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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-10.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 20:05:23 2020
Host name : nazare023.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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
----------------------------
7 : 0.00000000 0.00000000 0.50000000 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
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
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
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.960630 0.000000 1.000000 0.000000
IC 1.960630 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 257763.57 MHz ( 8.598067 cm-1)
@ Nuclear repulsion energy : 49.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N 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 2.09 seconds
Total CPU time used in HERMIT: 2.26 seconds
Total wall time used in HERMIT: 0.57 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
-16.348879 -1.433010 -0.191877
Huckel EHT eigenvalues for symmetry : 2
-0.789252
Huckel EHT eigenvalues for symmetry : 3
-0.789252
Huckel EHT eigenvalues for symmetry : 5
-15.543917 -0.747379 -0.012537
Huckel EHT eigenvalues for symmetry : 6
-0.228148
Huckel EHT eigenvalues for symmetry : 7
-0.228148
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 20:05:24 2020
Host name : nazare023.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 14
@ 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 7 | 2 1 1 0 2 0 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 14 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 0.18 seconds
@ 1 -100.814299841 8.09D+00 -1.01D+02 2 1 1 0 2 0 1 0
Virial theorem: -V/T = 1.897457
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.200786310 4.12D+00 -3.39D+00 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.815911
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -104.543804764 5.71D-01 -3.43D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.858428
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -104.557455707 9.07D-02 -1.37D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.863546
@ MULPOP N _1 0.00; N _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -104.558230982 1.70D-02 -7.75D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.863787
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -104.558260678 3.75D-03 -2.97D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.863830
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -104.558261456 3.27D-04 -7.78D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.863802
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -104.558261467 6.22D-05 -1.07D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.863803
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -104.558261467 5.98D-06 -3.68D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.863802
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 10 -104.558261467 7.26D-07 -4.97D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -104.558261466966 7.26D-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 : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -16.06125280 -1.43311152 -0.59184284 0.28464700 0.39864857
0.80046776 1.09052168 1.14960586 1.96075007 2.52089519
2.80261107 3.08313393 3.23411761 3.70363235 5.51986266
6.18656979 6.73677678 6.78073789 8.15630215 8.24650427
9.16926370 9.93415268 10.35534118
2 B3u -1.13302773 0.28604237 1.10609822 1.19636493 2.50011758
2.69251727 2.92761017 4.74727456 7.19494062 7.59776493
8.54285798 8.63070210 9.58075790 14.00832992 16.52843182
25.91974157
3 B2u -1.13302774 0.28604237 1.10609822 1.19636493 2.50011758
2.69251727 2.92761017 4.74727456 7.19494061 7.59776493
8.54285798 8.63070210 9.58075790 14.00832992 16.52843182
25.91974157
4 B1g 0.80046776 2.52089519 3.23411761 6.73677678 6.78073789
8.24650427 9.93415268 11.76956105
5 B1u -15.52756088 -0.54798333 0.27145901 0.62797477 1.02870191
1.15859850 1.43778939 2.24688332 2.68695568 2.78611907
3.58458467 4.19554415 4.61120411 5.04074425 6.97968894
7.88196998 7.94491967 8.14130096 8.15656800 10.24681907
10.87252949 14.05455249
6 B2g 0.34615617 0.79408835 1.51162814 2.49840094 3.17157404
3.23971998 3.99125172 5.84367933 7.89829544 8.37477696
9.66720052 11.51223978 11.86433581 14.54812693 20.33238682
30.79912271
7 B3g 0.34615617 0.79408835 1.51162813 2.49840094 3.17157404
3.23971998 3.99125172 5.84367933 7.89829544 8.37477696
9.66720051 11.51223978 11.86433581 14.54812692 20.33238682
30.79912270
8 Au 1.15859850 2.78611907 5.04074425 7.94491967 8.15656800
10.24681907 14.81470236 18.50157512
E(LUMO) : 0.27145901 au (symmetry 5)
- E(HOMO) : -0.54798333 au (symmetry 5)
------------------------------------------
gap : 0.81944234 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.565 0.264
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -104.558261466966
@ Nuclear repulsion: 49.000000000000
@ Electronic energy: -153.558261466966
@ Final gradient norm: 0.000000725760
Date and time (Linux) : Thu Jan 23 20:05:24 2020
Host name : nazare023.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 N :s 0.7047 -0.0122 -0.0044 0.0377 -0.0260 0.0000 -0.0359
2 N :s 0.0722 1.0389 -0.2819 0.0173 0.0480 -0.0000 -0.2645
3 N :s 0.0293 -0.0977 0.0717 -0.1829 1.1102 -0.0000 2.6061
4 N :s -0.0256 -0.3273 0.2966 2.0188 1.8178 0.0000 8.2398
5 N :s -0.0164 -0.2545 0.3368 2.9168 -1.3581 0.0000 0.2213
6 N :pz -0.1315 -0.5735 1.2135 -0.3405 -0.2126 -0.0000 0.6191
7 N :pz 0.0786 0.0419 -0.1186 -0.2366 -0.2718 -0.0000 -1.6628
8 N :pz 0.0276 0.3141 -0.3473 2.9234 4.0919 0.0000 16.4316
9 N :pz 0.0317 0.1379 -0.1449 0.9571 3.8171 0.0000 3.7510
10 N :dxx -0.0067 0.0018 0.0088 -0.0150 0.0120 0.0937 0.0234
11 N :dyy -0.0067 0.0018 0.0088 -0.0150 0.0120 -0.0937 0.0234
12 N :dzz 0.0136 0.0038 -0.0221 0.0385 0.0030 0.0000 0.0519
13 N :dxx 0.0074 0.0023 -0.0110 -0.2046 0.0494 -0.4354 -0.2069
14 N :dyy 0.0074 0.0023 -0.0110 -0.2046 0.0494 0.4354 -0.2069
15 N :dzz -0.0806 0.0169 0.0772 -0.9595 -0.1049 -0.0000 -1.9469
16 N :dxx -0.0024 0.0052 -0.0093 -0.4761 0.5147 0.3044 0.4539
17 N :dyy -0.0024 0.0052 -0.0093 -0.4761 0.5147 -0.3044 0.4539
18 N :dzz -0.0005 -0.0055 -0.0086 -1.3288 -0.7992 -0.0000 -4.1538
19 N :fxxz -0.0006 -0.0028 -0.0010 0.0100 -0.0054 -0.0043 -0.0124
20 N :fyyz -0.0006 -0.0028 -0.0010 0.0100 -0.0054 0.0043 -0.0124
21 N :fzzz -0.0000 -0.0026 0.0000 0.0606 -0.0001 0.0000 0.0979
22 N :fxxz 0.0055 -0.0138 0.0057 -0.1141 -0.2021 -0.0113 -0.8705
23 N :fyyz 0.0055 -0.0138 0.0057 -0.1141 -0.2021 0.0113 -0.8705
24 N :fzzz 0.0083 -0.0121 0.0032 -0.0111 -0.0838 -0.0000 -0.4228
25 N :g500 -0.0011 0.0003 0.0013 -0.0016 0.0065 0.0409 0.0141
26 N :g500 -0.0021 0.0005 0.0025 -0.0032 0.0131 0.0000 0.0283
27 N :g500 0.0057 -0.0006 -0.0064 0.0536 0.0040 0.0514 0.0972
28 N :g500 -0.0011 0.0003 0.0013 -0.0016 0.0065 -0.0409 0.0141
29 N :g500 0.0057 -0.0006 -0.0064 0.0536 0.0040 -0.0514 0.0972
30 N :g500 0.0066 -0.0009 -0.0078 0.0375 -0.0062 0.0000 0.0480
Orbital 8 9 10 11 12 13
1 N :s 0.0994 -0.2080 0.0000 0.0459 -0.2775 0.0000
2 N :s 0.8406 -0.7203 0.0000 -0.5193 -0.9511 0.0000
3 N :s -1.5990 5.7811 -0.0000 -3.0642 1.8247 -0.0000
4 N :s 4.8030 16.2090 0.0000 14.5070 1.8138 -0.0000
5 N :s 3.7512 -0.0255 0.0000 3.3714 -0.7554 0.0000
6 N :pz 0.2348 -0.6065 0.0000 0.2559 0.6468 -0.0000
7 N :pz -0.5350 -5.8871 0.0000 -2.7181 -3.9911 0.0000
8 N :pz 2.9640 44.0285 -0.0000 11.9961 17.2353 -0.0000
9 N :pz -1.1517 3.0451 -0.0000 -0.9725 -0.6982 0.0000
10 N :dxx -0.0326 0.0426 0.2010 -0.0620 0.0743 -0.0396
11 N :dyy -0.0326 0.0426 -0.2010 -0.0620 0.0743 0.0396
12 N :dzz 0.0826 0.3295 -0.0000 0.2590 0.2008 -0.0000
13 N :dxx -0.5138 -0.4633 -1.3902 -1.1607 0.1538 0.5133
14 N :dyy -0.5138 -0.4633 1.3902 -1.1607 0.1538 -0.5133
15 N :dzz -1.9900 -5.5974 -0.0000 -5.4733 -1.6189 0.0000
16 N :dxx -1.3391 0.6743 0.2720 -1.4987 0.4346 -0.0824
17 N :dyy -1.3391 0.6743 -0.2720 -1.4987 0.4346 0.0824
18 N :dzz -1.5936 -7.1774 -0.0000 -2.5053 -0.8761 0.0000
19 N :fxxz 0.0184 -0.0664 -0.0058 0.0126 -0.0934 -0.0370
20 N :fyyz 0.0184 -0.0664 0.0058 0.0126 -0.0934 0.0370
21 N :fzzz 0.1325 0.2531 0.0000 0.3228 0.0233 0.0000
22 N :fxxz -0.1311 -2.7831 0.0374 -0.8942 -1.4939 0.5633
23 N :fyyz -0.1311 -2.7831 -0.0374 -0.8942 -1.4939 -0.5633
24 N :fzzz -0.0399 -1.9460 0.0000 -0.7380 -1.7566 0.0000
25 N :g500 -0.0092 0.0266 0.1073 -0.0204 0.0141 -0.0135
26 N :g500 -0.0185 0.0533 -0.0000 -0.0407 0.0283 -0.0000
27 N :g500 0.1125 0.3127 0.1373 0.3081 0.1129 -0.0816
28 N :g500 -0.0092 0.0266 -0.1073 -0.0204 0.0141 0.0135
29 N :g500 0.1125 0.3127 -0.1373 0.3081 0.1129 0.0816
30 N :g500 0.0869 0.2169 0.0000 0.2530 0.1219 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.9628 -0.2322 0.5639 -0.3652 -0.0000 0.0696 0.5879
2 N :px -0.0565 0.5481 1.1136 -1.6447 0.0000 0.4144 -2.4350
3 N :px -0.3153 -2.2702 -6.3231 3.7703 0.0000 4.5902 6.7063
4 N :px -0.2060 0.9635 0.7203 -0.2250 -0.0000 -0.4645 -0.5827
5 N :dxz -0.0533 0.0015 -0.0948 -0.0027 0.0000 0.0153 -0.0241
6 N :dxz 0.0716 0.0615 0.2472 -0.0814 -0.0000 -0.1692 -0.1835
7 N :dxz -0.0168 -0.0435 -1.1214 -1.8936 0.0000 1.8234 -1.1036
8 N :fxxx -0.0014 0.0154 0.0349 -0.0165 0.0128 -0.0501 -0.0590
9 N :fxyy -0.0014 0.0154 0.0349 -0.0165 -0.0383 -0.0501 -0.0590
10 N :fxzz 0.0067 0.0046 0.0341 0.0290 -0.0000 -0.1312 0.0039
11 N :fxxx 0.0079 0.2484 0.6003 -0.5586 -0.1167 -0.3738 -1.1243
12 N :fxyy 0.0079 0.2484 0.6003 -0.5586 0.3500 -0.3738 -1.1243
13 N :fxzz 0.0043 0.2593 0.8675 -0.0646 -0.0000 -1.6389 -0.3243
14 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 -0.0020 0.0336 -0.0000
15 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 0.0061 0.0336 -0.0000
16 N :g500 -0.0112 -0.0017 -0.0509 -0.0587 0.0000 0.1458 -0.0693
Orbital 8 9 10 11
1 N :px 0.0320 -2.7823 0.0000 1.9306
2 N :px 2.2117 2.5916 -0.0000 1.1941
3 N :px 1.5210 5.9345 -0.0000 -1.9576
4 N :px -0.1614 0.3844 -0.0000 -0.4529
5 N :dxz 0.1438 0.2622 -0.0000 0.0214
6 N :dxz 0.9804 -0.2415 0.0000 -0.2051
7 N :dxz 1.4236 0.5676 -0.0000 0.8542
8 N :fxxx -0.0211 -0.0836 0.0549 -0.1655
9 N :fxyy -0.0211 -0.0836 -0.1647 -0.1655
10 N :fxzz -0.1767 -0.4513 0.0000 -0.0024
11 N :fxxx 0.0347 -0.6223 -0.0424 0.3065
12 N :fxyy 0.0347 -0.6223 0.1271 0.3065
13 N :fxzz -1.6233 -1.2430 0.0000 -0.5785
14 N :g500 0.0799 -0.0188 -0.1084 0.0097
15 N :g500 0.0799 -0.0188 0.3251 0.0097
16 N :g500 0.2205 0.3971 -0.0000 0.3643
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.9628 -0.2322 0.5639 -0.3652 -0.0000 -0.0696 0.5879
2 N :py -0.0565 0.5481 1.1136 -1.6447 -0.0000 -0.4144 -2.4350
3 N :py -0.3153 -2.2702 -6.3231 3.7703 -0.0000 -4.5902 6.7063
4 N :py -0.2060 0.9635 0.7203 -0.2250 0.0000 0.4645 -0.5827
5 N :dyz -0.0533 0.0015 -0.0948 -0.0027 -0.0000 -0.0153 -0.0241
6 N :dyz 0.0716 0.0615 0.2472 -0.0814 0.0000 0.1692 -0.1835
7 N :dyz -0.0168 -0.0435 -1.1214 -1.8936 -0.0000 -1.8234 -1.1036
8 N :fxxy -0.0014 0.0154 0.0349 -0.0165 -0.0383 0.0501 -0.0590
9 N :fyyy -0.0014 0.0154 0.0349 -0.0165 0.0128 0.0501 -0.0590
10 N :fyzz 0.0067 0.0046 0.0341 0.0290 0.0000 0.1312 0.0039
11 N :fxxy 0.0079 0.2484 0.6003 -0.5586 0.3500 0.3738 -1.1243
12 N :fyyy 0.0079 0.2484 0.6003 -0.5586 -0.1167 0.3738 -1.1243
13 N :fyzz 0.0043 0.2593 0.8675 -0.0646 0.0000 1.6389 -0.3243
14 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 0.0061 -0.0336 -0.0000
15 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 -0.0020 -0.0336 -0.0000
16 N :g500 -0.0112 -0.0017 -0.0509 -0.0587 -0.0000 -0.1458 -0.0693
Orbital 8 9 10 11
1 N :py 0.0320 -2.7823 0.0000 1.9306
2 N :py 2.2117 2.5916 0.0000 1.1941
3 N :py 1.5210 5.9345 -0.0000 -1.9576
4 N :py -0.1614 0.3844 -0.0000 -0.4529
5 N :dyz 0.1438 0.2622 -0.0000 0.0214
6 N :dyz 0.9804 -0.2415 0.0000 -0.2051
7 N :dyz 1.4236 0.5676 0.0000 0.8542
8 N :fxxy -0.0211 -0.0836 -0.1647 -0.1655
9 N :fyyy -0.0211 -0.0836 0.0549 -0.1655
10 N :fyzz -0.1767 -0.4513 0.0000 -0.0024
11 N :fxxy 0.0347 -0.6223 0.1271 0.3065
12 N :fyyy 0.0347 -0.6223 -0.0424 0.3065
13 N :fyzz -1.6233 -1.2430 -0.0000 -0.5785
14 N :g500 0.0799 -0.0188 0.3251 0.0097
15 N :g500 0.0799 -0.0188 -0.1084 0.0097
16 N :g500 0.2205 0.3971 0.0000 0.3643
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1874 -0.4020 -0.0791 -0.0000 2.0098 -0.2047 -1.5419
2 N :dxy -0.8707 2.7805 1.0267 0.0000 -9.4356 -0.5557 10.4463
3 N :dxy 0.6087 -0.5440 -0.1647 -0.0000 0.7015 0.0373 -0.5122
4 N :fxyz -0.0086 0.0116 -0.0740 0.0000 -0.1455 0.5563 0.0491
5 N :fxyz -0.0226 -0.0749 1.1266 0.0000 -0.2699 -0.8366 -0.1083
6 N :g500 0.0818 -0.2145 -0.0270 -0.1672 0.9069 -0.0502 -1.1970
7 N :g500 0.0818 -0.2145 -0.0270 0.1672 0.9069 -0.0502 -1.1970
8 N :g500 0.1028 -0.2747 -0.1633 -0.0000 1.3379 0.5789 -1.1086
Orbital 8
1 N :dxy 1.6980
2 N :dxy -4.1396
3 N :dxy 0.2449
4 N :fxyz 0.4802
5 N :fxyz 0.3739
6 N :g500 0.5591
7 N :g500 0.5591
8 N :g500 -0.2574
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7138 -0.0011 0.0196 -0.0805 -0.0965 0.0000 0.0982
2 N :s -0.0112 0.5416 0.2698 -0.5051 -0.1054 0.0000 0.1560
3 N :s 0.0040 -0.0321 1.3566 -10.0800 -11.8556 0.0000 13.1355
4 N :s -0.0216 -0.2772 17.8234 -65.0496-105.8789 0.0000 48.4812
5 N :s -0.0207 -1.1423 69.7155 159.8367 -15.6681 0.0000-158.3191
6 N :pz -0.0472 0.4038 0.1985 -0.1384 0.0599 -0.0000 -0.3314
7 N :pz 0.0374 0.0695 -2.7651 -3.8254 5.0225 -0.0000 9.1118
8 N :pz 0.0073 -0.0288 -3.8769 38.6137 41.8741 -0.0000 -49.1542
9 N :pz 0.0146 0.2173 -12.3609 -23.2763 4.0931 -0.0000 21.8280
10 N :dxx -0.0022 0.0010 0.0068 0.0558 0.0275 -0.0252 -0.0896
11 N :dyy -0.0022 0.0010 0.0068 0.0558 0.0275 0.0252 -0.0896
12 N :dzz 0.0027 0.0007 -0.0241 0.0103 0.0652 -0.0000 -0.0072
13 N :dxx 0.0005 0.0154 -0.4314 -0.9043 0.5392 -0.3751 1.8621
14 N :dyy 0.0005 0.0154 -0.4314 -0.9043 0.5392 0.3751 1.8621
15 N :dzz -0.0143 -0.0022 0.6701 -1.1882 -2.8220 0.0000 0.9698
16 N :dxx 0.0035 0.0611 -1.8854 -8.1754 -1.1376 -1.4336 12.3298
17 N :dyy 0.0035 0.0611 -1.8854 -8.1754 -1.1376 1.4336 12.3298
18 N :dzz 0.0032 0.0396 -0.8291 -9.7473 -5.6631 0.0000 12.2226
19 N :fxxz -0.0006 -0.0007 0.0392 0.0308 -0.0860 0.0487 -0.0910
20 N :fyyz -0.0006 -0.0007 0.0392 0.0308 -0.0860 -0.0487 -0.0910
21 N :fzzz -0.0011 0.0001 0.0044 -0.0053 -0.0158 0.0000 0.0050
22 N :fxxz 0.0040 0.0174 -0.4227 -2.7277 -0.8897 0.4143 4.5863
23 N :fyyz 0.0040 0.0174 -0.4227 -2.7277 -0.8897 -0.4143 4.5863
24 N :fzzz 0.0038 0.0175 -0.4651 -2.6057 -0.6654 -0.0000 4.4935
25 N :g500 -0.0004 -0.0003 0.0162 0.0431 -0.0120 -0.0023 -0.0828
26 N :g500 -0.0008 -0.0006 0.0324 0.0863 -0.0240 0.0000 -0.1656
27 N :g500 0.0005 0.0006 -0.0358 -0.0197 0.0833 -0.0447 0.0672
28 N :g500 -0.0004 -0.0003 0.0162 0.0431 -0.0120 0.0023 -0.0828
29 N :g500 0.0005 0.0006 -0.0358 -0.0197 0.0833 0.0447 0.0672
30 N :g500 0.0011 0.0006 -0.0504 -0.0483 0.1016 -0.0000 0.1238
Orbital 8 9 10 11 12
1 N :s -0.1930 -0.1779 -0.0000 -0.1397 0.1560
2 N :s -1.1656 -1.0294 -0.0000 -0.5202 0.1252
3 N :s -18.1215 -19.7079 -0.0000 23.8611 35.1384
4 N :s -178.1421 -15.2817 -0.0000-171.8779 156.4350
5 N :s -21.2870 132.0722 0.0000 -13.1746 42.5812
6 N :pz -0.3846 -0.3926 -0.0000 0.2877 0.5878
7 N :pz 9.1657 -16.1700 -0.0000 -1.9808 -24.5469
8 N :pz 69.0567 65.4221 0.0000 41.7282 -48.8376
9 N :pz 4.5856 -17.0732 -0.0000 1.8032 -6.8240
10 N :dxx 0.0297 0.1538 0.0200 0.0457 -0.0359
11 N :dyy 0.0297 0.1538 -0.0200 0.0457 -0.0359
12 N :dzz 0.1654 -0.0362 -0.0000 0.3548 -0.1101
13 N :dxx 0.9947 -3.0006 1.0171 -0.6948 -3.2475
14 N :dyy 0.9947 -3.0006 -1.0171 -0.6948 -3.2475
15 N :dzz -4.7661 -1.0819 -0.0000 1.4353 9.1991
16 N :dxx -0.6741 -14.7758 1.3578 2.0724 -2.6778
17 N :dyy -0.6741 -14.7758 -1.3578 2.0724 -2.6778
18 N :dzz -6.6438 -14.6446 -0.0000 -0.5173 2.4844
19 N :fxxz -0.1340 0.1429 -0.1360 0.2813 0.3792
20 N :fyyz -0.1340 0.1429 0.1360 0.2813 0.3792
21 N :fzzz -0.0190 -0.0142 -0.0000 0.0236 0.0406
22 N :fxxz -1.0566 -7.6941 -1.1076 3.4758 -0.0999
23 N :fyyz -1.0566 -7.6941 1.1076 3.4758 -0.0999
24 N :fzzz -0.8267 -7.4480 -0.0000 0.5706 -1.1779
25 N :g500 -0.0230 0.1367 -0.0051 0.0630 0.1054
26 N :g500 -0.0460 0.2734 0.0000 0.1259 0.2108
27 N :g500 0.1594 -0.1217 0.1002 0.0485 -0.3155
28 N :g500 -0.0230 0.1367 0.0051 0.0630 0.1054
29 N :g500 0.1594 -0.1217 -0.1002 0.0485 -0.3155
30 N :g500 0.2047 -0.2300 -0.0000 0.2005 -0.4035
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.1189 -0.5150 0.5482 -0.8805 0.0000 0.6502 0.6357
2 N :px 0.9354 1.5914 1.3055 -6.0609 -0.0000 -8.2900 -13.0617
3 N :px 3.9553 8.6537 30.9479 67.6245 -0.0000 1.0232 76.9408
4 N :px 4.1936 4.3416 4.2875 2.5014 -0.0000 -2.4624 0.9208
5 N :dxz 0.0193 0.0004 0.0316 -0.1135 -0.0000 -0.0628 -0.3012
6 N :dxz -1.1462 -2.1661 -4.1921 -3.0794 0.0000 6.2432 2.9697
7 N :dxz -1.4991 -3.2608 -7.6896 -10.6650 0.0000 2.4177 -9.8887
8 N :fxxx -0.0171 -0.0331 -0.0792 -0.1110 -0.0027 0.0643 -0.0522
9 N :fxyy -0.0171 -0.0331 -0.0792 -0.1110 0.0081 0.0643 -0.0522
10 N :fxzz 0.0562 0.1035 0.1539 -0.0264 -0.0000 -0.3701 -0.4349
11 N :fxxx -0.0100 -0.1032 -1.0944 -4.1327 -0.3241 -1.1475 -6.2006
12 N :fxyy -0.0100 -0.1032 -1.0944 -4.1327 0.9723 -1.1475 -6.2006
13 N :fxzz 0.1748 0.2764 -0.2405 -3.0683 -0.0000 -2.4891 -4.9495
14 N :g500 0.0583 0.0968 0.1236 -0.1762 0.0505 -0.4089 -0.5946
15 N :g500 0.0583 0.0968 0.1236 -0.1762 -0.1515 -0.4089 -0.5946
16 N :g500 0.0377 0.0598 0.0769 -0.1163 -0.0000 -0.2242 -0.4574
Orbital 8 9 10
1 N :px -1.2046 0.0000 2.1416
2 N :px -22.8315 -0.0000 -7.2350
3 N :px 22.5085 -0.0000 -23.1795
4 N :px -1.4073 -0.0000 -1.5470
5 N :dxz -0.3300 -0.0000 0.0026
6 N :dxz 19.3398 0.0000 9.2989
7 N :dxz 0.1033 0.0000 3.7330
8 N :fxxx 0.2309 -0.0144 0.1784
9 N :fxyy 0.2309 0.0433 0.1784
10 N :fxzz -1.0797 -0.0000 -0.2976
11 N :fxxx -3.5681 -0.2581 1.3183
12 N :fxyy -3.5681 0.7743 1.3183
13 N :fxzz -5.0894 -0.0000 -0.1923
14 N :g500 -1.1936 0.2564 -0.7681
15 N :g500 -1.1936 -0.7692 -0.7681
16 N :g500 -0.7869 -0.0000 -0.1192
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.1189 0.5150 0.5482 -0.8805 -0.0000 0.6502 0.6357
2 N :py 0.9354 -1.5914 1.3055 -6.0609 0.0000 -8.2900 -13.0617
3 N :py 3.9553 -8.6537 30.9479 67.6245 0.0000 1.0232 76.9408
4 N :py 4.1936 -4.3416 4.2875 2.5014 0.0000 -2.4624 0.9208
5 N :dyz 0.0193 -0.0004 0.0316 -0.1135 -0.0000 -0.0628 -0.3012
6 N :dyz -1.1462 2.1661 -4.1921 -3.0794 -0.0000 6.2432 2.9697
7 N :dyz -1.4991 3.2608 -7.6896 -10.6650 -0.0000 2.4177 -9.8887
8 N :fxxy -0.0171 0.0331 -0.0792 -0.1110 0.0081 0.0643 -0.0522
9 N :fyyy -0.0171 0.0331 -0.0792 -0.1110 -0.0027 0.0643 -0.0522
10 N :fyzz 0.0562 -0.1035 0.1539 -0.0264 0.0000 -0.3701 -0.4349
11 N :fxxy -0.0100 0.1032 -1.0944 -4.1327 0.9723 -1.1475 -6.2006
12 N :fyyy -0.0100 0.1032 -1.0944 -4.1327 -0.3241 -1.1475 -6.2006
13 N :fyzz 0.1748 -0.2764 -0.2405 -3.0683 0.0000 -2.4891 -4.9495
14 N :g500 0.0583 -0.0968 0.1236 -0.1762 -0.1515 -0.4089 -0.5946
15 N :g500 0.0583 -0.0968 0.1236 -0.1762 0.0505 -0.4089 -0.5946
16 N :g500 0.0377 -0.0598 0.0769 -0.1163 0.0000 -0.2242 -0.4574
Orbital 8 9 10
1 N :py -1.2046 -0.0000 2.1416
2 N :py -22.8315 0.0000 -7.2350
3 N :py 22.5085 0.0000 -23.1795
4 N :py -1.4073 0.0000 -1.5470
5 N :dyz -0.3300 0.0000 0.0026
6 N :dyz 19.3398 -0.0000 9.2989
7 N :dyz 0.1033 -0.0000 3.7330
8 N :fxxy 0.2309 0.0433 0.1784
9 N :fyyy 0.2309 -0.0144 0.1784
10 N :fyzz -1.0797 0.0000 -0.2976
11 N :fxxy -3.5681 0.7743 1.3183
12 N :fyyy -3.5681 -0.2581 1.3183
13 N :fyzz -5.0894 0.0000 -0.1923
14 N :g500 -1.1936 -0.7692 -0.7681
15 N :g500 -1.1936 0.2564 -0.7681
16 N :g500 -0.7869 0.0000 -0.1192
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.0504 0.0400 0.1842 -0.0913 0.0000 0.0141 1.1677
2 N :dxy 0.7502 2.0342 3.8519 6.9443 -0.0000 -0.0867 -21.4855
3 N :dxy 2.8672 2.7157 1.8348 1.3228 -0.0000 0.9347 -1.0930
4 N :fxyz -0.0975 -0.2721 -0.3927 -0.7960 0.0000 -0.8665 3.5767
5 N :fxyz -0.8286 -2.2153 -2.5168 -2.1349 0.0000 -1.3833 3.4319
6 N :g500 0.0046 -0.0101 0.0496 -0.4070 0.2858 0.3675 1.5546
7 N :g500 0.0046 -0.0101 0.0496 -0.4070 -0.2858 0.3675 1.5546
8 N :g500 0.0894 0.2004 0.2899 0.5835 -0.0000 0.6615 0.2784
Orbital 8
1 N :dxy -5.1943
2 N :dxy 28.1049
3 N :dxy -0.0867
4 N :fxyz -0.3065
5 N :fxyz -2.3131
6 N :g500 -2.5819
7 N :g500 -2.5819
8 N :g500 -2.2602
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.28 seconds
Date and time (Linux) : Thu Jan 23 20:05:24 2020
Host name : nazare023.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -16.0613
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5276
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 : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -104.8915114522625203
Iter. 1: Coupled cluster CC2 energy : -104.8915068779378004
Iter. 2: Coupled cluster CC2 energy : -104.8925539365190929
Iter. 3: Coupled cluster CC2 energy : -104.8926576899874590
Iter. 4: Coupled cluster CC2 energy : -104.8926279727203053
Iter. 5: Coupled cluster CC2 energy : -104.8926274843722126
Iter. 6: Coupled cluster CC2 energy : -104.8926290540405262
Iter. 7: Coupled cluster CC2 energy : -104.8926290196953630
Iter. 8: Coupled cluster CC2 energy : -104.8926289682253383
Iter. 9: Coupled cluster CC2 energy : -104.8926289721534175
CC2 energy converged to within 0.10D-07 is -104.892628972153
Final 2-norm of the CC vector function: 4.84850098D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.5582614670
Total MP2 energy: -104.8915114523
Total CC2 energy: -104.8926289722
+--------------------------------------------+
! 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: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5420608048 14.7502248245
2 0.5680044336 15.4561868762
3 0.6614646211 17.9993679455
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.350568167357366
@@ 1 2 -104.324624538534394
@@ 1 3 -104.231164351073772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9779 %
Double Excitation Contribution : 4.0221 %
||T1||/||T2|| : 4.8849
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 | | 0.950329 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.082813 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.049983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8729 %
Double Excitation Contribution : 3.1271 %
||T1||/||T2|| : 5.5658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.959800 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.082295 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.064487 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.045580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196848
Printed all double excitations greater than 0.035367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1984 %
Double Excitation Contribution : 4.8016 %
||T1||/||T2|| : 4.4527
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 | | 0.943477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.102216 |
| 1 1 1 1 | 4 2 2 2 | 31 29 | 494 | 0.047547 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.064362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.195139
Printed all double excitations greater than 0.043825
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4771059489 12.9827132851
2 0.5522822805 15.0283653260
3 0.6488981510 17.6574169012
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.415523023226356
@@ 1 2 -104.340346691690044
@@ 1 3 -104.243730821109878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2351 %
Double Excitation Contribution (+/-): 0.2601 % / 0.5048 %
||T1||/||T2|| : 11.3902
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 | | 0.826422 |
| 5 5 | 1 1 | 85 | | -0.521422 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 31 28 | (-) 493 | 0.018124 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.020988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7797 %
Double Excitation Contribution (+/-): 0.3271 % / 0.8932 %
||T1||/||T2|| : 8.9970
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 | | 0.514068 |
| 1 1 | 2 2 | 29 | | -0.268037 |
| 5 5 | 1 1 | 85 | | 0.798641 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.044130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5545 %
Double Excitation Contribution (+/-): 0.3850 % / 1.0605 %
||T1||/||T2|| : 8.2571
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 | | 0.943197 |
| 5 5 | 1 1 | 85 | | 0.245880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.039786 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.035498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024046
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 67
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5223402242 14.2136005286
2 0.6049879338 16.4625591100
3 0.9775094281 26.5993846171
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.370288747968615
@@ 2 2 -104.287641038318540
@@ 2 3 -103.915119544044458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5316 %
Double Excitation Contribution : 4.4684 %
||T1||/||T2|| : 4.6238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.964798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.100760 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.059631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195481
Printed all double excitations greater than 0.042277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9225 %
Double Excitation Contribution : 3.0775 %
||T1||/||T2|| : 5.6120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.968945 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.063163 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.060315 |
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.044144 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.043965 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.035571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1998 %
Double Excitation Contribution : 2.8002 %
||T1||/||T2|| : 5.8917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 2 1 | 67 | | 0.957222 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.041453 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.053268 |
| 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.042818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033468
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 67
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5042951400 13.7225688102
2 0.5634599411 15.3325249451
3 0.9000471173 24.4915279153
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.388333832137334
@@ 2 2 -104.329169031018765
@@ 2 3 -103.992581854875425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8951 %
Double Excitation Contribution (+/-): 0.2821 % / 0.8227 %
||T1||/||T2|| : 9.4610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.896238 |
| 6 5 | 1 1 | 66 | | 0.397886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033633 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.025580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0584 %
Double Excitation Contribution (+/-): 0.2452 % / 0.6964 %
||T1||/||T2|| : 10.2567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.397407 |
| 6 5 | 1 1 | 66 | | 0.867335 |
| 6 5 | 2 1 | 67 | | -0.269266 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.030357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2127 %
Double Excitation Contribution (+/-): 0.1944 % / 0.5929 %
||T1||/||T2|| : 11.2259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.285925 |
| 6 5 | 2 1 | 67 | | 0.931351 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.026695 |
| 2 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.017774 |
| 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.018144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017746
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 67
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5223402239 14.2136005221
2 0.6049879338 16.4625591090
3 0.9775094281 26.5993846169
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.370288748206974
@@ 3 2 -104.287641038355588
@@ 3 3 -103.915119544054349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5316 %
Double Excitation Contribution : 4.4684 %
||T1||/||T2|| : 4.6238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.964798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.100760 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.059631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195481
Printed all double excitations greater than 0.042277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9225 %
Double Excitation Contribution : 3.0775 %
||T1||/||T2|| : 5.6120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.968945 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.063163 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.060315 |
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.044144 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.035571 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.043965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1998 %
Double Excitation Contribution : 2.8002 %
||T1||/||T2|| : 5.8917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 2 1 | 67 | | 0.957222 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.041453 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | -0.053268 |
| 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | 0.042818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197180
Printed all double excitations greater than 0.033468
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 67
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5042951400 13.7225688087
2 0.5634599411 15.3325249435
3 0.9000471173 24.4915279147
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.388333832192117
@@ 3 2 -104.329169031079218
@@ 3 3 -103.992581854898859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8951 %
Double Excitation Contribution (+/-): 0.2821 % / 0.8227 %
||T1||/||T2|| : 9.4610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.896238 |
| 7 5 | 1 1 | 66 | | 0.397886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.033633 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.025580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0584 %
Double Excitation Contribution (+/-): 0.2452 % / 0.6964 %
||T1||/||T2|| : 10.2567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.397407 |
| 7 5 | 1 1 | 66 | | 0.867335 |
| 7 5 | 2 1 | 67 | | 0.269266 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.030357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2127 %
Double Excitation Contribution (+/-): 0.1944 % / 0.5929 %
||T1||/||T2|| : 11.2259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | -0.285925 |
| 7 5 | 2 1 | 67 | | 0.931351 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.026695 |
| 3 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.017774 |
| 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.018144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017746
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9282214464 25.2581904089
2 1.0413982023 28.3378865987
3 1.0459573653 28.4619477332
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.964407525791756
@@ 4 2 -103.851230769840285
@@ 4 3 -103.846671606896351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3558 %
Double Excitation Contribution : 3.6442 %
||T1||/||T2|| : 5.1421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.975025 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.069773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196322
Printed all double excitations greater than 0.038180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9217 %
Double Excitation Contribution : 4.0783 %
||T1||/||T2|| : 4.8497
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 | | 0.687931 |
| 3 2 | 1 1 | 17 | | 0.687931 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.055139 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.041564 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.055139 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.041564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.040390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9760 %
Double Excitation Contribution : 4.0240 %
||T1||/||T2|| : 4.8838
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 | | 0.688627 |
| 3 2 | 1 1 | 17 | | -0.688627 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.055404 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.041744 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.055404 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.041744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040120
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9223887918 25.0994758049
2 1.0352835535 28.1714985418
3 1.0467274979 28.4829041087
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.970240180343083
@@ 4 2 -103.857345418607508
@@ 4 3 -103.845901474244641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9379 %
Double Excitation Contribution (+/-): 0.2635 % / 0.7987 %
||T1||/||T2|| : 9.6515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.985085 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.030959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5385 %
Double Excitation Contribution (+/-): 0.4945 % / 0.9670 %
||T1||/||T2|| : 8.2111
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 | | 0.693938 |
| 3 2 | 1 1 | 17 | | 0.693938 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.027665 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.027665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4559 %
Double Excitation Contribution (+/-): 0.5158 % / 1.0283 %
||T1||/||T2|| : 7.9851
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 | | 0.697553 |
| 3 2 | 1 1 | 17 | | -0.697553 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.028084 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.028084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024852
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5255880906 14.3019794689
2 0.5542103313 15.0808302579
3 0.6620583186 18.0155232769
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.367040881573644
@@ 5 2 -104.338418640862855
@@ 5 3 -104.230570653552334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3029 %
Double Excitation Contribution : 3.6971 %
||T1||/||T2|| : 5.1038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.822117 |
| 5 1 | 1 2 | 29 | | -0.521829 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.053778 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.070698 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.062016 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.081771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196268
Printed all double excitations greater than 0.038456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5751 %
Double Excitation Contribution : 4.4249 %
||T1||/||T2|| : 4.6475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.521704 |
| 1 5 | 2 1 | 90 | | -0.226366 |
| 5 1 | 1 2 | 29 | | 0.787566 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.080185 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.065371 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.053194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195525
Printed all double excitations greater than 0.042071
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7241 %
Double Excitation Contribution : 3.2759 %
||T1||/||T2|| : 5.4338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.953160 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.076933 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.043775 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.064891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196697
Printed all double excitations greater than 0.036199
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4794376999 13.0461634580
2 0.5537438339 15.0681362190
3 0.6517780312 17.7357824254
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.413191272206490
@@ 5 2 -104.338885138223631
@@ 5 3 -104.240850940996680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3948 %
Double Excitation Contribution (+/-): 0.1573 % / 0.4479 %
||T1||/||T2|| : 12.8151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.820509 |
| 5 1 | 1 2 | 29 | | -0.533005 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.006337 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.004722 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003470 |
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003357 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.003866 |
| 5 1 1 1 | 4 1 2 2 | 32 28 | (+) 3137 | 0.004949 |
| 5 1 1 1 | 5 1 2 2 | 33 28 | (-) 3138 | 0.004562 |
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.003369 |
| 5 1 1 1 | 8 1 2 2 | 36 28 | (+) 3141 | -0.005605 |
| 5 1 1 1 | 8 1 2 2 | 36 28 | (-) 3141 | 0.005662 |
| 5 1 1 1 | 11 1 2 2 | 39 28 | (-) 3144 | -0.004084 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.010639 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (+) 3222 | 0.004944 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.009599 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.006234 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.009643 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.007673 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | 0.003764 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005152 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.005074 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007148 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005948 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003357 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.003866 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.013600 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.006908 |
| 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.012881 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.005391 |
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.006749 |
| 7 1 3 1 | 13 1 1 1 | 85 1 | (-) 85 | -0.003129 |
| 7 1 3 1 | 15 1 1 1 | 87 1 | (+) 87 | 0.003299 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.009672 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.007678 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004874 |
| 1 1 5 1 | 3 1 1 2 | 91 28 | (-) 3196 | 0.004458 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.009672 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.007678 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004874 |
| 1 1 5 1 | 18 1 1 2 | 106 28 | (-) 3211 | 0.004458 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | 0.003442 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | 0.004155 |
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.003317 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004908 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003572 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (+) 6385 | -0.003301 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006174 |
| 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | 0.004470 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.007116 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.010651 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | 0.005696 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.007078 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (+) 6636 | -0.003153 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.003875 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.003203 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.005552 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.003203 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.005552 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (+) 8177 | 0.003301 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006174 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.007116 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.010651 |
| 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | 0.004470 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | 0.005696 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.007078 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (+) 8428 | -0.003153 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.003875 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004908 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003572 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.007760 |
| 5 5 1 5 | 22 3 1 1 | 22 87 | (-) 9912 | -0.004300 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.004265 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.007760 |
| 5 5 1 5 | 9 3 2 1 | 37 87 | (-) 9927 | -0.004300 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.004265 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.009397 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.011453 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008300 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009302 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006723 |
| 5 5 1 5 | 2 10 2 1 | 30 94 | (-) 10725 | 0.003217 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005576 |
| 6 5 2 5 | 14 6 1 1 | 70 90 | (-) 10305 | 0.003443 |
| 7 5 3 5 | 11 2 1 1 | 83 86 | (-) 9858 | -0.003280 |
| 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.004729 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005462 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.009290 |
| 1 5 5 5 | 24 2 1 1 | 112 86 | (-) 9887 | -0.006676 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.007907 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.006204 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.003954 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.009211 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.010569 |
| 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005834 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.004321 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.003491 |
| 6 1 1 2 | 4 3 1 1 | 4 33 | (+) 15540 | 0.003349 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.009378 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.007560 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004079 |
| 5 1 2 2 | 8 2 1 1 | 40 32 | (+) 15493 | 0.003616 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | 0.003425 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.004916 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005719 |
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.004509 |
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.006160 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.007437 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.003425 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.004321 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.009378 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.007560 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004079 |
| 7 1 1 3 | 8 2 2 1 | 24 40 | (+) 22864 | 0.003616 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.003491 |
| 3 1 5 3 | 3 2 1 1 | 71 40 | (+) 22911 | 0.003349 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004916 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.005719 |
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.004509 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | 0.003425 |
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.006160 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.007437 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.003425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.003112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5727 %
Double Excitation Contribution (+/-): 0.3691 % / 1.0583 %
||T1||/||T2|| : 8.3103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.542015 |
| 1 5 | 2 1 | 90 | | -0.254528 |
| 5 1 | 1 2 | 29 | | 0.783490 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.044031 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.029470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0209 %
Double Excitation Contribution (+/-): 0.2361 % / 0.7430 %
||T1||/||T2|| : 10.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.953097 |
| 5 1 | 1 2 | 29 | | 0.228182 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.036137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019790
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5185732385 14.1110956335
2 0.5815385276 15.8244683085
3 0.9266211511 25.2146441587
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.374055733664534
@@ 6 2 -104.311090444511919
@@ 6 3 -103.966007821088212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9056 %
Double Excitation Contribution : 3.0944 %
||T1||/||T2|| : 5.5961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.937925 |
| 6 1 | 1 2 | 17 | | 0.282742 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.050036 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.064533 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.050577 |
| 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.037413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8288 %
Double Excitation Contribution : 4.1712 %
||T1||/||T2|| : 4.7931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.287559 |
| 6 1 | 1 2 | 17 | | 0.906784 |
| 6 1 | 2 2 | 18 | | -0.210979 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.053784 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.085434 |
| 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.042652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4617 %
Double Excitation Contribution : 3.5383 %
||T1||/||T2|| : 5.2213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.206432 |
| 6 1 | 2 2 | 18 | | 0.936902 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 7 24 2 1 | 23 24 | 11247 | -0.044022 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.042429 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.059171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196430
Printed all double excitations greater than 0.037621
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5094387044 13.8625323158
2 0.5659223110 15.3995294382
3 0.8936774507 24.3182004717
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.383190267791420
@@ 6 2 -104.326706661130260
@@ 6 3 -103.998951521419443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2314 %
Double Excitation Contribution (+/-): 0.1794 % / 0.5892 %
||T1||/||T2|| : 11.3626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.885917 |
| 6 1 | 1 2 | 17 | | 0.426436 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.027754 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.020735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7556 %
Double Excitation Contribution (+/-): 0.3214 % / 0.9230 %
||T1||/||T2|| : 8.9083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.439617 |
| 6 1 | 1 2 | 17 | | 0.844539 |
| 6 1 | 2 2 | 18 | | -0.267550 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.025507 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.033200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8182 %
Double Excitation Contribution (+/-): 0.3005 % / 0.8814 %
||T1||/||T2|| : 9.1442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.283588 |
| 6 1 | 2 2 | 18 | | 0.928323 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.027716 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.023921 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.025536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021742
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5185732384 14.1110956312
2 0.5815385275 15.8244683056
3 0.9266211510 25.2146441559
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.374055733748975
@@ 7 2 -104.311090444621186
@@ 7 3 -103.966007821192008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9056 %
Double Excitation Contribution : 3.0944 %
||T1||/||T2|| : 5.5961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.937925 |
| 7 1 | 1 2 | 17 | | 0.282742 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.050036 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.064533 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.050577 |
| 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.037413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196881
Printed all double excitations greater than 0.035182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8288 %
Double Excitation Contribution : 4.1712 %
||T1||/||T2|| : 4.7931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.287559 |
| 7 1 | 1 2 | 17 | | 0.906784 |
| 7 1 | 2 2 | 18 | | 0.210979 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.053784 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.085434 |
| 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.042652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4617 %
Double Excitation Contribution : 3.5383 %
||T1||/||T2|| : 5.2213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | -0.206432 |
| 7 1 | 2 2 | 18 | | 0.936902 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 7 24 2 1 | 23 24 | 15729 | -0.044022 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.042429 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.059171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196430
Printed all double excitations greater than 0.037621
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5094387043 13.8625323145
2 0.5659223110 15.3995294366
3 0.8936774507 24.3182004706
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.383190267840277
@@ 7 2 -104.326706661191054
@@ 7 3 -103.998951521458707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2314 %
Double Excitation Contribution (+/-): 0.1794 % / 0.5892 %
||T1||/||T2|| : 11.3626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.885917 |
| 7 1 | 1 2 | 17 | | 0.426436 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.027754 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.020735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7556 %
Double Excitation Contribution (+/-): 0.3214 % / 0.9230 %
||T1||/||T2|| : 8.9083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.439617 |
| 7 1 | 1 2 | 17 | | 0.844539 |
| 7 1 | 2 2 | 18 | | 0.267550 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.025507 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.033200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8182 %
Double Excitation Contribution (+/-): 0.3005 % / 0.8814 %
||T1||/||T2|| : 9.1442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | -0.283588 |
| 7 1 | 2 2 | 18 | | 0.928323 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.027716 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.023921 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.025536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021742
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9376749506 25.5154333451
2 1.0953946380 29.8072043550
3 1.0973987348 29.8617386038
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.954954021545134
@@ 8 2 -103.797234334195679
@@ 8 3 -103.795230237367278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4674 %
Double Excitation Contribution : 2.5326 %
||T1||/||T2|| : 6.2036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.984123 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.031971 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.031971 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.038200 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.044783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197451
Printed all double excitations greater than 0.031828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0179 %
Double Excitation Contribution : 3.9821 %
||T1||/||T2|| : 4.9104
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 | 33 | | 0.668794 |
| 7 2 | 1 1 | 17 | | 0.668794 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.051169 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.051169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.195977
Printed all double excitations greater than 0.039910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1749 %
Double Excitation Contribution : 3.8251 %
||T1||/||T2|| : 5.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.667356 |
| 7 2 | 1 1 | 17 | | -0.667356 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.050934 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.039686 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.050934 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.039686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.196138
Printed all double excitations greater than 0.039115
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9236830810 25.1346952062
2 1.0858318451 29.5469875238
3 1.0981116058 29.8811368098
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.968945891121663
@@ 8 2 -103.806797127076692
@@ 8 3 -103.794517366390807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3464 %
Double Excitation Contribution (+/-): 0.1414 % / 0.5123 %
||T1||/||T2|| : 12.3284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.986457 |
+-----------------------------------------------------------------------------+
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.021873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6532 %
Double Excitation Contribution (+/-): 0.4521 % / 0.8947 %
||T1||/||T2|| : 8.5587
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 | 33 | | 0.663727 |
| 6 3 | 2 1 | 34 | | -0.210508 |
| 7 2 | 1 1 | 17 | | 0.663727 |
| 7 2 | 2 1 | 18 | | 0.210508 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.024788 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.024788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5048 %
Double Excitation Contribution (+/-): 0.4999 % / 0.9953 %
||T1||/||T2|| : 8.1168
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 | 33 | | 0.675513 |
| 7 2 | 1 1 | 17 | | -0.675513 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.025796 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.025796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.024455
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -104.8926289721534175
Iter. 1: Coupled cluster CCSD energy : -104.8977334080061894
Iter. 2: Coupled cluster CCSD energy : -104.9011315057241944
Iter. 3: Coupled cluster CCSD energy : -104.9012079856624240
Iter. 4: Coupled cluster CCSD energy : -104.9011724231748985
Iter. 5: Coupled cluster CCSD energy : -104.9011787138516780
Iter. 6: Coupled cluster CCSD energy : -104.9011793518087075
Iter. 7: Coupled cluster CCSD energy : -104.9011792509551100
Iter. 8: Coupled cluster CCSD energy : -104.9011793167716036
Iter. 9: Coupled cluster CCSD energy : -104.9011793322834620
Iter. 10: Coupled cluster CCSD energy : -104.9011793328077147
CCSD energy converged to within 0.10D-07 is -104.901179332808
Final 2-norm of the CC vector function: 2.49551014D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.5582614670
Total RSTAR energy: -104.8926289722
Total CCSD energy: -104.9011793328
+--------------------------------------------+
! 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: 29805
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 0.5469478761 14.8832087987
2 0.5695834172 15.4991532039
3 0.6676442176 18.1675233209
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.354231456731895
@@ 1 2 -104.331595915648919
@@ 1 3 -104.233535115198393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7695 %
Double Excitation Contribution : 4.2305 %
||T1||/||T2|| : 4.7579
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 | | 0.949537 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.081967 |
| 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.042864 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.053448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.195724
Printed all double excitations greater than 0.041136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3510 %
Double Excitation Contribution : 3.6490 %
||T1||/||T2|| : 5.1386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.958150 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.086769 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.067542 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.048144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.196317
Printed all double excitations greater than 0.038204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1602 %
Double Excitation Contribution : 4.8398 %
||T1||/||T2|| : 4.4342
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 | | 0.940639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.099774 |
| 1 1 1 1 | 4 2 2 2 | 31 29 | 494 | 0.053704 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.062207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.195100
Printed all double excitations greater than 0.043999
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
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 0.4777685967 13.0007448494
2 0.5555261053 15.1166342912
3 0.6531183217 17.7722535853
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.423410736065875
@@ 1 2 -104.345653227463188
@@ 1 3 -104.248061011146106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2004 %
Double Excitation Contribution (+/-): 0.2610 % / 0.5386 %
||T1||/||T2|| : 11.1381
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 | | 0.817583 |
| 5 5 | 1 1 | 85 | | -0.533042 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.025787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7337 %
Double Excitation Contribution (+/-): 0.2799 % / 0.9864 %
||T1||/||T2|| : 8.8302
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 | | 0.528602 |
| 1 1 | 2 2 | 29 | | -0.279306 |
| 5 5 | 1 1 | 85 | | 0.784972 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.046330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5872 %
Double Excitation Contribution (+/-): 0.3168 % / 1.0960 %
||T1||/||T2|| : 8.3534
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 | | 0.938909 |
| 5 5 | 1 1 | 85 | | 0.256835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.038184 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.037259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023773
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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 0.5252828954 14.2936746859
2 0.6053796344 16.4732178235
3 0.9753063533 26.5394359011
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.375896437398382
@@ 2 2 -104.295799698447297
@@ 2 3 -103.925872979541893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3152 %
Double Excitation Contribution : 4.6848 %
||T1||/||T2|| : 4.5106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.961757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.098983 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.044604 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.062365 |
| 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.043815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195259
Printed all double excitations greater than 0.043289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3194 %
Double Excitation Contribution : 3.6806 %
||T1||/||T2|| : 5.1156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.963416 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.067415 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.066207 |
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.049347 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.045849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196285
Printed all double excitations greater than 0.038370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0941 %
Double Excitation Contribution : 3.9059 %
||T1||/||T2|| : 4.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 2 1 | 67 | | 0.951146 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.040225 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.074305 |
| 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.052231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196055
Printed all double excitations greater than 0.039526
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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 0.5045153273 13.7285604117
2 0.5648339077 15.3699124763
3 0.8988529948 24.4590341910
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.396664005481725
@@ 2 2 -104.336345425142113
@@ 2 3 -104.002326337961506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8327 %
Double Excitation Contribution (+/-): 0.2454 % / 0.9219 %
||T1||/||T2|| : 9.2015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.886392 |
| 6 5 | 1 1 | 66 | | 0.416173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.034544 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9632 %
Double Excitation Contribution (+/-): 0.2207 % / 0.8161 %
||T1||/||T2|| : 9.7699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.420159 |
| 6 5 | 1 1 | 66 | | 0.855472 |
| 6 5 | 2 1 | 67 | | -0.270425 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9858 %
Double Excitation Contribution (+/-): 0.2002 % / 0.8140 %
||T1||/||T2|| : 9.8792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.290443 |
| 6 5 | 2 1 | 67 | | 0.928606 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.021211 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033481 |
| 2 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.022197 |
| 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.030082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020142
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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 0.5252828955 14.2936746875
2 0.6053796344 16.4732178241
3 0.9753063533 26.5394359017
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.375896437339534
@@ 3 2 -104.295799698425768
@@ 3 3 -103.925872979521728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3152 %
Double Excitation Contribution : 4.6848 %
||T1||/||T2|| : 4.5106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.961757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.098983 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.044604 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.062365 |
| 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.043815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195259
Printed all double excitations greater than 0.043289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3194 %
Double Excitation Contribution : 3.6806 %
||T1||/||T2|| : 5.1156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.963416 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.067415 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.066207 |
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.049347 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.045849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196285
Printed all double excitations greater than 0.038370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0941 %
Double Excitation Contribution : 3.9059 %
||T1||/||T2|| : 4.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 2 1 | 67 | | 0.951146 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.040225 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | -0.074305 |
| 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | 0.052231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196055
Printed all double excitations greater than 0.039526
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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 0.5045153274 13.7285604130
2 0.5648339077 15.3699124777
3 0.8988529949 24.4590341916
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.396664005433834
@@ 3 2 -104.336345425089632
@@ 3 3 -104.002326337940900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8327 %
Double Excitation Contribution (+/-): 0.2454 % / 0.9219 %
||T1||/||T2|| : 9.2015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.886392 |
| 7 5 | 1 1 | 66 | | 0.416173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.034544 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9632 %
Double Excitation Contribution (+/-): 0.2207 % / 0.8161 %
||T1||/||T2|| : 9.7699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.420159 |
| 7 5 | 1 1 | 66 | | 0.855472 |
| 7 5 | 2 1 | 67 | | 0.270425 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.033608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9858 %
Double Excitation Contribution (+/-): 0.2002 % / 0.8140 %
||T1||/||T2|| : 9.8792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | -0.290443 |
| 7 5 | 2 1 | 67 | | 0.928606 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | 0.021211 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.033481 |
| 3 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.022197 |
| 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.030082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020142
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
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 0.9238363656 25.1388662922
2 1.0443878918 28.4192401891
3 1.0484689974 28.5302927216
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.977342967179410
@@ 4 2 -103.856791440966049
@@ 4 3 -103.852710335365330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4312 %
Double Excitation Contribution : 4.5688 %
||T1||/||T2|| : 4.5703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.970561 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.078725 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.045186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195378
Printed all double excitations greater than 0.042749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5844 %
Double Excitation Contribution : 4.4156 %
||T1||/||T2|| : 4.6526
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 | | 0.686096 |
| 3 2 | 1 1 | 17 | | 0.686096 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.049816 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.042090 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049816 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.042090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195535
Printed all double excitations greater than 0.042027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5517 %
Double Excitation Contribution : 4.4483 %
||T1||/||T2|| : 4.6347
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 | | 0.686374 |
| 3 2 | 1 1 | 17 | | -0.686374 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049742 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195501
Printed all double excitations greater than 0.042182
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
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 0.9180314391 24.9809062074
2 1.0374453790 28.2303248037
3 1.0492303192 28.5510093410
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.983147893662760
@@ 4 2 -103.863733953847458
@@ 4 3 -103.851949013590342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7160 %
Double Excitation Contribution (+/-): 0.2595 % / 1.0245 %
||T1||/||T2|| : 8.7681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.984264 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.035079 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.022740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.2303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5127 %
Double Excitation Contribution (+/-): 0.4109 % / 1.0764 %
||T1||/||T2|| : 8.1384
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 | | 0.693342 |
| 3 2 | 1 1 | 17 | | 0.693342 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.025689 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4316 %
Double Excitation Contribution (+/-): 0.4237 % / 1.1447 %
||T1||/||T2|| : 7.9222
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 | | 0.696713 |
| 3 2 | 1 1 | 17 | | -0.696713 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025575 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025047
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
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 0.5254296988 14.2976694094
2 0.5597411107 15.2313304208
3 0.6633809200 18.0515130911
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.375749634006780
@@ 5 2 -104.341438222127039
@@ 5 3 -104.237798412829761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5533 %
Double Excitation Contribution : 4.4467 %
||T1||/||T2|| : 4.6356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.842453 |
| 5 1 | 1 2 | 29 | | -0.480280 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.052563 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.067037 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.073428 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.096207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195503
Printed all double excitations greater than 0.042175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3809 %
Double Excitation Contribution : 4.6191 %
||T1||/||T2|| : 4.5441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.473398 |
| 1 5 | 2 1 | 90 | | -0.251605 |
| 5 1 | 1 2 | 29 | | 0.808311 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.078778 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.067698 |
| 6 1 2 1 | 6 1 1 2 | 62 28 | 3167 | 0.044560 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.045011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1935 %
Double Excitation Contribution : 3.8065 %
||T1||/||T2|| : 5.0270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.942889 |
| 5 1 | 1 2 | 29 | | 0.223787 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.083062 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.043007 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.068718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196157
Printed all double excitations greater than 0.039020
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
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 0.4795739327 13.0498705403
2 0.5583730336 15.1941031502
3 0.6531439488 17.7729509352
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.421605400088225
@@ 5 2 -104.342806299191906
@@ 5 3 -104.248035384006428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3302 %
Double Excitation Contribution (+/-): 0.1329 % / 0.5369 %
||T1||/||T2|| : 12.1776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.827596 |
| 5 1 | 1 2 | 29 | | -0.520296 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004520 |
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.004156 |
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003466 |
| 5 1 1 1 | 4 1 2 2 | 32 28 | (+) 3137 | 0.004116 |
| 5 1 1 1 | 5 1 2 2 | 33 28 | (-) 3138 | 0.003738 |
| 5 1 1 1 | 8 1 2 2 | 36 28 | (+) 3141 | -0.004898 |
| 5 1 1 1 | 8 1 2 2 | 36 28 | (-) 3141 | 0.005502 |
| 5 1 1 1 | 11 1 2 2 | 39 28 | (-) 3144 | -0.003987 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.011475 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (+) 3222 | 0.004582 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.010100 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.005625 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010498 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.008428 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | 0.003465 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 3226 | -0.003442 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005886 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.003847 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007247 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.006453 |
| 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003366 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.014134 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.005954 |
| 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.012925 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.006770 |
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.006987 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008334 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006769 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004444 |
| 1 1 5 1 | 3 1 1 2 | 91 28 | (-) 3196 | 0.004104 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.008334 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006769 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004444 |
| 1 1 5 1 | 18 1 1 2 | 106 28 | (-) 3211 | 0.004104 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | 0.004206 |
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.003693 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.005059 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003804 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.003433 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.007073 |
| 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | 0.005167 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.006776 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.011712 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | 0.005387 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.007780 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004232 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.006055 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.003433 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.006055 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.007073 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006776 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.011712 |
| 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | 0.005167 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | 0.005387 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.007780 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004232 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.005059 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003804 |
| 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | 0.004624 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.007936 |
| 5 5 1 5 | 22 3 1 1 | 22 87 | (-) 9912 | -0.003700 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.004593 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.007936 |
| 5 5 1 5 | 9 3 2 1 | 37 87 | (-) 9927 | -0.003700 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.004593 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.012427 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.013271 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.009569 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.011078 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.007038 |
| 5 5 1 5 | 2 10 2 1 | 30 94 | (-) 10725 | 0.003826 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.006810 |
| 6 5 2 5 | 14 6 1 1 | 70 90 | (-) 10305 | 0.003565 |
| 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.005110 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.006313 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.013580 |
| 1 5 5 5 | 24 2 1 1 | 112 86 | (-) 9887 | -0.007209 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010543 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.006335 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.005221 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.009185 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.010705 |
| 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005414 |
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004047 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003999 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.006445 |
| 2 2 5 1 | 10 3 1 2 | 78 18 | (-) 14369 | 0.003419 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003556 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.007754 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006338 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003442 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | 0.003732 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.006473 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.007776 |
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.005666 |
| 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.003728 |
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.005737 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.007221 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.003732 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003999 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006445 |
| 7 3 1 1 | 3 4 1 2 | 3 19 | (-) 21100 | 0.003419 |
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | 0.004047 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.007754 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006338 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003442 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003556 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.006473 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.007776 |
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.005666 |
| 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.003728 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | 0.003732 |
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.005737 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.007221 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.003732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6004 %
Double Excitation Contribution (+/-): 0.2919 % / 1.1077 %
||T1||/||T2|| : 8.3933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.524701 |
| 1 5 | 2 1 | 90 | | -0.283746 |
| 5 1 | 1 2 | 29 | | 0.784877 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.041005 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.028944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9194 %
Double Excitation Contribution (+/-): 0.2046 % / 0.8760 %
||T1||/||T2|| : 9.5675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.942776 |
| 5 1 | 1 2 | 29 | | 0.257411 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.021023 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.040378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020791
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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 0.5177012190 14.0873667751
2 0.5852509040 15.9254872067
3 0.9284713220 25.2649898718
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.383478113848881
@@ 6 2 -104.315928428856097
@@ 6 3 -103.972708010774468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2345 %
Double Excitation Contribution : 3.7655 %
||T1||/||T2|| : 5.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.935603 |
| 6 1 | 1 2 | 17 | | 0.277403 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.050204 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.040980 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.069951 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.058741 |
| 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.042588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196198
Printed all double excitations greater than 0.038810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6265 %
Double Excitation Contribution : 4.3735 %
||T1||/||T2|| : 4.6760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.281524 |
| 6 1 | 1 2 | 17 | | 0.904767 |
| 6 1 | 2 2 | 18 | | -0.223508 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.053359 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.085277 |
| 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.046981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195578
Printed all double excitations greater than 0.041826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1469 %
Double Excitation Contribution : 3.8531 %
||T1||/||T2|| : 4.9953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.222880 |
| 6 1 | 2 2 | 18 | | 0.930950 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 12 11 1 1 | 84 41 | 4684 | -0.040623 |
| 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.046769 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.040412 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.059426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039259
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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 0.5082218854 13.8294209875
2 0.5682280038 15.4622705289
3 0.8946737502 24.3453111590
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.392957447407198
@@ 6 2 -104.332951329057622
@@ 6 3 -104.006505582616057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0935 %
Double Excitation Contribution (+/-): 0.1519 % / 0.7546 %
||T1||/||T2|| : 10.4552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.889640 |
| 6 1 | 1 2 | 17 | | 0.416518 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.033919 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.024864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7279 %
Double Excitation Contribution (+/-): 0.2645 % / 1.0077 %
||T1||/||T2|| : 8.8096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.428067 |
| 6 1 | 1 2 | 17 | | 0.845620 |
| 6 1 | 2 2 | 18 | | -0.281743 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.026793 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.032194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7082 %
Double Excitation Contribution (+/-): 0.2485 % / 1.0433 %
||T1||/||T2|| : 8.7412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.299969 |
| 6 1 | 2 2 | 18 | | 0.921930 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.026288 |
| 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.030860 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.029306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022732
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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 0.5177012190 14.0873667758
2 0.5852509040 15.9254872073
3 0.9284713220 25.2649898721
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.383478113822733
@@ 7 2 -104.315928428832194
@@ 7 3 -103.972708010761366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2345 %
Double Excitation Contribution : 3.7655 %
||T1||/||T2|| : 5.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.935603 |
| 7 1 | 1 2 | 17 | | 0.277403 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.050204 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.040980 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.069951 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.058741 |
| 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.042588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196198
Printed all double excitations greater than 0.038810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6265 %
Double Excitation Contribution : 4.3735 %
||T1||/||T2|| : 4.6760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.281524 |
| 7 1 | 1 2 | 17 | | 0.904767 |
| 7 1 | 2 2 | 18 | | 0.223508 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.053359 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.085277 |
| 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.046981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195578
Printed all double excitations greater than 0.041826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1469 %
Double Excitation Contribution : 3.8531 %
||T1||/||T2|| : 4.9953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | -0.222880 |
| 7 1 | 2 2 | 18 | | 0.930950 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.046769 |
| 1 1 5 3 | 27 14 1 1 | 115 52 | 5980 | 0.040623 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.040412 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.059426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039259
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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 0.5082218854 13.8294209875
2 0.5682280038 15.4622705303
3 0.8946737502 24.3453111596
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.392957447408634
@@ 7 2 -104.332951329006320
@@ 7 3 -104.006505582595750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0935 %
Double Excitation Contribution (+/-): 0.1519 % / 0.7546 %
||T1||/||T2|| : 10.4552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.889640 |
| 7 1 | 1 2 | 17 | | 0.416518 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.033919 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.024864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7279 %
Double Excitation Contribution (+/-): 0.2645 % / 1.0077 %
||T1||/||T2|| : 8.8096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.428067 |
| 7 1 | 1 2 | 17 | | 0.845620 |
| 7 1 | 2 2 | 18 | | 0.281743 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.026793 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.032194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7082 %
Double Excitation Contribution (+/-): 0.2485 % / 1.0433 %
||T1||/||T2|| : 8.7412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | -0.299969 |
| 7 1 | 2 2 | 18 | | 0.921930 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.026288 |
| 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.030860 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022732
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
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 0.9329993571 25.3882039748
2 1.0977520757 29.8713534978
3 1.1017008549 29.9788052482
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.968179975666644
@@ 8 2 -103.803427257157693
@@ 8 3 -103.799478477869741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2323 %
Double Excitation Contribution : 3.7677 %
||T1||/||T2|| : 5.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.977739 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.044543 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.056439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196196
Printed all double excitations greater than 0.038821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3785 %
Double Excitation Contribution : 4.6215 %
||T1||/||T2|| : 4.5429
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 | 33 | | 0.662234 |
| 7 2 | 1 1 | 17 | | 0.662234 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.044508 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.044508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.195324
Printed all double excitations greater than 0.042995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0643 %
Double Excitation Contribution : 3.9357 %
||T1||/||T2|| : 4.9405
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 | 33 | | 0.663083 |
| 6 3 | 2 1 | 34 | | -0.197435 |
| 7 2 | 1 1 | 17 | | -0.663083 |
| 7 2 | 2 1 | 18 | | -0.197435 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.044183 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.044183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196025
Printed all double excitations greater than 0.039677
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
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 0.9191080773 25.0102030215
2 1.0893605909 29.6430095818
3 1.0999004490 29.9298137117
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.982071255520850
@@ 8 2 -103.811818741921073
@@ 8 3 -103.801278883761299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0645 %
Double Excitation Contribution (+/-): 0.1297 % / 0.8058 %
||T1||/||T2|| : 10.2906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.985580 |
+-----------------------------------------------------------------------------+
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.029223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7153 %
Double Excitation Contribution (+/-): 0.3416 % / 0.9431 %
||T1||/||T2|| : 8.7659
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 | 33 | | 0.659709 |
| 6 3 | 2 1 | 34 | | -0.224137 |
| 7 2 | 1 1 | 17 | | 0.659709 |
| 7 2 | 2 1 | 18 | | 0.224137 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008242 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.007515 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.005624 |
| 6 3 1 1 | 16 1 1 1 | 16 1 | (-) 6226 | -0.004559 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006458 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.005228 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007867 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.008417 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004654 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.012102 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.004986 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.005475 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.007835 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.004541 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004567 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.005693 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.012652 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.007624 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005693 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.013300 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005935 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.011051 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.005618 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.004936 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.004534 |
| 7 2 1 1 | 16 1 1 1 | 16 1 | (-) 12949 | -0.004559 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006458 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | 0.005228 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.012102 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.004986 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005475 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.007835 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004541 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007867 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.008417 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004567 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.012652 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | -0.007624 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004654 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.004936 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004534 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005935 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.011051 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.005618 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.013300 |
| 8 1 1 1 | 1 6 1 2 | 1 33 | (-) 21449 | 0.004748 |
| 8 1 1 1 | 5 6 1 2 | 5 33 | (+) 21453 | 0.005195 |
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.007831 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004931 |
| 8 1 1 1 | 8 6 1 2 | 8 33 | (-) 21456 | 0.004540 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005675 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | -0.005547 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011319 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.010445 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005266 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.017558 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.021980 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007897 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010476 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.013741 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.017013 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.018946 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.011115 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.013920 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.007304 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.009622 |
| 6 1 3 1 | 4 6 1 2 | 36 33 | (-) 21484 | -0.004688 |
| 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.006437 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.007961 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013105 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.012180 |
| 8 2 1 2 | 1 11 1 1 | 1 65 | (-) 23241 | 0.004748 |
| 8 2 1 2 | 5 11 1 1 | 5 65 | (+) 23245 | 0.005195 |
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.007831 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004931 |
| 8 2 1 2 | 8 11 1 1 | 8 65 | (-) 23248 | 0.004540 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.005624 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005266 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013105 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.012180 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005675 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.017558 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.021980 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007897 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010476 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.013741 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.017013 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.005547 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.018946 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.011115 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.013920 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.007304 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.009622 |
| 6 2 3 2 | 4 11 1 1 | 36 65 | (-) 23276 | -0.004688 |
| 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.006437 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007961 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008242 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011319 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007515 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.010445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.004534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3979 %
Double Excitation Contribution (+/-): 0.3943 % / 1.2079 %
||T1||/||T2|| : 7.8369
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 | 33 | | 0.670172 |
| 6 3 | 2 1 | 34 | | -0.202603 |
| 7 2 | 1 1 | 17 | | -0.670172 |
| 7 2 | 2 1 | 18 | | -0.202603 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.008502 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007834 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006147 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006724 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.005394 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.005558 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007978 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (+) 7653 | 0.005103 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.017387 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.005978 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.005558 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.007978 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (+) 7572 | -0.005581 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.020175 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (+) 7573 | -0.005103 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.014850 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.007290 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.010117 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.011907 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.009680 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.015238 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.008036 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.009680 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.008775 |
| 8 3 3 1 | 5 2 1 1 | 65 2 | (-) 6358 | 0.005764 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.013869 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.006162 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.011551 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005893 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.005352 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.006223 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | (-) 12108 | 0.005125 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006724 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.005394 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.017387 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.005978 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.005558 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.007978 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.020175 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.014850 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.007290 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.005558 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.007978 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.011907 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.015238 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.008036 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.008775 |
| 5 2 3 1 | 25 2 1 1 | 65 2 | (-) 13081 | -0.005764 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.006162 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.011551 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.005893 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.013869 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.005352 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.006223 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | (-) 18831 | 0.005125 |
| 8 1 1 1 | 5 6 1 2 | 5 33 | (+) 21453 | -0.005331 |
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | 0.008009 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.005742 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.005657 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.011912 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.011047 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005277 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.018087 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.022547 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.008022 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.010640 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.014067 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.017343 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.019552 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.011239 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.014420 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | 0.007440 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.009744 |
| 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | -0.006384 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.008215 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.013406 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.012421 |
| 8 2 1 2 | 5 11 1 1 | 5 65 | (+) 23245 | 0.005331 |
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.008009 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006147 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005277 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013406 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.012421 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005742 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.018087 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.022547 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.008022 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010640 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.014067 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.017343 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.005657 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.019552 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.011239 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.014420 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.007440 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.009744 |
| 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.006384 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.008215 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008502 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011912 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007834 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.011047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.005063
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -104.9011793328077147
Iter. 1: Coupled cluster CC3 energy : -104.9096084175266128
Iter. 2: Coupled cluster CC3 energy : -104.9097239883643056
Iter. 3: Coupled cluster CC3 energy : -104.9098520497045257
Iter. 4: Coupled cluster CC3 energy : -104.9098700394511070
Iter. 5: Coupled cluster CC3 energy : -104.9098648596573184
Iter. 6: Coupled cluster CC3 energy : -104.9098648897412716
Iter. 7: Coupled cluster CC3 energy : -104.9098651581953305
Iter. 8: Coupled cluster CC3 energy : -104.9098651139263012
Iter. 9: Coupled cluster CC3 energy : -104.9098651159409599
CC3 energy converged to within 0.10D-07 is -104.909865115941
Final 2-norm of the CC vector function: 2.26202244D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.5582614670
Total RSTAR energy: -104.9011793328
Total CC3 energy: -104.9098651159
+--------------------------------------------+
! 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: 29805
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= 0.667644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5431604266 14.7801470571
2 0.5687396021 15.4761918289
3 0.6639808461 18.0678379116
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.366704689293627
@@ 1 2 -104.341125513813267
@@ 1 3 -104.245884269827769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4244 %
Double Excitation Contribution : 5.5756 %
||T1||/||T2|| : 4.1152
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 | | 0.944987 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.104399 |
| 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.048192 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.067916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.194344
Printed all double excitations greater than 0.047225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4644 %
Double Excitation Contribution : 4.5356 %
||T1||/||T2|| : 4.5878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.956527 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.102657 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.078441 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.052075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5957 %
Double Excitation Contribution : 6.4043 %
||T1||/||T2|| : 3.8229
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 | | 0.933440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.124422 |
| 1 1 1 1 | 4 2 2 2 | 31 29 | 494 | 0.059836 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.077345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.193490
Printed all double excitations greater than 0.050613
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= 0.663981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543154 14.779983
2 0.568737 15.476126
3 0.663984 18.067929
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.245880939028979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4244 %
Double Excitation Contribution : 5.5756 %
||T1||/||T2|| : 4.1152
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 | | 0.944991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.104399 |
| 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.048192 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.067917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.194344
Printed all double excitations greater than 0.047225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4657 %
Double Excitation Contribution : 4.5343 %
||T1||/||T2|| : 4.5885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.956535 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.102633 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.078419 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.052064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195413
Printed all double excitations greater than 0.042588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5977 %
Double Excitation Contribution : 6.4023 %
||T1||/||T2|| : 3.8235
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 | | 0.933450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.124392 |
| 1 1 1 1 | 4 2 2 2 | 31 29 | 494 | 0.059831 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.077324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.193492
Printed all double excitations greater than 0.050606
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= 0.568737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543208 14.781439
2 0.568682 15.474629
Converged root to diff. 0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.341182938465039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4732 %
Double Excitation Contribution : 5.5268 %
||T1||/||T2|| : 4.1344
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 | | 0.945383 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.103512 |
| 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.048052 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.067449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.194395
Printed all double excitations greater than 0.047018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4997 %
Double Excitation Contribution : 4.5003 %
||T1||/||T2|| : 4.6066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.956694 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.101880 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.077970 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.051971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042428
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.543220 14.781778
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.366644759386659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4853 %
Double Excitation Contribution : 5.5147 %
||T1||/||T2|| : 4.1393
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 | | 0.945446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.103291 |
| 1 1 1 1 | 4 1 2 2 | 31 28 | 493 | 0.048015 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.067310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.194407
Printed all double excitations greater than 0.046967
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
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= 0.653118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4778321993 13.0024755637
2 0.5542267393 15.0812767433
3 0.6506331033 17.7046273548
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.432032916616237
@@ 1 2 -104.355638376611481
@@ 1 3 -104.259232012598389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9788 %
Double Excitation Contribution (+/-): 0.3631 % / 0.6581 %
||T1||/||T2|| : 9.8450
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 | | 0.824756 |
| 5 5 | 1 1 | 85 | | -0.520284 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.033223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3399 %
Double Excitation Contribution (+/-): 0.3658 % / 1.2943 %
||T1||/||T2|| : 7.6966
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 | | 0.507504 |
| 1 1 | 2 2 | 29 | | -0.277468 |
| 5 5 | 1 1 | 85 | | 0.796622 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.057841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1230 %
Double Excitation Contribution (+/-): 0.4223 % / 1.4547 %
||T1||/||T2|| : 7.2303
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 | | 0.936572 |
| 5 5 | 1 1 | 85 | | 0.256922 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.048749 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.046123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027401
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= 0.650633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477827 13.002338
2 0.554220 15.081103
3 0.650626 17.704431
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.259239229336941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9788 %
Double Excitation Contribution (+/-): 0.3631 % / 0.6581 %
||T1||/||T2|| : 9.8449
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 | | 0.824763 |
| 5 5 | 1 1 | 85 | | -0.520274 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.033223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.020211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3399 %
Double Excitation Contribution (+/-): 0.3658 % / 1.2943 %
||T1||/||T2|| : 7.6966
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 | | 0.507494 |
| 1 1 | 2 2 | 29 | | -0.277475 |
| 5 5 | 1 1 | 85 | | 0.796626 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.057841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1230 %
Double Excitation Contribution (+/-): 0.4223 % / 1.4547 %
||T1||/||T2|| : 7.2303
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 | | 0.936571 |
| 5 5 | 1 1 | 85 | | 0.256922 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.048749 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.046123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027401
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= 0.554220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477778 13.000996
2 0.554222 15.081160
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.355642671293040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9862 %
Double Excitation Contribution (+/-): 0.3592 % / 0.6545 %
||T1||/||T2|| : 9.8813
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 | | 0.824557 |
| 5 5 | 1 1 | 85 | | -0.520673 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.032922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3540 %
Double Excitation Contribution (+/-): 0.3629 % / 1.2832 %
||T1||/||T2|| : 7.7299
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 | | 0.508149 |
| 1 1 | 2 2 | 29 | | -0.277534 |
| 5 5 | 1 1 | 85 | | 0.796286 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.057385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025660
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.477778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.477741 12.999991
Converged root to diff. 0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.432124237670251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9915 %
Double Excitation Contribution (+/-): 0.3564 % / 0.6521 %
||T1||/||T2|| : 9.9075
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 | | 0.824580 |
| 5 5 | 1 1 | 85 | | -0.520693 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.032677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020085
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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= 0.975306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5223319183 14.2133745128
2 0.6051976540 16.4682658852
3 0.9734865219 26.4899157694
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.387533197686309
@@ 2 2 -104.304667461968393
@@ 2 3 -103.936378594086932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5946 %
Double Excitation Contribution : 6.4054 %
||T1||/||T2|| : 3.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.953949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.128801 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.080387 |
| 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.051511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193489
Printed all double excitations greater than 0.050618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3092 %
Double Excitation Contribution : 4.6908 %
||T1||/||T2|| : 4.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.958718 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.084626 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.078584 |
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054980 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195253
Printed all double excitations greater than 0.043316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5815 %
Double Excitation Contribution : 5.4185 %
||T1||/||T2|| : 4.1780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 2 1 | 67 | | 0.944086 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.058968 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.105720 |
| 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.057155 |
| 2 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.049235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.194506
Printed all double excitations greater than 0.046555
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= 0.973487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522330 14.213335
2 0.605196 16.468215
3 0.973488 26.489943
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -103.936377592575994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5946 %
Double Excitation Contribution : 6.4054 %
||T1||/||T2|| : 3.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.953948 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.128801 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.080387 |
| 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.051511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193489
Printed all double excitations greater than 0.050618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3092 %
Double Excitation Contribution : 4.6908 %
||T1||/||T2|| : 4.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.958718 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.084626 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.078584 |
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054980 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195253
Printed all double excitations greater than 0.043316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5815 %
Double Excitation Contribution : 5.4185 %
||T1||/||T2|| : 4.1780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 2 1 | 67 | | 0.944086 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.058967 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.105719 |
| 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.057155 |
| 2 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.049235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.194506
Printed all double excitations greater than 0.046555
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= 0.605196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522438 14.216252
2 0.605032 16.463761
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= 0.605032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522438 14.216249
2 0.605032 16.463757
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.304833153966229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8437 %
Double Excitation Contribution : 6.1563 %
||T1||/||T2|| : 3.9043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.955006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.124239 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.049937 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.077407 |
| 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.050503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193746
Printed all double excitations greater than 0.049624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4425 %
Double Excitation Contribution : 4.5575 %
||T1||/||T2|| : 4.5762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.959338 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.081984 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.076746 |
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054311 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195389
Printed all double excitations greater than 0.042697
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522460 14.216867
Converged root to diff. -0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.387404833935776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8889 %
Double Excitation Contribution : 6.1111 %
||T1||/||T2|| : 3.9197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.955228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.123412 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.049815 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.076878 |
| 4 1 3 1 | 8 22 1 1 | 65 22 | 1766 | -0.050314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193793
Printed all double excitations greater than 0.049441
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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= 0.898853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5037742862 13.7083956566
2 0.5643572283 15.3569413712
3 0.8976507597 24.4263197089
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.406090829749942
@@ 2 2 -104.345507887630461
@@ 2 3 -104.012214356227105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4167 %
Double Excitation Contribution (+/-): 0.3473 % / 1.2360 %
||T1||/||T2|| : 7.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.894936 |
| 6 5 | 1 1 | 66 | | 0.393885 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.045254 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.035558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6639 %
Double Excitation Contribution (+/-): 0.2830 % / 1.0530 %
||T1||/||T2|| : 8.5934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.392282 |
| 6 5 | 1 1 | 66 | | 0.865696 |
| 6 5 | 2 1 | 67 | | -0.274575 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.042248 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5398 %
Double Excitation Contribution (+/-): 0.3260 % / 1.1343 %
||T1||/||T2|| : 8.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.288544 |
| 6 5 | 2 1 | 67 | | 0.926736 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.034817 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.049533 |
| 2 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.025249 |
| 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.038434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024168
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= 0.897651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503770 13.708290
2 0.564354 15.356866
3 0.897649 24.426283
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.012215715606672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4167 %
Double Excitation Contribution (+/-): 0.3473 % / 1.2360 %
||T1||/||T2|| : 7.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.894941 |
| 6 5 | 1 1 | 66 | | 0.393875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.045254 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.035558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6640 %
Double Excitation Contribution (+/-): 0.2830 % / 1.0530 %
||T1||/||T2|| : 8.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.392269 |
| 6 5 | 1 1 | 66 | | 0.865702 |
| 6 5 | 2 1 | 67 | | -0.274574 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.042249 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5398 %
Double Excitation Contribution (+/-): 0.3260 % / 1.1342 %
||T1||/||T2|| : 8.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.288538 |
| 6 5 | 2 1 | 67 | | 0.926738 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.034817 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.049533 |
| 2 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.025249 |
| 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.038434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024168
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= 0.564354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503661 13.705325
2 0.564297 15.355291
Converged root to diff. 0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.345568545521417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4694 %
Double Excitation Contribution (+/-): 0.3341 % / 1.1966 %
||T1||/||T2|| : 8.0207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.894224 |
| 6 5 | 1 1 | 66 | | 0.396028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.043799 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.034421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6995 %
Double Excitation Contribution (+/-): 0.2758 % / 1.0247 %
||T1||/||T2|| : 8.7117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.394623 |
| 6 5 | 1 1 | 66 | | 0.865027 |
| 6 5 | 2 1 | 67 | | -0.273951 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.041154 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022808
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.503661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503646 13.704898
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.406219376225110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4769 %
Double Excitation Contribution (+/-): 0.3321 % / 1.1910 %
||T1||/||T2|| : 8.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.894266 |
| 6 5 | 1 1 | 66 | | 0.396036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.043589 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.034266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024682
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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= 0.975306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5223319182 14.2133745117
2 0.6051976540 16.4682658851
3 0.9734865219 26.4899157698
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.387533197725105
@@ 3 2 -104.304667461973395
@@ 3 3 -103.936378594072977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5946 %
Double Excitation Contribution : 6.4054 %
||T1||/||T2|| : 3.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.953949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.128801 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.080387 |
| 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.051511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193489
Printed all double excitations greater than 0.050618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3092 %
Double Excitation Contribution : 4.6908 %
||T1||/||T2|| : 4.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.958718 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.084626 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.078584 |
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054980 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195253
Printed all double excitations greater than 0.043316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5815 %
Double Excitation Contribution : 5.4185 %
||T1||/||T2|| : 4.1780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 2 1 | 67 | | 0.944086 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.058968 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | -0.105720 |
| 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | 0.057155 |
| 3 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.049235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.194506
Printed all double excitations greater than 0.046555
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= 0.973487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522330 14.213335
2 0.605196 16.468215
3 0.973488 26.489943
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -103.936377592562010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5946 %
Double Excitation Contribution : 6.4054 %
||T1||/||T2|| : 3.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.953948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.128801 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.080387 |
| 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.051511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193489
Printed all double excitations greater than 0.050618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3092 %
Double Excitation Contribution : 4.6908 %
||T1||/||T2|| : 4.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.958718 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.084626 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.078584 |
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054980 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195253
Printed all double excitations greater than 0.043316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5815 %
Double Excitation Contribution : 5.4185 %
||T1||/||T2|| : 4.1780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 2 1 | 67 | | 0.944086 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.058967 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | -0.105719 |
| 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | 0.057155 |
| 3 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.049235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.194506
Printed all double excitations greater than 0.046555
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= 0.605196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522438 14.216252
2 0.605032 16.463761
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= 0.605032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522438 14.216249
2 0.605032 16.463757
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.304833153967948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8437 %
Double Excitation Contribution : 6.1563 %
||T1||/||T2|| : 3.9043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.955006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.124239 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.049937 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.077407 |
| 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.050503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193746
Printed all double excitations greater than 0.049624
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4425 %
Double Excitation Contribution : 4.5575 %
||T1||/||T2|| : 4.5762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.959338 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.081984 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.076746 |
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.054311 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.053111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195389
Printed all double excitations greater than 0.042697
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522460 14.216867
Converged root to diff. -0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.387404833955813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8889 %
Double Excitation Contribution : 6.1111 %
||T1||/||T2|| : 3.9197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.955228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.123412 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | 1711 | 0.049815 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.076878 |
| 1 1 3 1 | 27 22 1 1 | 65 22 | 1766 | -0.050314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193793
Printed all double excitations greater than 0.049441
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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= 0.898853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5037742862 13.7083956562
2 0.5643572283 15.3569413709
3 0.8976507597 24.4263197092
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.406090829765787
@@ 3 2 -104.345507887641674
@@ 3 3 -104.012214356216191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4167 %
Double Excitation Contribution (+/-): 0.3473 % / 1.2360 %
||T1||/||T2|| : 7.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.894936 |
| 7 5 | 1 1 | 66 | | 0.393885 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.045254 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.035558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6639 %
Double Excitation Contribution (+/-): 0.2830 % / 1.0530 %
||T1||/||T2|| : 8.5934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.392282 |
| 7 5 | 1 1 | 66 | | 0.865696 |
| 7 5 | 2 1 | 67 | | 0.274575 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.042248 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5398 %
Double Excitation Contribution (+/-): 0.3260 % / 1.1343 %
||T1||/||T2|| : 8.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | -0.288544 |
| 7 5 | 2 1 | 67 | | 0.926736 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | 0.034817 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.049533 |
| 3 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.025249 |
| 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.038434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024168
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= 0.897651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503770 13.708290
2 0.564354 15.356866
3 0.897649 24.426283
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.012215715595772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4167 %
Double Excitation Contribution (+/-): 0.3473 % / 1.2360 %
||T1||/||T2|| : 7.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.894941 |
| 7 5 | 1 1 | 66 | | 0.393875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.045254 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.035558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6640 %
Double Excitation Contribution (+/-): 0.2830 % / 1.0530 %
||T1||/||T2|| : 8.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.392269 |
| 7 5 | 1 1 | 66 | | 0.865702 |
| 7 5 | 2 1 | 67 | | 0.274574 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.042249 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5398 %
Double Excitation Contribution (+/-): 0.3260 % / 1.1342 %
||T1||/||T2|| : 8.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | -0.288538 |
| 7 5 | 2 1 | 67 | | 0.926738 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | 0.034817 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.049533 |
| 3 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.025249 |
| 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.038434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024168
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= 0.564354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503661 13.705325
2 0.564297 15.355291
Converged root to diff. 0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.345568545526277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4694 %
Double Excitation Contribution (+/-): 0.3341 % / 1.1966 %
||T1||/||T2|| : 8.0207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.894224 |
| 7 5 | 1 1 | 66 | | 0.396028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.043799 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.034421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6995 %
Double Excitation Contribution (+/-): 0.2758 % / 1.0247 %
||T1||/||T2|| : 8.7117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.394623 |
| 7 5 | 1 1 | 66 | | 0.865027 |
| 7 5 | 2 1 | 67 | | 0.273951 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.041154 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.023138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022808
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.503661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503646 13.704898
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.406219376231419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4769 %
Double Excitation Contribution (+/-): 0.3321 % / 1.1910 %
||T1||/||T2|| : 8.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.894266 |
| 7 5 | 1 1 | 66 | | 0.396036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.043589 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.034266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024682
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.048469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9210055530 25.0618359633
2 1.0405128508 28.3137949594
3 1.0447003248 28.4277419232
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.988859562900146
@@ 4 2 -103.869352265107651
@@ 4 3 -103.865164791112633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9029 %
Double Excitation Contribution : 6.0971 %
||T1||/||T2|| : 3.9244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.962791 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.097697 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.055711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193807
Printed all double excitations greater than 0.049385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7302 %
Double Excitation Contribution : 6.2698 %
||T1||/||T2|| : 3.8665
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 | | 0.679384 |
| 3 2 | 1 1 | 17 | | 0.679384 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.066793 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.054835 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066793 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193629
Printed all double excitations greater than 0.050079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7071 %
Double Excitation Contribution : 6.2929 %
||T1||/||T2|| : 3.8589
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 | | 0.679706 |
| 3 2 | 1 1 | 17 | | -0.679706 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.066634 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.054874 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066634 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.193605
Printed all double excitations greater than 0.050171
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.044700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.921004 25.061806
2 1.040515 28.313856
3 1.044695 28.427588
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.865170442197140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9029 %
Double Excitation Contribution : 6.0971 %
||T1||/||T2|| : 3.9244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.962791 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.097697 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.055710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.193807
Printed all double excitations greater than 0.049385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7326 %
Double Excitation Contribution : 6.2674 %
||T1||/||T2|| : 3.8673
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 | | 0.679393 |
| 3 2 | 1 1 | 17 | | 0.679393 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.066769 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.054815 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066769 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193631
Printed all double excitations greater than 0.050069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7071 %
Double Excitation Contribution : 6.2929 %
||T1||/||T2|| : 3.8589
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 | | 0.679706 |
| 3 2 | 1 1 | 17 | | -0.679706 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.066634 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.054874 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066634 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.193605
Printed all double excitations greater than 0.050171
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= 1.040515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.921010 25.061952
2 1.040518 28.313922
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.869347587868077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9067 %
Double Excitation Contribution : 6.0933 %
||T1||/||T2|| : 3.9257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.962811 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.097647 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.055683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.193811
Printed all double excitations greater than 0.049369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7359 %
Double Excitation Contribution : 6.2641 %
||T1||/||T2|| : 3.8683
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 | | 0.679406 |
| 3 2 | 1 1 | 17 | | 0.679406 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.066734 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.054787 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.066734 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.054787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193635
Printed all double excitations greater than 0.050056
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.921010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.921062 25.063362
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -103.988803499203598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9767 %
Double Excitation Contribution : 6.0233 %
||T1||/||T2|| : 3.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.963166 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.096868 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | 7542 | 0.055196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.193883
Printed all double excitations greater than 0.049085
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.049230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9163466545 24.9350608858
2 1.0341899217 28.1417393065
3 1.0452400316 28.4424280910
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -103.993518461415036
@@ 4 2 -103.875675194203978
@@ 4 3 -103.864625084361066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2518 %
Double Excitation Contribution (+/-): 0.3741 % / 1.3741 %
||T1||/||T2|| : 7.4967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.982178 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.044547 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.027882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8323 %
Double Excitation Contribution (+/-): 0.6386 % / 1.5291 %
||T1||/||T2|| : 6.7180
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 | | 0.690913 |
| 3 2 | 1 1 | 17 | | 0.690913 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.034468 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197820
Printed all double excitations greater than 0.029446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6390 %
Double Excitation Contribution (+/-): 0.6554 % / 1.7055 %
||T1||/||T2|| : 6.4308
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 | | 0.693887 |
| 3 2 | 1 1 | 17 | | -0.693887 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.034577 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197625
Printed all double excitations greater than 0.030731
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.045240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916337 24.934811
2 1.034174 28.141304
3 1.045224 28.441994
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -103.864641027833770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2518 %
Double Excitation Contribution (+/-): 0.3741 % / 1.3741 %
||T1||/||T2|| : 7.4967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.982178 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.044547 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.027882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8323 %
Double Excitation Contribution (+/-): 0.6386 % / 1.5291 %
||T1||/||T2|| : 6.7180
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 | | 0.690913 |
| 3 2 | 1 1 | 17 | | 0.690913 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.034468 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197820
Printed all double excitations greater than 0.029446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6390 %
Double Excitation Contribution (+/-): 0.6554 % / 1.7055 %
||T1||/||T2|| : 6.4308
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 | | 0.693887 |
| 3 2 | 1 1 | 17 | | -0.693887 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.034577 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197625
Printed all double excitations greater than 0.030731
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= 1.034174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916350 24.935152
2 1.034194 28.141851
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -103.875671096462611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2537 %
Double Excitation Contribution (+/-): 0.3736 % / 1.3728 %
||T1||/||T2|| : 7.5009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.982188 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.044507 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.027863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8362 %
Double Excitation Contribution (+/-): 0.6373 % / 1.5266 %
||T1||/||T2|| : 6.7241
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 | | 0.690929 |
| 3 2 | 1 1 | 17 | | 0.690929 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.034415 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.034415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197824
Printed all double excitations greater than 0.029420
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.916350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916363 24.935501
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -103.993502272779324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2762 %
Double Excitation Contribution (+/-): 0.3670 % / 1.3568 %
||T1||/||T2|| : 7.5506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.982287 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.044077 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | -0.027625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026259
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
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= 0.663381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5239013017 14.2560796095
2 0.5569811177 15.1562271926
3 0.6627061381 18.0331513412
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.385963814211635
@@ 5 2 -104.352883998198095
@@ 5 3 -104.247158977875472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4783 %
Double Excitation Contribution : 5.5217 %
||T1||/||T2|| : 4.1365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.826269 |
| 5 1 | 1 2 | 29 | | -0.496450 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.062545 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.081379 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.079694 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.110535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194400
Printed all double excitations greater than 0.046996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9373 %
Double Excitation Contribution : 6.0627 %
||T1||/||T2|| : 3.9363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.500559 |
| 1 5 | 2 1 | 90 | | -0.239430 |
| 5 1 | 1 2 | 29 | | 0.786623 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.093433 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.082508 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.062195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.193842
Printed all double excitations greater than 0.049245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2360 %
Double Excitation Contribution : 4.7640 %
||T1||/||T2|| : 4.4711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.941218 |
| 5 1 | 1 2 | 29 | | 0.211016 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.095586 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.049181 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.083741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043653
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= 0.662706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523901 14.256077
2 0.556981 15.156219
3 0.662706 18.033138
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -104.247159465614232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4783 %
Double Excitation Contribution : 5.5217 %
||T1||/||T2|| : 4.1365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.826269 |
| 5 1 | 1 2 | 29 | | -0.496449 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.062545 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.081379 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.079694 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.110535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194400
Printed all double excitations greater than 0.046996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9373 %
Double Excitation Contribution : 6.0627 %
||T1||/||T2|| : 3.9363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.500558 |
| 1 5 | 2 1 | 90 | | -0.239432 |
| 5 1 | 1 2 | 29 | | 0.786624 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.093433 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.082508 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.062194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.193842
Printed all double excitations greater than 0.049245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2360 %
Double Excitation Contribution : 4.7640 %
||T1||/||T2|| : 4.4711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.941218 |
| 5 1 | 1 2 | 29 | | 0.211017 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.095586 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.049181 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.083741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043653
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= 0.556981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523919 14.256575
2 0.557024 15.157404
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -104.352840742226164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5186 %
Double Excitation Contribution : 5.4814 %
||T1||/||T2|| : 4.1525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.826653 |
| 5 1 | 1 2 | 29 | | -0.496239 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.062178 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080844 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.079462 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.109976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194441
Printed all double excitations greater than 0.046825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9941 %
Double Excitation Contribution : 6.0059 %
||T1||/||T2|| : 3.9560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.500006 |
| 1 5 | 2 1 | 90 | | -0.239638 |
| 5 1 | 1 2 | 29 | | 0.787268 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.092788 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081841 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.061528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193901
Printed all double excitations greater than 0.049014
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523925 14.256733
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -104.385939794754563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5301 %
Double Excitation Contribution : 5.4699 %
||T1||/||T2|| : 4.1571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.826696 |
| 5 1 | 1 2 | 29 | | -0.496284 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.062083 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080699 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.079395 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.109807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194453
Printed all double excitations greater than 0.046776
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
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= 0.653144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4802731253 13.0688965374
2 0.5563553080 15.1391980446
3 0.6527767230 17.7629582133
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -104.429591990671625
@@ 5 2 -104.353509807892465
@@ 5 3 -104.257088392923450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1698 %
Double Excitation Contribution (+/-): 0.1645 % / 0.6657 %
||T1||/||T2|| : 10.9294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.823739 |
| 5 1 | 1 2 | 29 | | -0.524793 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1377 %
Double Excitation Contribution (+/-): 0.3867 % / 1.4756 %
||T1||/||T2|| : 7.2592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.533174 |
| 1 5 | 2 1 | 90 | | -0.271081 |
| 5 1 | 1 2 | 29 | | 0.780781 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.052340 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.033171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6248 %
Double Excitation Contribution (+/-): 0.2599 % / 1.1153 %
||T1||/||T2|| : 8.4686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.946807 |
| 5 1 | 1 2 | 29 | | 0.239068 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.024412 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.048974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023454
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= 0.652777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480273 13.068880
2 0.556354 15.139169
3 0.652776 17.762938
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -104.257089152595711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1698 %
Double Excitation Contribution (+/-): 0.1645 % / 0.6657 %
||T1||/||T2|| : 10.9294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.823738 |
| 5 1 | 1 2 | 29 | | -0.524795 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1377 %
Double Excitation Contribution (+/-): 0.3867 % / 1.4756 %
||T1||/||T2|| : 7.2592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.533176 |
| 1 5 | 2 1 | 90 | | -0.271080 |
| 5 1 | 1 2 | 29 | | 0.780780 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.052340 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.033171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6248 %
Double Excitation Contribution (+/-): 0.2599 % / 1.1153 %
||T1||/||T2|| : 8.4686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.946807 |
| 5 1 | 1 2 | 29 | | 0.239067 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.024412 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.048974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023454
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= 0.556354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480216 13.067353
2 0.556374 15.139693
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -104.353491613224747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1750 %
Double Excitation Contribution (+/-): 0.1636 % / 0.6614 %
||T1||/||T2|| : 10.9643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.823741 |
| 5 1 | 1 2 | 29 | | -0.524853 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1542 %
Double Excitation Contribution (+/-): 0.3838 % / 1.4620 %
||T1||/||T2|| : 7.2923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.533167 |
| 1 5 | 2 1 | 90 | | -0.271241 |
| 5 1 | 1 2 | 29 | | 0.780837 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.051889 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.033020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027172
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.480216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.480177 13.066280
Converged root to diff. 0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -104.429688158470228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1789 %
Double Excitation Contribution (+/-): 0.1629 % / 0.6582 %
||T1||/||T2|| : 10.9904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.823724 |
| 5 1 | 1 2 | 29 | | -0.524922 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018123
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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= 0.928471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5177157637 14.0877625579
2 0.5826311185 15.8541992185
3 0.9255319263 25.1850048452
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.392149352229524
@@ 6 2 -104.327233997428408
@@ 6 3 -103.984333189638008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2740 %
Double Excitation Contribution : 4.7260 %
||T1||/||T2|| : 4.4899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.928724 |
| 6 1 | 1 2 | 17 | | 0.282871 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.058487 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045918 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.085782 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.068097 |
| 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.046348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1208 %
Double Excitation Contribution : 5.8792 %
||T1||/||T2|| : 4.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.288518 |
| 6 1 | 1 2 | 17 | | 0.895261 |
| 6 1 | 2 2 | 18 | | -0.219449 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.068839 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.110246 |
| 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.053168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194032
Printed all double excitations greater than 0.048494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7875 %
Double Excitation Contribution : 5.2125 %
||T1||/||T2|| : 4.2643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.212729 |
| 6 1 | 2 2 | 18 | | 0.926260 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.055398 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.057575 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.088196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.194718
Printed all double excitations greater than 0.045662
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= 0.925532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517713 14.087693
2 0.582629 15.854141
3 0.925532 25.185007
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 -103.984333108086972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2740 %
Double Excitation Contribution : 4.7260 %
||T1||/||T2|| : 4.4899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.928725 |
| 6 1 | 1 2 | 17 | | 0.282869 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.058487 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045918 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.085782 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.068098 |
| 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.046348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1208 %
Double Excitation Contribution : 5.8792 %
||T1||/||T2|| : 4.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.288517 |
| 6 1 | 1 2 | 17 | | 0.895260 |
| 6 1 | 2 2 | 18 | | -0.219453 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.068838 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.110245 |
| 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.053168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194032
Printed all double excitations greater than 0.048494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7875 %
Double Excitation Contribution : 5.2125 %
||T1||/||T2|| : 4.2643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.212725 |
| 6 1 | 2 2 | 18 | | 0.926261 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.055398 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.057575 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.088195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.194718
Printed all double excitations greater than 0.045662
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= 0.582629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517575 14.083920
2 0.582711 15.856363
Converged root to diff. -0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -104.327154482098635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3905 %
Double Excitation Contribution : 4.6095 %
||T1||/||T2|| : 4.5491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.929411 |
| 6 1 | 1 2 | 17 | | 0.282707 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.057587 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045470 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.083585 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.066760 |
| 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.045924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.042939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3125 %
Double Excitation Contribution : 5.6875 %
||T1||/||T2|| : 4.0721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.288300 |
| 6 1 | 1 2 | 17 | | 0.896297 |
| 6 1 | 2 2 | 18 | | -0.219829 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.066532 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.106803 |
| 2 1 5 1 | 12 22 1 1 | 80 22 | 11138 | 0.052571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194229
Printed all double excitations greater than 0.047697
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517555 14.083386
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -104.392310185127045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4089 %
Double Excitation Contribution : 4.5911 %
||T1||/||T2|| : 4.5586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.929501 |
| 6 1 | 1 2 | 17 | | 0.282737 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.057454 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045388 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.083234 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.066558 |
| 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.045857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195355
Printed all double excitations greater than 0.042854
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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= 0.894674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5089942008 13.8504367587
2 0.5664383176 15.4135706917
3 0.8913869004 24.2558714278
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -104.400870915138839
@@ 6 2 -104.343426798330498
@@ 6 3 -104.018478215493488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8417 %
Double Excitation Contribution (+/-): 0.1991 % / 0.9592 %
||T1||/||T2|| : 9.2375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.887147 |
| 6 1 | 1 2 | 17 | | 0.418493 |
+-----------------------------------------------------------------------------+
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022888 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.041917 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.029107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2954 %
Double Excitation Contribution (+/-): 0.3537 % / 1.3509 %
||T1||/||T2|| : 7.5936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.436746 |
| 6 1 | 1 2 | 17 | | 0.839751 |
| 6 1 | 2 2 | 18 | | -0.278456 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.034307 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.041963 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.026889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1750 %
Double Excitation Contribution (+/-): 0.3483 % / 1.4767 %
||T1||/||T2|| : 7.3345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.291398 |
| 6 1 | 2 2 | 18 | | 0.921572 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.033311 |
| 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.037036 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.043594 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.031078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.027018
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= 0.891387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508986 13.850226
2 0.566428 15.413301
3 0.891380 24.255695
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -104.018484688754953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8417 %
Double Excitation Contribution (+/-): 0.1991 % / 0.9592 %
||T1||/||T2|| : 9.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.887138 |
| 6 1 | 1 2 | 17 | | 0.418512 |
+-----------------------------------------------------------------------------+
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022889 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.041916 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.029107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2954 %
Double Excitation Contribution (+/-): 0.3537 % / 1.3509 %
||T1||/||T2|| : 7.5936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.436751 |
| 6 1 | 1 2 | 17 | | 0.839752 |
| 6 1 | 2 2 | 18 | | -0.278446 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.034307 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.041963 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.026889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1750 %
Double Excitation Contribution (+/-): 0.3483 % / 1.4766 %
||T1||/||T2|| : 7.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.291379 |
| 6 1 | 2 2 | 18 | | 0.921578 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.033312 |
| 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.037036 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.043594 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.031077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.027018
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= 0.566428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508770 13.844336
2 0.566458 15.414104
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -104.343407196505268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8720 %
Double Excitation Contribution (+/-): 0.1933 % / 0.9348 %
||T1||/||T2|| : 9.3622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.887029 |
| 6 1 | 1 2 | 17 | | 0.419083 |
+-----------------------------------------------------------------------------+
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022282 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.040835 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.028513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3467 %
Double Excitation Contribution (+/-): 0.3434 % / 1.3099 %
||T1||/||T2|| : 7.7127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.435981 |
| 6 1 | 1 2 | 17 | | 0.840396 |
| 6 1 | 2 2 | 18 | | -0.278618 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.033292 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.040676 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.026105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025716
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508737 13.843450
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -104.401127655900552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8759 %
Double Excitation Contribution (+/-): 0.1924 % / 0.9316 %
||T1||/||T2|| : 9.3789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.887035 |
| 6 1 | 1 2 | 17 | | 0.419131 |
+-----------------------------------------------------------------------------+
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.022207 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.040712 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.028447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021204
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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= 0.928471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5177157637 14.0877625577
2 0.5826311185 15.8541992183
3 0.9255319263 25.1850048455
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.392149352235762
@@ 7 2 -104.327233997435769
@@ 7 3 -103.984333189629083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2740 %
Double Excitation Contribution : 4.7260 %
||T1||/||T2|| : 4.4899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.928724 |
| 7 1 | 1 2 | 17 | | 0.282871 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.058487 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045918 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.085782 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.068097 |
| 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.046348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1208 %
Double Excitation Contribution : 5.8792 %
||T1||/||T2|| : 4.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.288518 |
| 7 1 | 1 2 | 17 | | 0.895261 |
| 7 1 | 2 2 | 18 | | 0.219449 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.068839 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.110246 |
| 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.053168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194032
Printed all double excitations greater than 0.048494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7875 %
Double Excitation Contribution : 5.2125 %
||T1||/||T2|| : 4.2643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | -0.212729 |
| 7 1 | 2 2 | 18 | | 0.926260 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.055398 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.057575 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.088196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.194718
Printed all double excitations greater than 0.045662
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= 0.925532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517713 14.087693
2 0.582629 15.854141
3 0.925532 25.185007
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 -103.984333108078047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2740 %
Double Excitation Contribution : 4.7260 %
||T1||/||T2|| : 4.4899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.928725 |
| 7 1 | 1 2 | 17 | | 0.282869 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.058487 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045918 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.085782 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.068098 |
| 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.046348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1208 %
Double Excitation Contribution : 5.8792 %
||T1||/||T2|| : 4.0012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.288517 |
| 7 1 | 1 2 | 17 | | 0.895260 |
| 7 1 | 2 2 | 18 | | 0.219453 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.068838 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.110245 |
| 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.053168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194032
Printed all double excitations greater than 0.048494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7875 %
Double Excitation Contribution : 5.2125 %
||T1||/||T2|| : 4.2643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | -0.212725 |
| 7 1 | 2 2 | 18 | | 0.926261 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.055398 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.057575 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.088195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.194718
Printed all double excitations greater than 0.045662
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= 0.582629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517575 14.083920
2 0.582711 15.856363
Converged root to diff. -0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -104.327154482102557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3905 %
Double Excitation Contribution : 4.6095 %
||T1||/||T2|| : 4.5491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.929411 |
| 7 1 | 1 2 | 17 | | 0.282707 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.057587 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045470 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.083585 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.066760 |
| 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.045924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.042939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3125 %
Double Excitation Contribution : 5.6875 %
||T1||/||T2|| : 4.0721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.288300 |
| 7 1 | 1 2 | 17 | | 0.896297 |
| 7 1 | 2 2 | 18 | | 0.219829 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.066532 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.106803 |
| 3 1 5 1 | 12 22 1 1 | 80 22 | 15620 | 0.052571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194229
Printed all double excitations greater than 0.047697
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517555 14.083386
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -104.392310185127712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4089 %
Double Excitation Contribution : 4.5911 %
||T1||/||T2|| : 4.5586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.929501 |
| 7 1 | 1 2 | 17 | | 0.282737 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.057454 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045388 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.083234 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.066558 |
| 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.045857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195355
Printed all double excitations greater than 0.042854
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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= 0.894674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5089942008 13.8504367588
2 0.5664383176 15.4135706914
3 0.8913869005 24.2558714280
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -104.400870915135059
@@ 7 2 -104.343426798341326
@@ 7 3 -104.018478215485203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8417 %
Double Excitation Contribution (+/-): 0.1991 % / 0.9592 %
||T1||/||T2|| : 9.2375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.887147 |
| 7 1 | 1 2 | 17 | | 0.418493 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022888 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.041917 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.029107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2954 %
Double Excitation Contribution (+/-): 0.3537 % / 1.3509 %
||T1||/||T2|| : 7.5936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.436746 |
| 7 1 | 1 2 | 17 | | 0.839751 |
| 7 1 | 2 2 | 18 | | 0.278456 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.034307 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.041963 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.026889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1750 %
Double Excitation Contribution (+/-): 0.3483 % / 1.4767 %
||T1||/||T2|| : 7.3345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | -0.291398 |
| 7 1 | 2 2 | 18 | | 0.921572 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.033311 |
| 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.037036 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.043594 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.031078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.027018
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= 0.891387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508986 13.850226
2 0.566428 15.413301
3 0.891380 24.255695
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -104.018484688746696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8417 %
Double Excitation Contribution (+/-): 0.1991 % / 0.9592 %
||T1||/||T2|| : 9.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.887138 |
| 7 1 | 1 2 | 17 | | 0.418512 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022889 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.041916 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.029107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2954 %
Double Excitation Contribution (+/-): 0.3537 % / 1.3509 %
||T1||/||T2|| : 7.5936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.436751 |
| 7 1 | 1 2 | 17 | | 0.839752 |
| 7 1 | 2 2 | 18 | | 0.278446 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.034307 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.041963 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.026889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1750 %
Double Excitation Contribution (+/-): 0.3483 % / 1.4766 %
||T1||/||T2|| : 7.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | -0.291379 |
| 7 1 | 2 2 | 18 | | 0.921578 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.033312 |
| 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.037036 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.043594 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.031077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.027018
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= 0.566428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508770 13.844336
2 0.566458 15.414104
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -104.343407196510114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8720 %
Double Excitation Contribution (+/-): 0.1933 % / 0.9348 %
||T1||/||T2|| : 9.3622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.887029 |
| 7 1 | 1 2 | 17 | | 0.419083 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022282 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.040835 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.028513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3467 %
Double Excitation Contribution (+/-): 0.3434 % / 1.3099 %
||T1||/||T2|| : 7.7127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.435981 |
| 7 1 | 1 2 | 17 | | 0.840396 |
| 7 1 | 2 2 | 18 | | 0.278618 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.033292 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.040676 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.026105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025716
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508737 13.843450
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -104.401127655896758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8759 %
Double Excitation Contribution (+/-): 0.1924 % / 0.9316 %
||T1||/||T2|| : 9.3789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.887035 |
| 7 1 | 1 2 | 17 | | 0.419131 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.022207 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.040712 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.028447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021204
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.101701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9322251821 25.3671375996
2 1.0941147853 29.7723777920
3 1.0984031498 29.8890701263
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.977639933867252
@@ 8 2 -103.815750330663064
@@ 8 3 -103.811461966151995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0436 %
Double Excitation Contribution : 4.9564 %
||T1||/||T2|| : 4.3790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.971660 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051613 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.055283 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.055283 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.068031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4164 %
Double Excitation Contribution : 6.5836 %
||T1||/||T2|| : 3.7669
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 | 33 | | 0.655795 |
| 7 2 | 1 1 | 17 | | 0.655795 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053866 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053866 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.060269 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.193304
Printed all double excitations greater than 0.051317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3124 %
Double Excitation Contribution : 5.6876 %
||T1||/||T2|| : 4.0721
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 | 33 | | 0.657524 |
| 7 2 | 1 1 | 17 | | -0.657524 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.060159 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.050250 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060159 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.050250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.194229
Printed all double excitations greater than 0.047697
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.098403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.932225 25.367136
2 1.094111 29.772265
3 1.098404 29.889099
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -103.811460903938951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0436 %
Double Excitation Contribution : 4.9564 %
||T1||/||T2|| : 4.3790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.971660 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051613 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.055283 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.055283 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.068031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4164 %
Double Excitation Contribution : 6.5836 %
||T1||/||T2|| : 3.7668
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 | 33 | | 0.655795 |
| 7 2 | 1 1 | 17 | | 0.655795 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053866 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053866 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.060269 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.193304
Printed all double excitations greater than 0.051317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3142 %
Double Excitation Contribution : 5.6858 %
||T1||/||T2|| : 4.0728
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 | 33 | | 0.657532 |
| 7 2 | 1 1 | 17 | | -0.657532 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.060140 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.050239 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060140 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.050239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047690
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= 1.094111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.932225 25.367135
2 1.094118 29.772477
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -103.815746697258760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0436 %
Double Excitation Contribution : 4.9564 %
||T1||/||T2|| : 4.3791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.971660 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051613 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.055282 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.055282 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.068031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4211 %
Double Excitation Contribution : 6.5789 %
||T1||/||T2|| : 3.7683
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 | 33 | | 0.655815 |
| 7 2 | 1 1 | 17 | | 0.655815 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053840 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053840 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.060223 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.060223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.193309
Printed all double excitations greater than 0.051299
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.932225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.932254 25.367915
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -103.977611347458080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1200 %
Double Excitation Contribution : 4.8800 %
||T1||/||T2|| : 4.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.972050 |
+-----------------------------------------------------------------------------+
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051299 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.053962 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.053962 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.067351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195059
Printed all double excitations greater than 0.044182
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.099900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9189060222 25.0047048217
2 1.0869295952 29.5768588232
3 1.0955082256 29.8102952307
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -103.990959093784468
@@ 8 2 -103.822935520776795
@@ 8 3 -103.814356890386861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7595 %
Double Excitation Contribution (+/-): 0.1573 % / 1.0831 %
||T1||/||T2|| : 8.9227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.984348 |
+-----------------------------------------------------------------------------+
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.034881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1083 %
Double Excitation Contribution (+/-): 0.5157 % / 1.3760 %
||T1||/||T2|| : 7.2016
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 | 33 | | 0.658523 |
| 6 3 | 2 1 | 34 | | -0.221249 |
| 7 2 | 1 1 | 17 | | 0.658523 |
| 7 2 | 2 1 | 18 | | 0.221249 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.029916 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.029916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3108 %
Double Excitation Contribution (+/-): 0.8088 % / 1.8804 %
||T1||/||T2|| : 6.0155
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 | 33 | | 0.666876 |
| 6 3 | 2 1 | 34 | | -0.200235 |
| 7 2 | 1 1 | 17 | | -0.666876 |
| 7 2 | 2 1 | 18 | | -0.200235 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.010898 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.008867 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006945 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007691 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.008328 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (+) 7653 | 0.014528 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.023530 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.007261 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.008328 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (+) 7572 | -0.028173 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.032691 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (+) 7573 | -0.014528 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.021910 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.009677 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.013047 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.011837 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.011700 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.015966 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.008156 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.011700 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.008326 |
| 8 3 3 1 | 7 1 1 2 | 67 16 | (-) 7522 | 0.006662 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.019200 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.007756 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.013555 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.018714 |
| 6 7 1 5 | 14 3 1 1 | 14 68 | (-) 11785 | -0.010004 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.008618 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.007691 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.023530 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.007261 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.008328 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.032691 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.021910 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.009677 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.008328 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.011837 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.015966 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.008156 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.008326 |
| 5 2 3 1 | 27 1 1 2 | 67 16 | (-) 14245 | -0.006662 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.007756 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.013555 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.019200 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.018714 |
| 7 6 1 5 | 14 3 1 1 | 14 68 | (-) 18508 | -0.010004 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.008618 |
| 5 6 3 5 | 6 2 1 1 | 46 67 | (+) 18457 | 0.029624 |
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | 0.008662 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.014921 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.012390 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.025861 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.030704 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.011349 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.014467 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.016719 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.020224 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.025796 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.013463 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.016507 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | 0.007940 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.010351 |
| 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | -0.006884 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.008551 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.016514 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.013761 |
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.008662 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006945 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.016514 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.013761 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.025861 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.030704 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.011349 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.014467 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.016719 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.020224 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.025796 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.013463 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.016507 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.007940 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.010351 |
| 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.006884 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.008551 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010898 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.014921 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.008867 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.012390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197292
Printed all double excitations greater than 0.006559
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.095508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.918901 25.004562
2 1.086913 29.576416
3 1.095515 29.810473
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -103.814350343996395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7595 %
Double Excitation Contribution (+/-): 0.1573 % / 1.0831 %
||T1||/||T2|| : 8.9228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.984348 |
+-----------------------------------------------------------------------------+
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.034881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1083 %
Double Excitation Contribution (+/-): 0.5157 % / 1.3760 %
||T1||/||T2|| : 7.2016
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 | 33 | | 0.658522 |
| 6 3 | 2 1 | 34 | | -0.221249 |
| 7 2 | 1 1 | 17 | | 0.658522 |
| 7 2 | 2 1 | 18 | | 0.221249 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.029916 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.029916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3149 %
Double Excitation Contribution (+/-): 0.8076 % / 1.8775 %
||T1||/||T2|| : 6.0202
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 | 33 | | 0.666889 |
| 6 3 | 2 1 | 34 | | -0.200243 |
| 7 2 | 1 1 | 17 | | -0.666889 |
| 7 2 | 2 1 | 18 | | -0.200243 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.010895 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.008866 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006945 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007690 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.008327 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (+) 7653 | 0.014524 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.023502 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.007255 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.008327 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (+) 7572 | -0.028139 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.032644 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (+) 7573 | -0.014524 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.021895 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.009672 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.013041 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.011842 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.011696 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.015966 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.008157 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.011696 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.008330 |
| 8 3 3 1 | 7 1 1 2 | 67 16 | (-) 7522 | 0.006591 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.019188 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.007754 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.013552 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.018611 |
| 6 7 1 5 | 14 3 1 1 | 14 68 | (-) 11785 | -0.009956 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.008603 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.007690 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.023502 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.007255 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.008327 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.032644 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.021895 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.009672 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.008327 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.011842 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.015966 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.008157 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.008330 |
| 5 2 3 1 | 27 1 1 2 | 67 16 | (-) 14245 | -0.006591 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.007754 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.013552 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.019188 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.018611 |
| 7 6 1 5 | 14 3 1 1 | 14 68 | (-) 18508 | -0.009956 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.008603 |
| 5 6 3 5 | 6 2 1 1 | 46 67 | (+) 18457 | 0.029530 |
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | 0.008661 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.014917 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.012388 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.025844 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.030686 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.011346 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.014462 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.016716 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.020221 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.025779 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.013459 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.016503 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | 0.007938 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.010350 |
| 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | -0.006884 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.008550 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.016509 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.013759 |
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.008661 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006945 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.016509 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.013759 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.025844 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.030686 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.011346 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.014462 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.016716 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.020221 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.025779 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.013459 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.016503 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.007938 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.010350 |
| 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.006884 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.008550 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010895 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.014917 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.008866 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.012388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.006555
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= 1.086913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.918891 25.004284
2 1.086929 29.576855
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -103.822935656799544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7595 %
Double Excitation Contribution (+/-): 0.1573 % / 1.0831 %
||T1||/||T2|| : 8.9228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.984348 |
+-----------------------------------------------------------------------------+
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.034881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1110 %
Double Excitation Contribution (+/-): 0.5148 % / 1.3742 %
||T1||/||T2|| : 7.2069
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 | 33 | | 0.658538 |
| 6 3 | 2 1 | 34 | | -0.221233 |
| 7 2 | 1 1 | 17 | | 0.658538 |
| 7 2 | 2 1 | 18 | | 0.221233 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.029878 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.029878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027488
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.918891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.918910 25.004816
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -103.990955006656620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7820 %
Double Excitation Contribution (+/-): 0.1558 % / 1.0621 %
||T1||/||T2|| : 9.0058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.984434 |
+-----------------------------------------------------------------------------+
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.034546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022072
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.5582614670
Total MP2 energy: -104.8915114523
Total CC2 energy: -104.8926289722
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5420608 | 14.75022 | 118968.594 | 95.98 |
| ^1Ag | 2 | 0.5680044 | 15.45619 | 124662.563 | 96.87 |
| ^1Ag | 3 | 0.6614646 | 17.99937 | 145174.703 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4771059 | 12.98271 | 104712.651 | 99.24 |
| ^3Ag | 2 | 0.5522823 | 15.02837 | 121211.949 | 98.78 |
| ^3Ag | 3 | 0.6488982 | 17.65742 | 142416.681 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5223402 | 14.21360 | 114640.427 | 95.53 |
| ^1B3u | 2 | 0.6049879 | 16.46256 | 132779.503 | 96.92 |
| ^1B3u | 3 | 0.9775094 | 26.59938 | 214538.519 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5042951 | 13.72257 | 110679.989 | 98.90 |
| ^3B3u | 2 | 0.5634599 | 15.33252 | 123665.162 | 99.06 |
| ^3B3u | 3 | 0.9000471 | 24.49153 | 197537.507 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5223402 | 14.21360 | 114640.427 | 95.53 |
| ^1B2u | 2 | 0.6049879 | 16.46256 | 132779.503 | 96.92 |
| ^1B2u | 3 | 0.9775094 | 26.59938 | 214538.519 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5042951 | 13.72257 | 110679.989 | 98.90 |
| ^3B2u | 2 | 0.5634599 | 15.33252 | 123665.162 | 99.06 |
| ^3B2u | 3 | 0.9000471 | 24.49153 | 197537.507 | 99.21 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9282214 | 25.25819 | 203721.058 | 96.36 |
| ^1B1g | 2 | 1.0413982 | 28.33789 | 228560.484 | 95.92 |
| ^1B1g | 3 | 1.0459574 | 28.46195 | 229561.105 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9223888 | 25.09948 | 202440.938 | 98.94 |
| ^3B1g | 2 | 1.0352836 | 28.17150 | 227218.474 | 98.54 |
| ^3B1g | 3 | 1.0467275 | 28.48290 | 229730.130 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5255881 | 14.30198 | 115353.251 | 96.30 |
| ^1B1u | 2 | 0.5542103 | 15.08083 | 121635.107 | 95.58 |
| ^1B1u | 3 | 0.6620583 | 18.01552 | 145305.004 | 96.72 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4794377 | 13.04616 | 105224.411 | 99.39 |
| ^3B1u | 2 | 0.5537438 | 15.06814 | 121532.723 | 98.57 |
| ^3B1u | 3 | 0.6517780 | 17.73578 | 143048.742 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5185732 | 14.11110 | 113813.669 | 96.91 |
| ^1B2g | 2 | 0.5815385 | 15.82447 | 127632.953 | 95.83 |
| ^1B2g | 3 | 0.9266212 | 25.21464 | 203369.834 | 96.46 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5094387 | 13.86253 | 111808.871 | 99.23 |
| ^3B2g | 2 | 0.5659223 | 15.39953 | 124205.589 | 98.76 |
| ^3B2g | 3 | 0.8936775 | 24.31820 | 196139.527 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5185732 | 14.11110 | 113813.669 | 96.91 |
| ^1B3g | 2 | 0.5815385 | 15.82447 | 127632.953 | 95.83 |
| ^1B3g | 3 | 0.9266212 | 25.21464 | 203369.834 | 96.46 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5094387 | 13.86253 | 111808.871 | 99.23 |
| ^3B3g | 2 | 0.5659223 | 15.39953 | 124205.589 | 98.76 |
| ^3B3g | 3 | 0.8936775 | 24.31820 | 196139.527 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9376750 | 25.51543 | 205795.862 | 97.47 |
| ^1Au | 2 | 1.0953946 | 29.80720 | 240411.332 | 96.02 |
| ^1Au | 3 | 1.0973987 | 29.86174 | 240851.181 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9236831 | 25.13470 | 202725.002 | 99.35 |
| ^3Au | 2 | 1.0858318 | 29.54699 | 238312.542 | 98.65 |
| ^3Au | 3 | 1.0981116 | 29.88114 | 241007.638 | 98.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -104.3505681674
2 ^1Ag -104.3246245385
3 ^1Ag -104.2311643511
1 ^3Ag -104.4155230232
2 ^3Ag -104.3403466917
3 ^3Ag -104.2437308211
1 ^1B3u -104.3702887480
2 ^1B3u -104.2876410383
3 ^1B3u -103.9151195440
1 ^3B3u -104.3883338321
2 ^3B3u -104.3291690310
3 ^3B3u -103.9925818549
1 ^1B2u -104.3702887482
2 ^1B2u -104.2876410384
3 ^1B2u -103.9151195441
1 ^3B2u -104.3883338322
2 ^3B2u -104.3291690311
3 ^3B2u -103.9925818549
1 ^1B1g -103.9644075258
2 ^1B1g -103.8512307698
3 ^1B1g -103.8466716069
1 ^3B1g -103.9702401803
2 ^3B1g -103.8573454186
3 ^3B1g -103.8459014742
1 ^1B1u -104.3670408816
2 ^1B1u -104.3384186409
3 ^1B1u -104.2305706536
1 ^3B1u -104.4131912722
2 ^3B1u -104.3388851382
3 ^3B1u -104.2408509410
1 ^1B2g -104.3740557337
2 ^1B2g -104.3110904445
3 ^1B2g -103.9660078211
1 ^3B2g -104.3831902678
2 ^3B2g -104.3267066611
3 ^3B2g -103.9989515214
1 ^1B3g -104.3740557337
2 ^1B3g -104.3110904446
3 ^1B3g -103.9660078212
1 ^3B3g -104.3831902678
2 ^3B3g -104.3267066612
3 ^3B3g -103.9989515215
1 ^1Au -103.9549540215
2 ^1Au -103.7972343342
3 ^1Au -103.7952302374
1 ^3Au -103.9689458911
2 ^3Au -103.8067971271
3 ^3Au -103.7945173664
Total SCF energy: -104.5582614670
Total RSTAR energy: -104.8926289722
Total CCSD energy: -104.9011793328
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5469479 | 14.88321 | 120041.182 | 95.77 |
| ^1Ag | 2 | 0.5695834 | 15.49915 | 125009.109 | 96.35 |
| ^1Ag | 3 | 0.6676442 | 18.16752 | 146530.967 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4777686 | 13.00074 | 104858.086 | 99.20 |
| ^3Ag | 2 | 0.5555261 | 15.11663 | 121923.886 | 98.73 |
| ^3Ag | 3 | 0.6531183 | 17.77225 | 143342.902 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5252829 | 14.29367 | 115286.269 | 95.32 |
| ^1B3u | 2 | 0.6053796 | 16.47322 | 132865.471 | 96.32 |
| ^1B3u | 3 | 0.9753064 | 26.53944 | 214055.000 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5045153 | 13.72856 | 110728.314 | 98.83 |
| ^3B3u | 2 | 0.5648339 | 15.36991 | 123966.713 | 98.96 |
| ^3B3u | 3 | 0.8988530 | 24.45903 | 197275.428 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5252829 | 14.29367 | 115286.269 | 95.32 |
| ^1B2u | 2 | 0.6053796 | 16.47322 | 132865.471 | 96.32 |
| ^1B2u | 3 | 0.9753064 | 26.53944 | 214055.000 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5045153 | 13.72856 | 110728.314 | 98.83 |
| ^3B2u | 2 | 0.5648339 | 15.36991 | 123966.713 | 98.96 |
| ^3B2u | 3 | 0.8988530 | 24.45903 | 197275.428 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9238364 | 25.13887 | 202758.644 | 95.43 |
| ^1B1g | 2 | 1.0443879 | 28.41924 | 229216.645 | 95.58 |
| ^1B1g | 3 | 1.0484690 | 28.53029 | 230112.345 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9180314 | 24.98091 | 201484.610 | 98.72 |
| ^3B1g | 2 | 1.0374454 | 28.23032 | 227692.940 | 98.51 |
| ^3B1g | 3 | 1.0492303 | 28.55101 | 230279.435 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5254297 | 14.29767 | 115318.488 | 95.55 |
| ^1B1u | 2 | 0.5597411 | 15.23133 | 122848.973 | 95.38 |
| ^1B1u | 3 | 0.6633809 | 18.05151 | 145595.282 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4795739 | 13.04987 | 105254.311 | 99.33 |
| ^3B1u | 2 | 0.5583730 | 15.19410 | 122548.715 | 98.60 |
| ^3B1u | 3 | 0.6531439 | 17.77295 | 143348.526 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5177012 | 14.08737 | 113622.283 | 96.23 |
| ^1B2g | 2 | 0.5852509 | 15.92549 | 128447.725 | 95.63 |
| ^1B2g | 3 | 0.9284713 | 25.26499 | 203775.899 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5082219 | 13.82942 | 111541.810 | 99.09 |
| ^3B2g | 2 | 0.5682280 | 15.46227 | 124711.631 | 98.73 |
| ^3B2g | 3 | 0.8946738 | 24.34531 | 196358.190 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5177012 | 14.08737 | 113622.283 | 96.23 |
| ^1B3g | 2 | 0.5852509 | 15.92549 | 128447.725 | 95.63 |
| ^1B3g | 3 | 0.9284713 | 25.26499 | 203775.899 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5082219 | 13.82942 | 111541.810 | 99.09 |
| ^3B3g | 2 | 0.5682280 | 15.46227 | 124711.631 | 98.73 |
| ^3B3g | 3 | 0.8946738 | 24.34531 | 196358.190 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9329994 | 25.38820 | 204769.688 | 96.23 |
| ^1Au | 2 | 1.0977521 | 29.87135 | 240928.730 | 95.38 |
| ^1Au | 3 | 1.1017009 | 29.97881 | 241795.387 | 96.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9191081 | 25.01020 | 201720.905 | 99.06 |
| ^3Au | 2 | 1.0893606 | 29.64301 | 239087.012 | 98.72 |
| ^3Au | 3 | 1.0999004 | 29.92981 | 241400.243 | 98.40 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -104.3542314567
2 ^1Ag -104.3315959156
3 ^1Ag -104.2335351152
1 ^3Ag -104.4234107361
2 ^3Ag -104.3456532275
3 ^3Ag -104.2480610111
1 ^1B3u -104.3758964374
2 ^1B3u -104.2957996984
3 ^1B3u -103.9258729795
1 ^3B3u -104.3966640055
2 ^3B3u -104.3363454251
3 ^3B3u -104.0023263380
1 ^1B2u -104.3758964373
2 ^1B2u -104.2957996984
3 ^1B2u -103.9258729795
1 ^3B2u -104.3966640054
2 ^3B2u -104.3363454251
3 ^3B2u -104.0023263379
1 ^1B1g -103.9773429672
2 ^1B1g -103.8567914410
3 ^1B1g -103.8527103354
1 ^3B1g -103.9831478937
2 ^3B1g -103.8637339538
3 ^3B1g -103.8519490136
1 ^1B1u -104.3757496340
2 ^1B1u -104.3414382221
3 ^1B1u -104.2377984128
1 ^3B1u -104.4216054001
2 ^3B1u -104.3428062992
3 ^3B1u -104.2480353840
1 ^1B2g -104.3834781138
2 ^1B2g -104.3159284289
3 ^1B2g -103.9727080108
1 ^3B2g -104.3929574474
2 ^3B2g -104.3329513291
3 ^3B2g -104.0065055826
1 ^1B3g -104.3834781138
2 ^1B3g -104.3159284288
3 ^1B3g -103.9727080108
1 ^3B3g -104.3929574474
2 ^3B3g -104.3329513290
3 ^3B3g -104.0065055826
1 ^1Au -103.9681799757
2 ^1Au -103.8034272572
3 ^1Au -103.7994784779
1 ^3Au -103.9820712555
2 ^3Au -103.8118187419
3 ^3Au -103.8012788838
Total SCF energy: -104.5582614670
Total RSTAR energy: -104.9011793328
Total CC3 energy: -104.9098651159
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5432204 | 14.78178 | 119223.086 | 94.49 |
| ^1Ag | 2 | 0.5686822 | 15.47463 | 124811.310 | 95.50 |
| ^1Ag | 3 | 0.6639842 | 18.06793 | 145727.681 | 93.60 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4777409 | 12.99999 | 104852.002 | 98.99 |
| ^3Ag | 2 | 0.5542224 | 15.08116 | 121637.766 | 98.35 |
| ^3Ag | 3 | 0.6506259 | 17.70443 | 142795.875 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5224603 | 14.21687 | 114666.777 | 93.89 |
| ^1B3u | 2 | 0.6050320 | 16.46376 | 132789.166 | 95.44 |
| ^1B3u | 3 | 0.9734875 | 26.48994 | 213655.813 | 94.58 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5036457 | 13.70490 | 110537.462 | 98.48 |
| ^3B3u | 2 | 0.5642966 | 15.35529 | 123848.781 | 98.70 |
| ^3B3u | 3 | 0.8976494 | 24.42628 | 197011.269 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5224603 | 14.21687 | 114666.777 | 93.89 |
| ^1B2u | 2 | 0.6050320 | 16.46376 | 132789.166 | 95.44 |
| ^1B2u | 3 | 0.9734875 | 26.48994 | 213655.813 | 94.58 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5036457 | 13.70490 | 110537.462 | 98.48 |
| ^3B2u | 2 | 0.5642966 | 15.35529 | 123848.781 | 98.70 |
| ^3B2u | 3 | 0.8976494 | 24.42628 | 197011.269 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9210616 | 25.06336 | 202149.657 | 93.98 |
| ^1B1g | 2 | 1.0405175 | 28.31392 | 228367.199 | 93.74 |
| ^1B1g | 3 | 1.0446947 | 28.42759 | 229283.976 | 93.71 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9163628 | 24.93550 | 201118.395 | 98.28 |
| ^3B1g | 2 | 1.0341940 | 28.14185 | 226979.349 | 97.84 |
| ^3B1g | 3 | 1.0452241 | 28.44199 | 229400.169 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5239253 | 14.25673 | 114988.316 | 94.53 |
| ^1B1u | 2 | 0.5570244 | 15.15740 | 122252.718 | 93.99 |
| ^1B1u | 3 | 0.6627057 | 18.03314 | 145447.077 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4801770 | 13.06628 | 105386.660 | 99.18 |
| ^3B1u | 2 | 0.5563735 | 15.13969 | 122109.868 | 98.15 |
| ^3B1u | 3 | 0.6527760 | 17.76294 | 143267.763 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5175549 | 14.08339 | 113590.177 | 95.41 |
| ^1B2g | 2 | 0.5827106 | 15.85636 | 127890.200 | 94.31 |
| ^1B2g | 3 | 0.9255320 | 25.18501 | 203130.794 | 94.79 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5087375 | 13.84345 | 111654.965 | 98.88 |
| ^3B2g | 2 | 0.5664579 | 15.41410 | 124323.142 | 98.35 |
| ^3B2g | 3 | 0.8913804 | 24.25570 | 195635.389 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5175549 | 14.08339 | 113590.177 | 95.41 |
| ^1B3g | 2 | 0.5827106 | 15.85636 | 127890.200 | 94.31 |
| ^1B3g | 3 | 0.9255320 | 25.18501 | 203130.794 | 94.79 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5087375 | 13.84345 | 111654.965 | 98.88 |
| ^3B3g | 2 | 0.5664579 | 15.41410 | 124323.142 | 98.35 |
| ^3B3g | 3 | 0.8913804 | 24.25570 | 195635.389 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9322538 | 25.36792 | 204606.050 | 95.12 |
| ^1Au | 2 | 1.0941184 | 29.77248 | 240131.234 | 93.42 |
| ^1Au | 3 | 1.0984042 | 29.88910 | 241071.857 | 94.31 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9189101 | 25.00482 | 201677.456 | 98.78 |
| ^3Au | 2 | 1.0869295 | 29.57686 | 238553.440 | 98.11 |
| ^3Au | 3 | 1.0955148 | 29.81047 | 240437.699 | 97.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -104.3666447594
2 ^1Ag -104.3411829385
3 ^1Ag -104.2458809390
1 ^3Ag -104.4321242377
2 ^3Ag -104.3556426713
3 ^3Ag -104.2592392293
1 ^1B3u -104.3874048339
2 ^1B3u -104.3048331540
3 ^1B3u -103.9363775926
1 ^3B3u -104.4062193762
2 ^3B3u -104.3455685455
3 ^3B3u -104.0122157156
1 ^1B2u -104.3874048340
2 ^1B2u -104.3048331540
3 ^1B2u -103.9363775926
1 ^3B2u -104.4062193762
2 ^3B2u -104.3455685455
3 ^3B2u -104.0122157156
1 ^1B1g -103.9888034992
2 ^1B1g -103.8693475879
3 ^1B1g -103.8651704422
1 ^3B1g -103.9935022728
2 ^3B1g -103.8756710965
3 ^3B1g -103.8646410278
1 ^1B1u -104.3859397948
2 ^1B1u -104.3528407422
3 ^1B1u -104.2471594656
1 ^3B1u -104.4296881585
2 ^3B1u -104.3534916132
3 ^3B1u -104.2570891526
1 ^1B2g -104.3923101851
2 ^1B2g -104.3271544821
3 ^1B2g -103.9843331081
1 ^3B2g -104.4011276559
2 ^3B2g -104.3434071965
3 ^3B2g -104.0184846888
1 ^1B3g -104.3923101851
2 ^1B3g -104.3271544821
3 ^1B3g -103.9843331081
1 ^3B3g -104.4011276559
2 ^3B3g -104.3434071965
3 ^3B3g -104.0184846887
1 ^1Au -103.9776113475
2 ^1Au -103.8157466973
3 ^1Au -103.8114609039
1 ^3Au -103.9909550067
2 ^3Au -103.8229356568
3 ^3Au -103.8143503440
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 31985.822 8031.137
Date and time (Linux) : Thu Jan 23 22:19:15 2020
Host name : nazare023.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 53 minutes 9 seconds
Total wall time used in DALTON: 2 hours 13 minutes 52 seconds
Date and time (Linux) : Thu Jan 23 22:19:15 2020
Host name : nazare023.cluster
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