19.79319 | 159642.839 | 96.38 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1879775 | 5.11513 | 41256.283 | 0.04 |
| ^1B1g | 2 | 0.5710263 | 15.53842 | 125325.795 | 0.12 |
| ^1B1g | 3 | 0.8199785 | 22.31275 | 179964.484 | 0.22 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1801982 | 4.90344 | 39548.923 | 0.14 |
| ^3B1g | 2 | 0.4934545 | 13.42758 | 108300.752 | 0.34 |
| ^3B1g | 3 | 0.8066901 | 21.95115 | 177048.005 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4468665 | 12.15986 | 98075.855 | 89.85 |
| ^1B1u | 2 | 0.5533711 | 15.05799 | 121450.922 | 0.13 |
| ^1B1u | 3 | 0.6225646 | 16.94084 | 136637.137 | 7.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1191376 | 3.24190 | 26147.675 | 99.42 |
| ^3B1u | 2 | 0.2040170 | 5.55159 | 44776.564 | 0.17 |
| ^3B1u | 3 | 0.2055280 | 5.59270 | 45108.187 | 0.68 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1271123 | 3.45890 | 27897.927 | 72.70 |
| ^1B2g | 2 | 0.5124293 | 13.94391 | 112465.232 | 23.62 |
| ^1B2g | 3 | 0.7033394 | 19.13884 | 154365.143 | 90.58 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1188358 | 3.23369 | 26081.441 | 93.80 |
| ^3B2g | 2 | 0.4285733 | 11.66207 | 94060.969 | 44.32 |
| ^3B2g | 3 | 0.6857334 | 18.65975 | 150501.080 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1271123 | 3.45890 | 27897.927 | 72.70 |
| ^1B3g | 2 | 0.5124293 | 13.94391 | 112465.232 | 23.62 |
| ^1B3g | 3 | 0.7033394 | 19.13884 | 154365.143 | 90.58 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1188358 | 3.23369 | 26081.441 | 93.80 |
| ^3B3g | 2 | 0.4285733 | 11.66207 | 94060.969 | 44.32 |
| ^3B3g | 3 | 0.6857334 | 18.65975 | 150501.080 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2021864 | 5.50177 | 44374.788 | 0.04 |
| ^1Au | 2 | 0.5533692 | 15.05794 | 121450.511 | 0.13 |
| ^1Au | 3 | 0.8013282 | 21.80525 | 175871.218 | 67.09 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2040165 | 5.55157 | 44776.445 | 0.17 |
| ^3Au | 2 | 0.4699566 | 12.78817 | 103143.543 | 0.32 |
| ^3Au | 3 | 0.7760117 | 21.11635 | 170314.890 | 0.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1593071111
2 ^1Ag -199.1539300930
3 ^1Ag -198.7854268953
1 ^3Ag -198.5496135261
2 ^3Ag -198.5402228418
3 ^3Ag -198.5289364328
1 ^1B3u -199.2637280006
2 ^1B3u -198.7884094496
3 ^1B3u -198.5856508826
1 ^3B3u -199.2917330943
2 ^3B3u -198.8579197886
3 ^3B3u -198.6198980502
1 ^1B2u -199.2637280006
2 ^1B2u -198.7884094496
3 ^1B2u -198.5856508826
1 ^3B2u -199.2917330943
2 ^3B2u -198.8579197886
3 ^3B2u -198.6198980502
1 ^1B1g -199.1593068924
2 ^1B1g -198.7762580069
3 ^1B1g -198.5273058208
1 ^3B1g -199.1670861953
2 ^3B1g -198.8538298121
3 ^3B1g -198.5405942744
1 ^1B1u -198.9004178719
2 ^1B1u -198.7939132261
3 ^1B1u -198.7247197396
1 ^3B1u -199.2281467751
2 ^3B1u -199.1432673095
3 ^3B1u -199.1417563279
1 ^1B2g -199.2201720406
2 ^1B2g -198.8348550438
3 ^1B2g -198.6439449999
1 ^3B2g -199.2284485592
2 ^3B2g -198.9187110394
3 ^3B2g -198.6615509672
1 ^1B3g -199.2201720406
2 ^1B3g -198.8348550438
3 ^1B3g -198.6439449999
1 ^3B3g -199.2284485592
2 ^3B3g -198.9187110394
3 ^3B3g -198.6615509672
1 ^1Au -199.1450979397
2 ^1Au -198.7939151022
3 ^1Au -198.5459561146
1 ^3Au -199.1432678518
2 ^3Au -198.8773277829
3 ^3Au -198.5712726051
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 128698.963 32315.199
Date and time (Linux) : Thu Jan 23 18:17:38 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 35 hours 45 minutes 2 seconds
Total wall time used in DALTON: 8 hours 58 minutes 36 seconds
Date and time (Linux) : Thu Jan 23 18:17:38 2020
Host name : nazare089.cluster
Reference in New Issue View Git Blame Copy Permalink