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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 20:00:03 2020
Host name : nazare066.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.60000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.830468 0.000000 1.000000 0.000000
IC 3.830468 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 131936.62 MHz ( 4.400932 cm-1)
@ Nuclear repulsion energy : 67.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F s 9 + 10
6 F pz 15 - 16
7 F pz 21 - 22
8 F pz 27 - 28
9 F pz 33 - 34
10 F dxx 35 + 36
11 F dyy 41 + 42
12 F dzz 45 + 46
13 F dxx 47 + 48
14 F dyy 53 + 54
15 F dzz 57 + 58
16 F dxx 59 + 60
17 F dyy 65 + 66
18 F dzz 69 + 70
19 F fxxz 75 - 76
20 F fyyz 85 - 86
21 F fzzz 89 - 90
22 F fxxz 95 - 96
23 F fyyz 105 - 106
24 F fzzz 109 - 110
25 F g500 111 + 112
26 F g500 117 + 118
27 F g500 121 + 122
28 F g500 131 + 132
29 F g500 135 + 136
30 F g500 139 + 140
Symmetry B3u( 2)
31 F px 11 + 12
32 F px 17 + 18
33 F px 23 + 24
34 F px 29 + 30
35 F dxz 39 - 40
36 F dxz 51 - 52
37 F dxz 63 - 64
38 F fxxx 71 + 72
39 F fxyy 77 + 78
40 F fxzz 81 + 82
41 F fxxx 91 + 92
42 F fxyy 97 + 98
43 F fxzz 101 + 102
44 F g500 115 - 116
45 F g500 125 - 126
46 F g500 129 - 130
Symmetry B2u( 3)
47 F py 13 + 14
48 F py 19 + 20
49 F py 25 + 26
50 F py 31 + 32
51 F dyz 43 - 44
52 F dyz 55 - 56
53 F dyz 67 - 68
54 F fxxy 73 + 74
55 F fyyy 83 + 84
56 F fyzz 87 + 88
57 F fxxy 93 + 94
58 F fyyy 103 + 104
59 F fyzz 107 + 108
60 F g500 119 - 120
61 F g500 133 - 134
62 F g500 137 - 138
Symmetry B1g( 4)
63 F dxy 37 + 38
64 F dxy 49 + 50
65 F dxy 61 + 62
66 F fxyz 79 - 80
67 F fxyz 99 - 100
68 F g500 113 + 114
69 F g500 123 + 124
70 F g500 127 + 128
Symmetry B1u( 5)
71 F s 1 - 2
72 F s 3 - 4
73 F s 5 - 6
74 F s 7 - 8
75 F s 9 - 10
76 F pz 15 + 16
77 F pz 21 + 22
78 F pz 27 + 28
79 F pz 33 + 34
80 F dxx 35 - 36
81 F dyy 41 - 42
82 F dzz 45 - 46
83 F dxx 47 - 48
84 F dyy 53 - 54
85 F dzz 57 - 58
86 F dxx 59 - 60
87 F dyy 65 - 66
88 F dzz 69 - 70
89 F fxxz 75 + 76
90 F fyyz 85 + 86
91 F fzzz 89 + 90
92 F fxxz 95 + 96
93 F fyyz 105 + 106
94 F fzzz 109 + 110
95 F g500 111 - 112
96 F g500 117 - 118
97 F g500 121 - 122
98 F g500 131 - 132
99 F g500 135 - 136
100 F g500 139 - 140
Symmetry B2g( 6)
101 F px 11 - 12
102 F px 17 - 18
103 F px 23 - 24
104 F px 29 - 30
105 F dxz 39 + 40
106 F dxz 51 + 52
107 F dxz 63 + 64
108 F fxxx 71 - 72
109 F fxyy 77 - 78
110 F fxzz 81 - 82
111 F fxxx 91 - 92
112 F fxyy 97 - 98
113 F fxzz 101 - 102
114 F g500 115 + 116
115 F g500 125 + 126
116 F g500 129 + 130
Symmetry B3g( 7)
117 F py 13 - 14
118 F py 19 - 20
119 F py 25 - 26
120 F py 31 - 32
121 F dyz 43 + 44
122 F dyz 55 + 56
123 F dyz 67 + 68
124 F fxxy 73 - 74
125 F fyyy 83 - 84
126 F fyzz 87 - 88
127 F fxxy 93 - 94
128 F fyyy 103 - 104
129 F fyzz 107 - 108
130 F g500 119 + 120
131 F g500 133 + 134
132 F g500 137 + 138
Symmetry Au ( 8)
133 F dxy 37 - 38
134 F dxy 49 - 50
135 F dxy 61 - 62
136 F fxyz 79 + 80
137 F fxyz 99 + 100
138 F g500 113 - 114
139 F g500 123 - 124
140 F g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.41 seconds
Total CPU time used in HERMIT: 2.60 seconds
Total wall time used in HERMIT: 0.66 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.603910 -2.313174 -0.553346
Huckel EHT eigenvalues for symmetry : 2
-1.010357
Huckel EHT eigenvalues for symmetry : 3
-1.010357
Huckel EHT eigenvalues for symmetry : 5
-26.486882 -1.226376 -0.186712
Huckel EHT eigenvalues for symmetry : 6
-0.449643
Huckel EHT eigenvalues for symmetry : 7
-0.449643
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 20:00:03 2020
Host name : nazare066.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -193.791010179 8.64D+00 -1.94D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.930293
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -195.357322971 2.31D+00 -1.57D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.917369
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -195.514691361 8.75D-01 -1.57D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.941798
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -195.536120361 1.20D-01 -2.14D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934311
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -195.537309515 2.97D-02 -1.19D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.935111
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -195.537359683 3.50D-03 -5.02D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934913
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -195.537360476 6.62D-04 -7.93D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934932
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -195.537360489 3.14D-05 -1.37D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934927
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -195.537360489 2.51D-06 -3.91D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934927
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 10 -195.537360489 3.00D-07 -2.27D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -195.537360489267 3.00D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.55897028 -3.07507649 -1.21406816 0.45746602 0.58326197
1.26482257 1.66838687 1.97754285 2.65962701 4.10873296
4.23017781 5.01021873 5.20368273 5.71401647 8.21727019
10.85020037 11.01442828 12.27027762 12.67069790 14.90739432
15.11926837 15.34160899 15.49628488
2 B3u -1.57484367 0.44341605 1.80101291 1.96646036 3.95851611
4.67570019 4.89701079 6.37643189 11.29885292 12.74441169
13.77165400 14.38908445 14.70756315 19.07974127 31.54727486
34.52875235
3 B2u -1.57484367 0.44341605 1.80101291 1.96646036 3.95851611
4.67570019 4.89701079 6.37643189 11.29885292 12.74441169
13.77165400 14.38908445 14.70756315 19.07974127 31.54727486
34.52875235
4 B1g 1.26482257 4.23017781 5.20368273 11.01442828 12.67069790
14.90739432 15.34160899 30.70088555
5 B1u -26.51302712 -1.23967691 0.39034881 1.07642653 1.53170480
1.95438823 2.43974202 3.11013763 4.36923088 4.96246345
5.85571446 5.97871661 6.87399335 7.31400599 10.60841563
12.04764842 12.59509588 13.23962502 13.35997944 15.20807985
17.58066123 20.69280944
6 B2g -0.22072197 0.73747006 2.17155518 2.72655353 4.91433489
5.09381915 5.81600213 9.10605101 13.28657748 14.29850113
14.76845523 15.99354901 17.00691135 24.69883395 31.99582962
39.38515503
7 B3g -0.22072197 0.73747006 2.17155518 2.72655353 4.91433489
5.09381915 5.81600213 9.10605101 13.28657748 14.29850113
14.76845523 15.99354901 17.00691135 24.69883395 31.99582962
39.38515503
8 Au 1.95438823 4.96246345 6.87399335 12.59509588 13.23962502
15.20807985 20.96809010 31.53742032
E(LUMO) : 0.39034881 au (symmetry 5)
- E(HOMO) : -0.22072197 au (symmetry 6)
------------------------------------------
gap : 0.61107078 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.641 0.332
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -195.537360489267
@ Nuclear repulsion: 67.500000000000
@ Electronic energy: -263.037360489267
@ Final gradient norm: 0.000000299590
Date and time (Linux) : Wed Jan 22 20:00:04 2020
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7076 -0.0200 0.0025 0.0813 0.0277 0.0000 0.0983
2 F :s 0.0136 0.7281 0.2493 0.0832 0.0112 0.0000 0.6255
3 F :s 0.0016 -0.0073 -0.0125 -0.7604 -0.7535 0.0000 -2.2118
4 F :s -0.0027 -0.1981 0.1209 0.1288 -0.1391 0.0000 0.1966
5 F :s -0.0041 -0.1744 0.1561 2.7792 0.8287 -0.0000 1.9921
6 F :pz -0.0262 -0.5712 0.7463 -0.2220 0.0887 -0.0000 -0.2427
7 F :pz 0.0097 0.0142 -0.0130 0.2067 -0.0815 -0.0000 -0.0475
8 F :pz 0.0151 0.2314 -0.1447 -0.9446 0.4804 0.0000 0.5416
9 F :pz 0.0063 0.1322 -0.1229 0.4793 -2.1037 0.0000 -1.8955
10 F :dxx -0.0009 -0.0026 0.0038 -0.0295 -0.0135 -0.0088 -0.0516
11 F :dyy -0.0009 -0.0026 0.0038 -0.0295 -0.0135 0.0088 -0.0516
12 F :dzz 0.0013 0.0125 -0.0115 -0.0298 -0.0058 -0.0000 0.0073
13 F :dxx -0.0003 -0.0095 0.0077 -0.0569 -0.0334 -0.0212 -0.1314
14 F :dyy -0.0003 -0.0095 0.0077 -0.0569 -0.0334 0.0212 -0.1314
15 F :dzz -0.0045 0.0134 -0.0058 -0.0487 -0.0926 -0.0000 -0.2066
16 F :dxx -0.0001 -0.0021 -0.0016 -0.5028 -0.3321 -0.2815 -0.9995
17 F :dyy -0.0001 -0.0021 -0.0016 -0.5028 -0.3321 0.2815 -0.9995
18 F :dzz -0.0006 0.0032 -0.0203 -0.5769 0.0983 -0.0000 0.5623
21 F :fzzz -0.0004 -0.0033 0.0019 0.0050 -0.0057 -0.0000 -0.0120
22 F :fxxz -0.0005 -0.0058 0.0011 0.1027 -0.0589 0.0019 -0.0519
23 F :fyyz -0.0005 -0.0058 0.0011 0.1027 -0.0589 -0.0019 -0.0519
24 F :fzzz -0.0003 -0.0094 0.0043 0.1123 -0.1452 -0.0000 -0.3180
25 F :g500 -0.0001 0.0004 -0.0002 -0.0093 -0.0075 0.0050 -0.0220
26 F :g500 -0.0002 0.0008 -0.0003 -0.0186 -0.0150 0.0000 -0.0440
27 F :g500 0.0002 0.0006 -0.0006 -0.0195 -0.0056 0.0019 -0.0190
28 F :g500 -0.0001 0.0004 -0.0002 -0.0093 -0.0075 -0.0050 -0.0220
29 F :g500 0.0002 0.0006 -0.0006 -0.0195 -0.0056 -0.0019 -0.0190
30 F :g500 0.0003 0.0011 -0.0018 -0.0106 0.0065 -0.0000 0.0188
Orbital 8 9 10 11 12 13
1 F :s 0.2002 0.0143 0.1646 -0.0000 0.3525 0.0000
2 F :s 1.1393 0.0871 0.3732 -0.0000 0.7602 0.0000
3 F :s -1.4412 1.2763 -5.1628 -0.0000 -3.6845 0.0000
4 F :s 3.1232 6.7403 5.7613 -0.0000 8.0883 -0.0000
5 F :s 2.6672 -0.8854 1.6313 0.0000 2.2709 -0.0000
6 F :pz 0.4203 -0.2604 0.1887 0.0000 -0.3899 -0.0000
7 F :pz 0.2481 -3.8808 -1.1892 0.0000 0.0701 -0.0000
8 F :pz -1.1108 16.8749 5.3621 -0.0000 -0.8760 0.0000
9 F :pz 0.6092 0.8219 -1.3742 -0.0000 0.4750 0.0000
10 F :dxx -0.0591 0.0021 -0.0820 -0.0382 -0.1411 0.0547
11 F :dyy -0.0591 0.0021 -0.0820 0.0382 -0.1411 -0.0547
12 F :dzz -0.0839 -0.0330 -0.0497 0.0000 -0.1700 -0.0000
13 F :dxx -0.1247 -0.0289 -0.2814 -0.0556 -0.3454 0.0185
14 F :dyy -0.1247 -0.0289 -0.2814 0.0556 -0.3454 -0.0185
15 F :dzz -0.0606 0.1712 -0.5979 0.0000 -0.2067 0.0000
16 F :dxx -0.8370 0.7326 -1.0695 0.1951 -1.0430 -0.1160
17 F :dyy -0.8370 0.7326 -1.0695 -0.1951 -1.0430 0.1160
18 F :dzz -1.7626 -3.8138 -0.1252 0.0000 -1.8813 -0.0000
19 F :fxxz 0.0090 -0.0452 -0.0474 -0.0108 0.0227 -0.0308
20 F :fyyz 0.0090 -0.0452 -0.0474 0.0108 0.0227 0.0308
21 F :fzzz 0.0142 -0.0139 -0.0339 -0.0000 0.0358 -0.0000
22 F :fxxz 0.1579 -1.5411 -0.6417 0.1954 0.2166 0.3033
23 F :fyyz 0.1579 -1.5411 -0.6417 -0.1954 0.2166 -0.3033
24 F :fzzz 0.2869 -1.0215 -1.1393 0.0000 0.5175 -0.0000
25 F :g500 -0.0191 0.0053 -0.0474 -0.0243 -0.0459 0.0373
26 F :g500 -0.0382 0.0105 -0.0949 -0.0000 -0.0917 0.0000
27 F :g500 -0.0477 -0.0077 -0.0401 -0.0201 -0.1089 0.0348
28 F :g500 -0.0191 0.0053 -0.0474 0.0243 -0.0459 -0.0373
29 F :g500 -0.0477 -0.0077 -0.0401 0.0201 -0.1089 -0.0348
30 F :g500 -0.0393 -0.0683 0.0240 0.0000 -0.0870 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7629 -0.2197 0.4333 0.4417 -0.0000 0.0339 0.5938
2 F :px -0.0014 0.3608 1.0393 0.9539 0.0000 0.3788 -1.2739
3 F :px -0.1397 -1.7574 -5.0705 -3.4700 -0.0000 -3.4656 5.7105
4 F :px -0.1441 0.9137 0.6316 0.2365 0.0000 0.3282 -0.5514
5 F :dxz -0.0149 0.0077 -0.0259 0.0166 0.0000 0.0809 0.0168
6 F :dxz -0.0421 0.0160 -0.0099 -0.1252 -0.0000 0.5045 0.2458
7 F :dxz -0.0119 0.0008 -0.5781 0.8987 -0.0000 -0.8667 -0.5853
8 F :fxxx -0.0004 0.0105 0.0215 0.0185 -0.0118 0.0306 -0.0600
9 F :fxyy -0.0004 0.0105 0.0215 0.0185 0.0354 0.0306 -0.0600
10 F :fxzz 0.0063 0.0086 0.0251 0.0327 0.0000 -0.0022 -0.0822
11 F :fxxx 0.0037 0.1900 0.5088 0.4466 0.1256 0.3789 -0.9706
12 F :fxyy 0.0037 0.1900 0.5088 0.4466 -0.3768 0.3789 -0.9706
13 F :fxzz 0.0088 0.1869 0.5808 0.3219 -0.0000 0.7703 -0.5635
14 F :g500 0.0008 0.0015 0.0087 -0.0054 0.0011 0.0522 0.0247
15 F :g500 0.0008 0.0015 0.0087 -0.0054 -0.0032 0.0522 0.0247
16 F :g500 -0.0004 0.0014 -0.0058 0.0166 0.0000 -0.0129 -0.0190
Orbital 8 9 10 11
1 F :px -0.1476 0.0000 -0.4873 3.1752
2 F :px -1.3149 -0.0000 0.6134 -2.5130
3 F :px 0.5391 -0.0000 1.8025 -2.9358
4 F :px 0.0634 -0.0000 -0.0155 -0.6478
5 F :dxz -0.1149 0.0000 0.0983 -0.3112
6 F :dxz 0.6597 0.0000 1.0550 3.0008
7 F :dxz -0.9359 0.0000 0.4789 -0.6560
8 F :fxxx 0.0221 0.0263 0.0035 0.0661
9 F :fxyy 0.0221 -0.0788 0.0035 0.0661
10 F :fxzz -0.0433 -0.0000 -0.0591 -0.2717
11 F :fxxx -0.3056 -0.0328 -0.1773 0.0958
12 F :fxyy -0.3056 0.0985 -0.1773 0.0958
13 F :fxzz 0.9976 0.0000 -0.5516 1.0608
14 F :g500 -0.0411 -0.1189 -0.2947 -0.2189
15 F :g500 -0.0411 0.3568 -0.2947 -0.2189
16 F :g500 -0.1308 0.0000 0.0387 -0.5741
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7629 -0.2197 0.4333 0.4417 -0.0000 0.0339 0.5938
2 F :py -0.0014 0.3608 1.0393 0.9539 0.0000 0.3788 -1.2739
3 F :py -0.1397 -1.7574 -5.0705 -3.4700 -0.0000 -3.4656 5.7105
4 F :py -0.1441 0.9137 0.6316 0.2365 0.0000 0.3282 -0.5514
5 F :dyz -0.0149 0.0077 -0.0259 0.0166 0.0000 0.0809 0.0168
6 F :dyz -0.0421 0.0160 -0.0099 -0.1252 -0.0000 0.5045 0.2458
7 F :dyz -0.0119 0.0008 -0.5781 0.8987 -0.0000 -0.8667 -0.5853
8 F :fxxy -0.0004 0.0105 0.0215 0.0185 0.0354 0.0306 -0.0600
9 F :fyyy -0.0004 0.0105 0.0215 0.0185 -0.0118 0.0306 -0.0600
10 F :fyzz 0.0063 0.0086 0.0251 0.0327 0.0000 -0.0022 -0.0822
11 F :fxxy 0.0037 0.1900 0.5088 0.4466 -0.3768 0.3789 -0.9706
12 F :fyyy 0.0037 0.1900 0.5088 0.4466 0.1256 0.3789 -0.9706
13 F :fyzz 0.0088 0.1869 0.5808 0.3219 -0.0000 0.7703 -0.5635
14 F :g500 0.0008 0.0015 0.0087 -0.0054 -0.0032 0.0522 0.0247
15 F :g500 0.0008 0.0015 0.0087 -0.0054 0.0011 0.0522 0.0247
16 F :g500 -0.0004 0.0014 -0.0058 0.0166 0.0000 -0.0129 -0.0190
Orbital 8 9 10 11
1 F :py -0.1476 0.0000 -0.4873 3.1752
2 F :py -1.3149 -0.0000 0.6134 -2.5130
3 F :py 0.5391 0.0000 1.8025 -2.9358
4 F :py 0.0634 -0.0000 -0.0155 -0.6478
5 F :dyz -0.1149 0.0000 0.0983 -0.3112
6 F :dyz 0.6597 0.0000 1.0550 3.0008
7 F :dyz -0.9359 0.0000 0.4789 -0.6560
8 F :fxxy 0.0221 -0.0788 0.0035 0.0661
9 F :fyyy 0.0221 0.0263 0.0035 0.0661
10 F :fyzz -0.0433 -0.0000 -0.0591 -0.2717
11 F :fxxy -0.3056 0.0985 -0.1773 0.0958
12 F :fyyy -0.3056 -0.0328 -0.1773 0.0958
13 F :fyzz 0.9976 0.0000 -0.5516 1.0608
14 F :g500 -0.0411 0.3568 -0.2947 -0.2189
15 F :g500 -0.0411 -0.1189 -0.2947 -0.2189
16 F :g500 -0.1308 0.0000 0.0387 -0.5741
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0177 0.0765 0.1094 -0.0000 -0.0031 -0.1531 -0.1454
2 F :dxy 0.0424 0.1111 0.0369 0.0000 0.8737 3.3426 2.4154
3 F :dxy 0.5629 -0.3901 -0.2319 -0.0000 0.1392 0.0533 -0.0313
4 F :fxyz -0.0064 0.0216 -0.0615 0.0000 -0.3919 0.4419 -0.5454
5 F :fxyz -0.0038 -0.3908 0.6067 -0.0000 0.1353 -0.2742 0.3449
6 F :g500 -0.0100 0.0487 0.0746 -0.1879 -0.1884 -0.4378 -0.1891
7 F :g500 -0.0100 0.0487 0.0746 0.1879 -0.1884 -0.4378 -0.1891
8 F :g500 -0.0038 0.0401 0.0695 -0.0000 0.1446 -0.3491 -0.7103
Orbital 8
1 F :dxy -3.7640
2 F :dxy 15.2773
3 F :dxy -0.4262
4 F :fxyz -0.0113
5 F :fxyz 0.0128
6 F :g500 -1.6325
7 F :g500 -1.6325
8 F :g500 -1.6291
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7096 -0.0015 -0.0418 0.0978 -0.0346 -0.0000 -0.1443
2 F :s 0.0109 0.6075 -0.3398 0.1869 0.1536 -0.0000 -0.6467
3 F :s -0.0015 0.0028 0.3537 -2.0384 -0.2699 0.0000 3.3141
4 F :s 0.0149 -0.0386 -7.0649 -24.4364 -39.4266 0.0000 45.5278
5 F :s -0.0061 0.1760 -14.8258 36.9630 -5.4673 -0.0000 -31.7511
6 F :pz -0.0237 0.3869 -0.1123 -0.1682 0.0139 0.0000 -0.6114
7 F :pz 0.0192 -0.0078 -0.2197 -1.0309 -1.3506 0.0000 2.3614
8 F :pz -0.0098 -0.0273 6.2063 16.5987 30.4265 -0.0000 -36.5834
9 F :pz 0.0060 -0.0699 4.2419 -6.5069 2.2785 0.0000 4.6058
10 F :dxx -0.0009 0.0027 0.0162 -0.0348 0.0305 -0.0055 0.0495
11 F :dyy -0.0009 0.0027 0.0162 -0.0348 0.0305 0.0055 0.0495
12 F :dzz 0.0005 -0.0016 0.0130 -0.0480 -0.0073 -0.0000 0.0710
13 F :dxx -0.0002 0.0037 0.0472 -0.0981 0.0917 -0.0469 0.1683
14 F :dyy -0.0002 0.0037 0.0472 -0.0981 0.0917 0.0469 0.1683
15 F :dzz -0.0058 0.0022 -0.1342 -0.5364 -0.7462 0.0000 0.9723
16 F :dxx 0.0013 0.0072 0.2749 -2.8610 -1.1657 -0.7663 4.6682
17 F :dyy 0.0013 0.0072 0.2749 -2.8610 -1.1657 0.7663 4.6682
18 F :dzz 0.0029 -0.0166 -0.7152 -4.9595 -5.8867 0.0000 8.5784
19 F :fxxz -0.0004 0.0003 -0.0065 -0.0156 -0.0293 -0.0012 0.0378
20 F :fyyz -0.0004 0.0003 -0.0065 -0.0156 -0.0293 0.0012 0.0378
21 F :fzzz -0.0003 0.0002 0.0043 0.0001 0.0110 -0.0000 0.0084
22 F :fxxz 0.0014 0.0014 -0.2319 -0.7555 -1.1964 0.1576 1.6841
23 F :fyyz 0.0014 0.0014 -0.2319 -0.7555 -1.1964 -0.1576 1.6841
24 F :fzzz 0.0015 0.0030 -0.1571 -0.5967 -0.8592 0.0000 1.3676
25 F :g500 -0.0001 0.0004 0.0071 -0.0100 0.0154 0.0060 0.0097
26 F :g500 -0.0002 0.0008 0.0143 -0.0201 0.0308 -0.0000 0.0194
27 F :g500 0.0002 -0.0004 0.0133 -0.0402 0.0067 -0.0170 0.0762
28 F :g500 -0.0001 0.0004 0.0071 -0.0100 0.0154 -0.0060 0.0097
29 F :g500 0.0002 -0.0004 0.0133 -0.0402 0.0067 0.0170 0.0762
30 F :g500 0.0003 -0.0005 0.0025 -0.0256 -0.0144 0.0000 0.0511
Orbital 8 9 10 11 12
1 F :s -0.1977 -0.1213 -0.0000 -0.0703 0.3524
2 F :s -1.3058 -0.5472 -0.0000 -0.1411 0.5999
3 F :s 2.2796 4.3242 0.0000 6.4011 -7.8754
4 F :s -40.7409 82.0421 -0.0000 -26.8668 18.6656
5 F :s -20.9261 -18.4231 -0.0000 -0.9878 27.2311
6 F :pz 0.3118 1.0701 -0.0000 0.0357 0.3454
7 F :pz -1.0667 5.8467 -0.0000 -3.3064 -1.5486
8 F :pz 30.5048 -76.6751 0.0000 17.4115 -1.3830
9 F :pz 4.0980 1.4233 0.0000 0.2023 -4.3334
10 F :dxx 0.0694 0.0097 -0.0209 0.0705 -0.1840
11 F :dyy 0.0694 0.0097 0.0209 0.0705 -0.1840
12 F :dzz 0.0622 0.1399 0.0000 -0.1139 -0.1699
13 F :dxx 0.2324 0.1213 -0.0015 0.1292 -0.7067
14 F :dyy 0.2324 0.1213 0.0015 0.1292 -0.7067
15 F :dzz -0.4073 1.8321 -0.0000 2.3832 -0.3956
16 F :dxx 0.8046 5.7349 0.8223 -0.4847 -3.8375
17 F :dyy 0.8046 5.7349 -0.8223 -0.4847 -3.8375
18 F :dzz -3.8171 13.6645 -0.0000 -1.7383 -2.2989
19 F :fxxz -0.0251 0.0830 -0.0016 0.0078 0.0014
20 F :fyyz -0.0251 0.0830 0.0016 0.0078 0.0014
21 F :fzzz 0.0096 0.0239 -0.0000 -0.1381 -0.0482
22 F :fxxz -1.0323 3.8722 -0.7341 0.0861 -0.4383
23 F :fyyz -1.0323 3.8722 0.7341 0.0861 -0.4383
24 F :fzzz -0.7272 3.1847 -0.0000 -1.1358 -0.7392
25 F :g500 0.0360 -0.0128 -0.0133 0.0548 -0.0690
26 F :g500 0.0720 -0.0256 0.0000 0.1095 -0.1381
27 F :g500 0.0507 0.1271 0.0694 -0.1841 -0.1949
28 F :g500 0.0360 -0.0128 0.0133 0.0548 -0.0690
29 F :g500 0.0507 0.1271 -0.0694 -0.1841 -0.1949
30 F :g500 0.0062 0.1027 -0.0000 -0.0953 -0.0758
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7388 -0.4640 -0.5202 -0.3199 0.7956 0.0000 0.3725
2 F :px 0.0321 0.6218 -0.7858 -3.2649 -2.4618 -0.0000 -1.8928
3 F :px 0.0892 -1.8463 -3.1102 22.7240 2.8919 0.0000 18.8212
4 F :px 0.5060 2.9273 -2.1830 -0.0855 -1.8020 0.0000 -0.0485
5 F :dxz 0.0066 -0.0166 0.0434 -0.0207 0.0622 0.0000 -0.0165
6 F :dxz 0.0050 0.0020 0.2561 -0.6885 0.1824 -0.0000 -0.7197
7 F :dxz -0.0315 -0.5429 3.7144 -5.6138 2.3667 -0.0000 -4.5149
8 F :fxxx 0.0007 0.0092 -0.0087 -0.0438 -0.0415 0.0142 -0.0677
9 F :fxyy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 -0.0427 -0.0677
10 F :fxzz -0.0002 0.0088 -0.0273 0.0300 -0.0693 0.0000 -0.0084
11 F :fxxx 0.0086 0.2409 -0.1589 -1.5865 -0.8790 -0.2056 -1.6198
12 F :fxyy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 0.6169 -1.6198
13 F :fxzz 0.0111 0.3284 -0.6371 -0.8944 -1.7661 -0.0000 -0.3559
14 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 0.0095 -0.0054
15 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 -0.0285 -0.0054
16 F :g500 0.0001 -0.0135 0.0555 -0.0653 0.1020 -0.0000 -0.0745
Orbital 8 9 10 11
1 F :px -0.7536 1.8635 -0.0000 3.7594
2 F :px -2.3361 0.7469 0.0000 -1.6233
3 F :px -0.5453 -0.3413 -0.0000 -9.2776
4 F :px -0.8317 -0.0696 0.0000 -0.9510
5 F :dxz 0.3698 0.2750 -0.0000 -0.1180
6 F :dxz 1.2117 -3.4953 0.0000 2.5573
7 F :dxz 2.6100 -1.0510 0.0000 1.6851
8 F :fxxx -0.0341 0.0215 0.0698 -0.0538
9 F :fxyy -0.0341 0.0215 -0.2095 -0.0538
10 F :fxzz -0.0912 0.3953 -0.0000 0.1513
11 F :fxxx -0.4963 0.1749 -0.1311 0.7499
12 F :fxyy -0.4963 0.1749 0.3932 0.7499
13 F :fxzz -1.8498 0.9112 0.0000 0.0852
14 F :g500 0.2140 0.4101 0.1944 -0.2967
15 F :g500 0.2140 0.4101 -0.5831 -0.2967
16 F :g500 0.2842 -0.1883 -0.0000 -0.0891
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7388 -0.4640 -0.5202 -0.3199 0.7956 -0.0000 0.3725
2 F :py 0.0321 0.6218 -0.7858 -3.2649 -2.4618 -0.0000 -1.8928
3 F :py 0.0892 -1.8463 -3.1102 22.7240 2.8919 0.0000 18.8212
4 F :py 0.5060 2.9273 -2.1830 -0.0855 -1.8020 0.0000 -0.0485
5 F :dyz 0.0066 -0.0166 0.0434 -0.0207 0.0622 0.0000 -0.0165
6 F :dyz 0.0050 0.0020 0.2561 -0.6885 0.1824 -0.0000 -0.7197
7 F :dyz -0.0315 -0.5429 3.7144 -5.6138 2.3667 -0.0000 -4.5149
8 F :fxxy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 -0.0427 -0.0677
9 F :fyyy 0.0007 0.0092 -0.0087 -0.0438 -0.0415 0.0142 -0.0677
10 F :fyzz -0.0002 0.0088 -0.0273 0.0300 -0.0693 0.0000 -0.0084
11 F :fxxy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 0.6169 -1.6198
12 F :fyyy 0.0086 0.2409 -0.1589 -1.5865 -0.8790 -0.2056 -1.6198
13 F :fyzz 0.0111 0.3284 -0.6371 -0.8944 -1.7661 -0.0000 -0.3559
14 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 -0.0285 -0.0054
15 F :g500 0.0001 -0.0090 0.0235 -0.0017 0.0551 0.0095 -0.0054
16 F :g500 0.0001 -0.0135 0.0555 -0.0653 0.1020 -0.0000 -0.0745
Orbital 8 9 10 11
1 F :py -0.7536 1.8635 -0.0000 3.7594
2 F :py -2.3361 0.7469 0.0000 -1.6233
3 F :py -0.5453 -0.3413 -0.0000 -9.2776
4 F :py -0.8317 -0.0696 0.0000 -0.9510
5 F :dyz 0.3698 0.2750 -0.0000 -0.1180
6 F :dyz 1.2117 -3.4953 0.0000 2.5573
7 F :dyz 2.6100 -1.0510 0.0000 1.6851
8 F :fxxy -0.0341 0.0215 -0.2095 -0.0538
9 F :fyyy -0.0341 0.0215 0.0698 -0.0538
10 F :fyzz -0.0912 0.3953 -0.0000 0.1513
11 F :fxxy -0.4963 0.1749 0.3932 0.7499
12 F :fyyy -0.4963 0.1749 -0.1311 0.7499
13 F :fyzz -1.8498 0.9112 0.0000 0.0852
14 F :g500 0.2140 0.4101 -0.5831 -0.2967
15 F :g500 0.2140 0.4101 0.1944 -0.2967
16 F :g500 0.2842 -0.1883 -0.0000 -0.0891
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :dxy 0.0110 0.0418 0.2428 0.0000 -0.0548 -0.3137 -0.1103
2 F :dxy 0.0938 0.0031 0.0208 0.0000 -1.5540 4.0584 -0.3384
3 F :dxy 1.5325 -1.6446 0.8256 0.0000 -1.0163 -0.3520 -0.4168
4 F :fxyz 0.0024 0.0031 -0.0007 -0.0000 -0.0486 -0.0766 1.2865
5 F :fxyz -0.3152 1.4683 -1.7249 -0.0000 1.6351 0.8558 0.9616
6 F :g500 -0.0119 0.0267 0.1478 -0.2255 0.1479 -0.5533 -0.0232
7 F :g500 -0.0119 0.0267 0.1478 0.2255 0.1479 -0.5533 -0.0232
8 F :g500 0.0340 -0.1388 0.2653 -0.0000 -0.7197 -0.8026 -0.8856
Orbital 8
1 F :dxy -3.8026
2 F :dxy 15.3525
3 F :dxy -0.4358
4 F :fxyz -0.0207
5 F :fxyz -0.1340
6 F :g500 -1.6242
7 F :g500 -1.6242
8 F :g500 -1.5737
Total CPU time used in SIRIUS : 0.69 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Wed Jan 22 20:00:04 2020
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster MP2 energy : -196.1565209949470727
Iter. 1: Coupled cluster CC2 energy : -196.1564858048582778
Iter. 2: Coupled cluster CC2 energy : -196.1583865285876129
Iter. 3: Coupled cluster CC2 energy : -196.1586271600424993
Iter. 4: Coupled cluster CC2 energy : -196.1585670339717922
Iter. 5: Coupled cluster CC2 energy : -196.1585622637541917
Iter. 6: Coupled cluster CC2 energy : -196.1585635042831939
Iter. 7: Coupled cluster CC2 energy : -196.1585635266391705
Iter. 8: Coupled cluster CC2 energy : -196.1585634752779583
Iter. 9: Coupled cluster CC2 energy : -196.1585634769055844
CC2 energy converged to within 0.10D-07 is -196.158563476906
Final 2-norm of the CC vector function: 2.35004487D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.5373604893
Total MP2 energy: -196.1565209949
Total CC2 energy: -196.1585634769
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5899362885 16.0529830069
2 0.6988275917 19.0160660930
3 1.1904432529 32.3936087358
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.568627188362655
@@ 1 2 -195.459735885253878
@@ 1 3 -194.968120223968839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8032 %
Double Excitation Contribution : 2.1968 %
||T1||/||T2|| : 6.6724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.697967 |
| 7 7 | 1 1 | 183 | | -0.697964 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.059420 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.059420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3319 %
Double Excitation Contribution : 3.6681 %
||T1||/||T2|| : 5.1246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.685534 |
| 7 7 | 1 1 | 183 | | 0.685533 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.065866 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.109273 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.065866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196298
Printed all double excitations greater than 0.038305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8595 %
Double Excitation Contribution : 18.1405 %
||T1||/||T2|| : 2.1243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.283644 |
| 5 5 | 1 2 | 140 | | 0.839604 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 168 140 | 14168 | -0.086311 |
| 7 5 7 5 | 1 1 1 2 | 183 140 | 16793 | -0.086314 |
| 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.260371 |
| 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.260369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.180952
Printed all double excitations greater than 0.085183
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.183
Start vector guessed from diagonal
... selected element no.168
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5488629905 14.9353217141
2 0.5705316125 15.5249549120
3 1.1294671565 30.7343647472
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.609700486368553
@@ 1 2 -195.588031864394793
@@ 1 3 -195.029096320435855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3181 %
Double Excitation Contribution (+/-): 0.3732 % / 0.3087 %
||T1||/||T2|| : 12.0685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.699253 |
| 7 7 | 1 1 | 183 | | 0.699253 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.042353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2040 %
Double Excitation Contribution (+/-): 0.2069 % / 0.5891 %
||T1||/||T2|| : 11.1639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.701987 |
| 7 7 | 1 1 | 183 | | 0.701987 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.048464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.017843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6319 %
Double Excitation Contribution (+/-): 0.4107 % / 0.9574 %
||T1||/||T2|| : 8.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.736833 |
| 5 5 | 1 2 | 140 | | -0.643004 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | 0.031596 |
| 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | 0.031596 |
| 6 5 6 5 | 1 1 1 2 | 168 140 | (-) 14168 | 0.031394 |
| 7 5 7 5 | 1 1 1 2 | 183 140 | (-) 16793 | 0.031394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023394
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2750811138 7.4853378778
2 0.9231173830 25.1193017807
3 1.1914662258 32.4214452439
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.883482363058619
@@ 2 2 -195.235446093868944
@@ 2 3 -194.967097251089200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9781 %
Double Excitation Contribution : 4.0219 %
||T1||/||T2|| : 4.8850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.976907 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.112791 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.093732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9323 %
Double Excitation Contribution : 4.0677 %
||T1||/||T2|| : 4.8563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.975891 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | 22050 | -0.081575 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.103428 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.050731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195890
Printed all double excitations greater than 0.040337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8553 %
Double Excitation Contribution : 5.1447 %
||T1||/||T2|| : 4.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.966403 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | 6078 | -0.089043 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | 6093 | -0.084747 |
| 5 1 6 1 | 15 14 1 2 | 125 41 | 5965 | -0.057700 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.052254 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | -0.051478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194787
Printed all double excitations greater than 0.045364
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2629213572 7.1544540689
2 0.9014257814 24.5290432736
3 1.1806572896 32.1273191284
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.895642119663137
@@ 2 2 -195.257137695536983
@@ 2 3 -194.977906187276886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7182 %
Double Excitation Contribution (+/-): 0.3997 % / 0.8820 %
||T1||/||T2|| : 8.7760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.988437 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.048488 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.040061 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.046756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7900 %
Double Excitation Contribution (+/-): 0.3752 % / 0.8348 %
||T1||/||T2|| : 9.0356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.985155 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 4 13 1 2 | 4 152 | (+) 22050 | -0.032388 |
| 2 5 1 5 | 4 13 1 2 | 4 152 | (-) 22050 | 0.040325 |
| 5 5 6 5 | 25 12 1 2 | 135 151 | (-) 22035 | 0.040573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3035 %
Double Excitation Contribution (+/-): 0.4808 % / 1.2157 %
||T1||/||T2|| : 7.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.976621 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | 0.031624 |
| 6 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.045477 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | 0.034923 |
| 6 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.042317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026050
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2750808090 7.4853295820
2 0.9231176296 25.1193084895
3 1.1914670103 32.4214665900
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.883482667923715
@@ 3 2 -195.235445847327043
@@ 3 3 -194.967096466633222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9781 %
Double Excitation Contribution : 4.0219 %
||T1||/||T2|| : 4.8851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.976907 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.093732 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.112790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.195937
Printed all double excitations greater than 0.040109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9321 %
Double Excitation Contribution : 4.0679 %
||T1||/||T2|| : 4.8562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.975890 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | 23611 | -0.081577 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.103431 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.050738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195890
Printed all double excitations greater than 0.040338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8556 %
Double Excitation Contribution : 5.1444 %
||T1||/||T2|| : 4.2940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.966401 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | 6078 | -0.084741 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | 6093 | -0.089036 |
| 5 1 7 1 | 7 14 1 2 | 125 41 | 5965 | -0.057701 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.052249 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | -0.051475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194788
Printed all double excitations greater than 0.045363
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.119
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2629211493 7.1544484099
2 0.9014261199 24.5290524851
3 1.1806558683 32.1272804531
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.895642327630185
@@ 3 2 -195.257137357018451
@@ 3 3 -194.977907608567079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7183 %
Double Excitation Contribution (+/-): 0.3997 % / 0.8820 %
||T1||/||T2|| : 8.7760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.988437 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.046756 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.048488 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.040061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7900 %
Double Excitation Contribution (+/-): 0.3752 % / 0.8348 %
||T1||/||T2|| : 9.0357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.985155 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 10 23 2 2 | 105 162 | (-) 23611 | 0.040326 |
| 5 5 7 5 | 2 23 1 2 | 120 162 | (-) 23626 | 0.040574 |
| 4 5 1 6 | 6 16 3 1 | 22 126 | (+) 41284 | 0.032388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3034 %
Double Excitation Contribution (+/-): 0.4809 % / 1.2157 %
||T1||/||T2|| : 7.6119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.976622 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 12 15 1 2 | 92 42 | (+) 6078 | 0.034923 |
| 7 1 5 1 | 12 15 1 2 | 92 42 | (-) 6078 | -0.042318 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | (+) 6093 | 0.031624 |
| 7 1 5 1 | 12 15 2 2 | 107 42 | (-) 6093 | -0.045477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026051
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5873980417 15.9839137971
2 0.5899358578 16.0529712853
3 1.2223604342 33.2621194192
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.571165435196491
@@ 4 2 -195.568627619126403
@@ 4 3 -194.936203042662868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3337 %
Double Excitation Contribution : 2.6663 %
||T1||/||T2|| : 6.0420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.695955 |
| 7 6 | 1 1 | 71 | | -0.695955 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.053894 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.053894 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.053894 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.053894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.032657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9401 %
Double Excitation Contribution : 3.0599 %
||T1||/||T2|| : 5.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.694879 |
| 7 6 | 1 1 | 71 | | 0.694879 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.061929 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.056389 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.056389 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.061929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0473 %
Double Excitation Contribution : 99.9527 %
||T1||/||T2|| : 0.0218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.014213 |
| 6 7 | 3 1 | 88 | | 0.005171 |
| 7 6 | 1 1 | 71 | | 0.014213 |
| 7 6 | 3 1 | 73 | | 0.005171 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.999730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.004352
Printed all double excitations greater than 0.199953
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5705323894 15.5249760526
2 0.5868026721 15.9677129671
3 1.2223587123 33.2620725634
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.588031087489867
@@ 4 2 -195.571760804763784
@@ 4 3 -194.936204764583408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2041 %
Double Excitation Contribution (+/-): 0.2069 % / 0.5890 %
||T1||/||T2|| : 11.1642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.701987 |
| 7 6 | 1 1 | 71 | | 0.701987 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.025617 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022845 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022845 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.025617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.017843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0761 %
Double Excitation Contribution (+/-): 0.2157 % / 0.7082 %
||T1||/||T2|| : 10.3555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.702203 |
| 7 6 | 1 1 | 71 | | 0.702203 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.029983 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.024387 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.024387 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.029983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1894 %
Double Excitation Contribution (+/-): 0.0005 % / 99.8101 %
||T1||/||T2|| : 0.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.028307 |
| 6 7 | 3 1 | 88 | | -0.010394 |
| 7 6 | 1 1 | 71 | | 0.028307 |
| 7 6 | 3 1 | 73 | | 0.010394 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.999023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008703
Printed all double excitations greater than 0.199811
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2791112621 7.5950037914
2 0.2999693650 8.1625816420
3 1.1664834238 31.7416286202
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.879452214765479
@@ 5 2 -195.858594111912566
@@ 5 3 -194.992080053081651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8280 %
Double Excitation Contribution : 3.1720 %
||T1||/||T2|| : 5.5250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.694417 |
| 3 7 | 1 1 | 184 | | -0.694416 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.046720 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.074271 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.046719 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.074271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4234 %
Double Excitation Contribution : 3.5766 %
||T1||/||T2|| : 5.1922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.693227 |
| 3 7 | 1 1 | 184 | | 0.693225 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.060670 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.075867 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.060669 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.075867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4039 %
Double Excitation Contribution : 6.5961 %
||T1||/||T2|| : 3.7630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | 0.317557 |
| 5 1 | 1 3 | 57 | | 0.896136 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.052367 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | 11200 | -0.094143 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | 11215 | -0.094143 |
| 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.054840 |
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | -0.087430 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.087436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193291
Printed all double excitations greater than 0.051366
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.184
Start vector guessed from diagonal
... selected element no.169
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2514030855 6.8410259523
2 0.2700640429 7.3488164319
3 1.1263608288 30.6498372715
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.907160391361828
@@ 5 2 -195.888499434031758
@@ 5 3 -195.032202648108125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0918 %
Double Excitation Contribution (+/-): 0.3128 % / 0.5954 %
||T1||/||T2|| : 10.4453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.700289 |
| 3 7 | 1 1 | 184 | | 0.700288 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.025487 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.022942 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.026921 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.022942 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.026921 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.025487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0102 %
Double Excitation Contribution (+/-): 0.2852 % / 0.7047 %
||T1||/||T2|| : 10.0014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.701627 |
| 3 7 | 1 1 | 184 | | -0.701623 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.021527 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.029698 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.027420 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.029698 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.027420 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.021527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5246 %
Double Excitation Contribution (+/-): 0.4718 % / 1.0036 %
||T1||/||T2|| : 8.1717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | -0.582848 |
| 5 1 | 1 3 | 57 | | -0.785908 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 13 3 1 3 | 112 57 | (+) 11200 | 0.031709 |
| 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.039406 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (+) 11215 | 0.031709 |
| 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.039406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024293
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2816998886 7.6654438994
2 0.4189764500 11.4009291547
3 0.9637804547 26.2258002460
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.876863588350119
@@ 6 2 -195.739587026950204
@@ 6 3 -195.194783022237402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8665 %
Double Excitation Contribution : 3.1335 %
||T1||/||T2|| : 5.5599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.964420 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.071445 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.088187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196842
Printed all double excitations greater than 0.035403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4375 %
Double Excitation Contribution : 3.5625 %
||T1||/||T2|| : 5.2029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.961813 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.095302 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.081215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196405
Printed all double excitations greater than 0.037749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0506 %
Double Excitation Contribution : 1.9494 %
||T1||/||T2|| : 7.0920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | 0.699706 |
| 4 7 | 1 1 | 139 | | 0.699703 |
+-----------------------------------------------------------------------------+
| 2 5 5 5 | 10 15 1 2 | 91 154 | 51337 | -0.029402 |
| 5 7 2 7 | 22 6 1 1 | 67 188 | 56277 | -0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198041
Printed all double excitations greater than 0.027924
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2642608613 7.1909038275
2 0.4157313447 11.3126253476
3 0.9436490440 25.6779966965
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.894302615642147
@@ 6 2 -195.742832132248395
@@ 6 3 -195.214914432875389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0371 %
Double Excitation Contribution (+/-): 0.2964 % / 0.6664 %
||T1||/||T2|| : 10.1418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.977293 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.029951 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.035597 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.037891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8103 %
Double Excitation Contribution (+/-): 0.3672 % / 0.8224 %
||T1||/||T2|| : 9.1136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.976286 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.044745 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.036598 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.040996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4070 %
Double Excitation Contribution (+/-): 0.1797 % / 0.4133 %
||T1||/||T2|| : 12.9478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | 0.701830 |
| 4 7 | 1 1 | 139 | | -0.701830 |
+-----------------------------------------------------------------------------+
| 2 5 5 5 | 10 15 1 2 | 91 154 | (-) 51337 | 0.015526 |
| 5 7 2 7 | 22 6 1 1 | 67 188 | (-) 56277 | -0.015545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015401
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2816998681 7.6654433431
2 0.4189763773 11.4009271785
3 0.9637802137 26.2257936900
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.876863608791552
@@ 7 2 -195.739587099573470
@@ 7 3 -195.194783263165959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8665 %
Double Excitation Contribution : 3.1335 %
||T1||/||T2|| : 5.5599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.964420 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.071445 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.088188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196842
Printed all double excitations greater than 0.035403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4375 %
Double Excitation Contribution : 3.5625 %
||T1||/||T2|| : 5.2029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.961813 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.081215 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.095301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196405
Printed all double excitations greater than 0.037749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0504 %
Double Excitation Contribution : 1.9496 %
||T1||/||T2|| : 7.0918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | -0.699699 |
| 4 6 | 1 1 | 112 | | 0.699709 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 23 26 1 2 | 76 165 | 67528 | 0.029400 |
| 1 5 7 5 | 16 12 1 2 | 135 151 | 65543 | -0.029402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198041
Printed all double excitations greater than 0.027925
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.120
Start vector guessed from diagonal
... selected element no.121
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2642607922 7.1909019476
2 0.4157318486 11.3126390615
3 0.9436505108 25.6780366087
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.894302684726767
@@ 7 2 -195.742831628271347
@@ 7 3 -195.214912966126946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0371 %
Double Excitation Contribution (+/-): 0.2964 % / 0.6664 %
||T1||/||T2|| : 10.1418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.977293 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.029952 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.035597 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.037891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8104 %
Double Excitation Contribution (+/-): 0.3672 % / 0.8224 %
||T1||/||T2|| : 9.1136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.976286 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.036599 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.040997 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.044746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4071 %
Double Excitation Contribution (+/-): 0.1797 % / 0.4132 %
||T1||/||T2|| : 12.9485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | 0.701674 |
| 4 6 | 1 1 | 112 | | 0.701985 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 23 26 1 2 | 76 165 | (-) 67528 | 0.015521 |
| 1 5 7 5 | 16 12 1 2 | 135 151 | (-) 65543 | 0.015548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015400
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2791111890 7.5950018004
2 0.2845608361 7.7432942417
3 1.2891623087 35.0798908922
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.879452287935777
@@ 8 2 -195.874002640825353
@@ 8 3 -194.869401168164643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8280 %
Double Excitation Contribution : 3.1720 %
||T1||/||T2|| : 5.5250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.694416 |
| 3 6 | 1 1 | 71 | | 0.694416 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.062487 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.058504 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.058504 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.062487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9652 %
Double Excitation Contribution : 3.0348 %
||T1||/||T2|| : 5.6525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.694849 |
| 3 6 | 1 1 | 71 | | -0.694847 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.062718 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.055332 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.055333 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.062719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196942
Printed all double excitations greater than 0.034842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1171 %
Double Excitation Contribution : 99.8829 %
||T1||/||T2|| : 0.0342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.010443 |
| 2 7 | 3 1 | 88 | | -0.021232 |
| 3 6 | 1 1 | 71 | | 0.010443 |
| 3 6 | 3 1 | 73 | | -0.021229 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.706673 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.706683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.006843
Printed all double excitations greater than 0.199883
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 71
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2700640144 7.3488156583
2 0.2859362921 7.7807223032
3 1.2891152481 35.0786103063
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.888499462463244
@@ 8 2 -195.872627184833078
@@ 8 3 -194.869448228831743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0102 %
Double Excitation Contribution (+/-): 0.2852 % / 0.7047 %
||T1||/||T2|| : 10.0014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.701625 |
| 3 6 | 1 1 | 71 | | 0.701625 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.021527 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.029564 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.021527 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.027554 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.027554 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.029564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9289 %
Double Excitation Contribution (+/-): 0.3037 % / 0.7674 %
||T1||/||T2|| : 9.6105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.701900 |
| 3 6 | 1 1 | 71 | | -0.701900 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.022040 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.030010 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.022040 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.029696 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.029696 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.030010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2944 %
Double Excitation Contribution (+/-): 29.3735 % / 70.3321 %
||T1||/||T2|| : 0.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | -0.013987 |
| 2 7 | 3 1 | 88 | | 0.035583 |
| 3 6 | 1 1 | 71 | | 0.013987 |
| 3 6 | 3 1 | 73 | | -0.035583 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.541963 |
| 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.593000 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | 0.593000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010852
Printed all double excitations greater than 0.199705
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -196.1585634769055844
Iter. 1: Coupled cluster CCSD energy : -196.1499580116440598
Iter. 2: Coupled cluster CCSD energy : -196.1546363532204396
Iter. 3: Coupled cluster CCSD energy : -196.1555728183115548
Iter. 4: Coupled cluster CCSD energy : -196.1555003766177663
Iter. 5: Coupled cluster CCSD energy : -196.1554978524917487
Iter. 6: Coupled cluster CCSD energy : -196.1554979776837229
Iter. 7: Coupled cluster CCSD energy : -196.1554976595977848
Iter. 8: Coupled cluster CCSD energy : -196.1554975542342731
Iter. 9: Coupled cluster CCSD energy : -196.1554975323285817
Iter. 10: Coupled cluster CCSD energy : -196.1554975301471302
CCSD energy converged to within 0.10D-07 is -196.155497530147
Final 2-norm of the CC vector function: 1.72403179D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.5373604893
Total RSTAR energy: -196.1585634769
Total CCSD energy: -196.1554975301
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5892939934 16.0355052679
2 0.7140104690 19.4292132020
3 0.8538540298 23.2345500632
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.566203536715108
@@ 1 2 -195.441487061143789
@@ 1 3 -195.301643500380436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5617 %
Double Excitation Contribution : 2.4383 %
||T1||/||T2|| : 6.3255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.696929 |
| 7 7 | 1 1 | 183 | | -0.696929 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.063094 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.063094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7986 %
Double Excitation Contribution : 3.2014 %
||T1||/||T2|| : 5.4987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.685536 |
| 7 7 | 1 1 | 183 | | 0.685535 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.061655 |
| 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.089795 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.061655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196773
Printed all double excitations greater than 0.035785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0871 %
Double Excitation Contribution : 99.9129 %
||T1||/||T2|| : 0.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.008403 |
| 3 3 | 1 1 | 97 | | 0.008395 |
| 6 6 | 1 1 | 168 | | 0.018920 |
| 7 7 | 1 1 | 183 | | -0.018922 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.314305 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.314339 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.501562 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.261801 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.501598 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.261810 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.206138 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.206153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.005903
Printed all double excitations greater than 0.199913
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5477627525 14.9053827144
2 0.5700437230 15.5116787643
3 0.9160625546 24.9273301333
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.607734777639735
@@ 1 2 -195.585453807101089
@@ 1 3 -195.239434975558481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3482 %
Double Excitation Contribution (+/-): 0.3678 % / 0.2840 %
||T1||/||T2|| : 12.3456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.699008 |
| 7 7 | 1 1 | 183 | | 0.699008 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.041697 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.016475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2013 %
Double Excitation Contribution (+/-): 0.1576 % / 0.6411 %
||T1||/||T2|| : 11.1446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.701761 |
| 7 7 | 1 1 | 183 | | 0.701761 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.049495 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.022179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3182 %
Double Excitation Contribution (+/-): 99.4094 % / 0.2723 %
||T1||/||T2|| : 0.0565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.019866 |
| 3 3 | 1 1 | 97 | | -0.019866 |
| 6 6 | 1 1 | 168 | | 0.034387 |
| 7 7 | 1 1 | 183 | | 0.034387 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.978878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.011283
Printed all double excitations greater than 0.199682
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2852755489 7.7627425666
2 0.8801836095 23.9510143726
3 0.9247389451 25.1634267297
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.870221981254161
@@ 2 2 -195.275313920676524
@@ 2 3 -195.230758585022386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4370 %
Double Excitation Contribution : 3.5630 %
||T1||/||T2|| : 5.2025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.978734 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.038519 |
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.106278 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.080106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196405
Printed all double excitations greater than 0.037752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0347 %
Double Excitation Contribution : 99.9653 %
||T1||/||T2|| : 0.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.004754 |
| 2 1 | 1 3 | 31 | | 0.008484 |
| 5 6 | 1 1 | 111 | | 0.006372 |
| 5 6 | 2 1 | 112 | | -0.014086 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.261082 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.455540 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.776220 |
| 6 3 3 5 | 2 8 1 2 | 41 104 | 82611 | -0.204487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.003725
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0633 %
Double Excitation Contribution : 11.9367 %
||T1||/||T2|| : 2.7162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | 0.933639 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 25 12 1 2 | 135 151 | 22035 | -0.087308 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.229661 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | -0.144474 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.093725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.187684
Printed all double excitations greater than 0.069099
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2717555499 7.3948446792
2 0.8408988586 22.8820219233
3 0.8780619223 23.8932803278
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.883741980257184
@@ 2 2 -195.314598671539699
@@ 2 3 -195.277435607847082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9495 %
Double Excitation Contribution (+/-): 0.2740 % / 0.7766 %
||T1||/||T2|| : 9.7051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.988851 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.045851 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.031906 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.041333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0811 %
Double Excitation Contribution (+/-): 54.2649 % / 45.6540 %
||T1||/||T2|| : 0.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.013124 |
| 2 1 | 1 3 | 31 | | -0.009957 |
| 5 6 | 2 1 | 112 | | -0.022215 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.200404 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.481254 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.693985 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | 0.216976 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.344522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.005695
Printed all double excitations greater than 0.199919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4126 %
Double Excitation Contribution (+/-): 39.8454 % / 48.7421 %
||T1||/||T2|| : 0.3589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 112 | | -0.329038 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.523687 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.593911 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.209403 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.333417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.067565
Printed all double excitations greater than 0.188242
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2852755487 7.7627425623
2 0.8801836096 23.9510143763
3 0.9247389456 25.1634267424
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.870221981413721
@@ 3 2 -195.275313920540469
@@ 3 3 -195.230758584556469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4370 %
Double Excitation Contribution : 3.5630 %
||T1||/||T2|| : 5.2025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.978734 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.038519 |
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.080106 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.106278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196405
Printed all double excitations greater than 0.037752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0347 %
Double Excitation Contribution : 99.9653 %
||T1||/||T2|| : 0.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.004754 |
| 3 1 | 1 3 | 31 | | 0.008484 |
| 5 7 | 1 1 | 119 | | 0.006372 |
| 5 7 | 2 1 | 120 | | -0.014086 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.455535 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.261076 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.776226 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | 84793 | -0.204487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.003725
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0633 %
Double Excitation Contribution : 11.9367 %
||T1||/||T2|| : 2.7162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | 0.933639 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 23 1 2 | 120 162 | 23626 | -0.087308 |
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | -0.144474 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.229661 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.093725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.187684
Printed all double excitations greater than 0.069099
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2717555496 7.3948446703
2 0.8408988591 22.8820219367
3 0.8780619221 23.8932803212
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.883741980587700
@@ 3 2 -195.314598671048401
@@ 3 3 -195.277435608092134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9495 %
Double Excitation Contribution (+/-): 0.2740 % / 0.7766 %
||T1||/||T2|| : 9.7051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.988851 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.041333 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.045851 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.031906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.020499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0811 %
Double Excitation Contribution (+/-): 54.2649 % / 45.6540 %
||T1||/||T2|| : 0.0285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.013124 |
| 3 1 | 1 3 | 31 | | -0.009957 |
| 5 7 | 2 1 | 120 | | -0.022215 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | 0.217024 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.481206 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.693986 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.344570 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.200404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.005695
Printed all double excitations greater than 0.199919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4126 %
Double Excitation Contribution (+/-): 39.8454 % / 48.7421 %
||T1||/||T2|| : 0.3589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 120 | | -0.329038 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.209449 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.523641 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.593911 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.333463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.067565
Printed all double excitations greater than 0.188242
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5872012098 15.9785577279
2 0.5892941019 16.0355082193
3 0.8538543204 23.2345579713
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.568296320365732
@@ 4 2 -195.566203428254738
@@ 4 3 -195.301643209764990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0392 %
Double Excitation Contribution : 2.9608 %
||T1||/||T2|| : 5.7249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.694710 |
| 7 6 | 1 1 | 71 | | -0.694710 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.056602 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.056602 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.056602 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.056602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5194 %
Double Excitation Contribution : 3.4806 %
||T1||/||T2|| : 5.2660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.693196 |
| 7 6 | 1 1 | 71 | | 0.693196 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.068023 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.057491 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.057491 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.068023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.196489
Printed all double excitations greater than 0.037313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0485 %
Double Excitation Contribution : 99.9515 %
||T1||/||T2|| : 0.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.006270 |
| 3 2 | 1 1 | 25 | | -0.006270 |
| 6 7 | 1 1 | 86 | | 0.014117 |
| 7 6 | 1 1 | 71 | | 0.014117 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.748494 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.388340 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.388340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.004405
Printed all double excitations greater than 0.199951
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5700437302 15.5116789584
2 0.5862113720 15.9516228731
3 0.8150642092 22.1790253513
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.585453799966473
@@ 4 2 -195.569286158097242
@@ 4 3 -195.340433320986364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2013 %
Double Excitation Contribution (+/-): 0.1576 % / 0.6411 %
||T1||/||T2|| : 11.1446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.701761 |
| 7 6 | 1 1 | 71 | | 0.701761 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.027407 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022088 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.022088 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.027407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0479 %
Double Excitation Contribution (+/-): 0.1616 % / 0.7905 %
||T1||/||T2|| : 10.1998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.701895 |
| 7 6 | 1 1 | 71 | | 0.701895 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.033156 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.022155 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.022155 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.033156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1383 %
Double Excitation Contribution (+/-): 0.1319 % / 99.7299 %
||T1||/||T2|| : 0.0372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.026045 |
| 7 6 | 1 1 | 71 | | -0.026045 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.760642 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.383586 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.383586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.007437
Printed all double excitations greater than 0.199862
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2830779355 7.7029424633
2 0.3056832508 8.3180643845
3 0.9771484589 26.5895621464
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.872419594683834
@@ 5 2 -195.849814279329706
@@ 5 3 -195.178349071206725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8385 %
Double Excitation Contribution : 3.1615 %
||T1||/||T2|| : 5.5345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.694288 |
| 3 7 | 1 1 | 184 | | -0.694287 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.041330 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.077437 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.041330 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.077437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5843 %
Double Excitation Contribution : 3.4157 %
||T1||/||T2|| : 5.3176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.693657 |
| 3 7 | 1 1 | 184 | | 0.693657 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.054857 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.076186 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.054857 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.076186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5764 %
Double Excitation Contribution : 99.4236 %
||T1||/||T2|| : 0.0761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | -0.060744 |
| 5 1 | 1 3 | 57 | | -0.042400 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.593719 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.311895 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | 0.593819 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | 0.311948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.015184
Printed all double excitations greater than 0.199423
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2540454433 6.9129281640
2 0.2737302529 7.4485790819
3 0.9398449858 25.5744830069
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.901452086863372
@@ 5 2 -195.881767277235042
@@ 5 3 -195.215652544329004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1817 %
Double Excitation Contribution (+/-): 0.2481 % / 0.5701 %
||T1||/||T2|| : 11.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.700308 |
| 3 7 | 1 1 | 184 | | 0.700308 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.023318 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.021111 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.027670 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.021111 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.027670 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.023317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1101 %
Double Excitation Contribution (+/-): 0.2008 % / 0.6890 %
||T1||/||T2|| : 10.5535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.701777 |
| 3 7 | 1 1 | 184 | | -0.701778 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.029081 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.027724 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.029081 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.027724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0934 %
Double Excitation Contribution (+/-): 0.0529 % / 98.8537 %
||T1||/||T2|| : 0.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 142 | | -0.084798 |
| 1 5 | 2 2 | 143 | | -0.026827 |
| 5 1 | 1 3 | 57 | | 0.053275 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.669426 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | -0.670215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.020913
Printed all double excitations greater than 0.198904
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2857262148 7.7750058089
2 0.4254212398 11.5763008066
3 0.9527321385 25.9251602695
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.869771315378614
@@ 6 2 -195.730076290372068
@@ 6 3 -195.202765391662354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9025 %
Double Excitation Contribution : 3.0975 %
||T1||/||T2|| : 5.5932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.962645 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 12 2 2 | 22 151 | 50830 | -0.035500 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.064637 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.088877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6329 %
Double Excitation Contribution : 3.3671 %
||T1||/||T2|| : 5.3571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.960510 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.094813 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.072303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.4973 %
Double Excitation Contribution : 53.5027 %
||T1||/||T2|| : 0.9322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | 0.481835 |
| 4 7 | 1 1 | 139 | | 0.481839 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.342368 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.342393 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | -0.342405 |
| 7 5 2 7 | 5 8 1 1 | 29 126 | 84799 | -0.342391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.136378
Printed all double excitations greater than 0.146291
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2673528247 7.2750404330
2 0.4216342597 11.4732518379
3 0.9132760976 24.8515067813
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.888144705431472
@@ 6 2 -195.733863270406857
@@ 6 3 -195.242221432556903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1150 %
Double Excitation Contribution (+/-): 0.2251 % / 0.6599 %
||T1||/||T2|| : 10.5828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.976445 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.025444 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.033595 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.039579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9624 %
Double Excitation Contribution (+/-): 0.2655 % / 0.7720 %
||T1||/||T2|| : 9.7663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.975495 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.043819 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.029497 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.037187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0895 %
Double Excitation Contribution (+/-): 7.8316 % / 90.0789 %
||T1||/||T2|| : 0.1461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 114 | | -0.099880 |
| 4 7 | 1 1 | 139 | | 0.099880 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.379568 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.307846 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.268018 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.750968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.028910
Printed all double excitations greater than 0.197899
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2857262147 7.7750058081
2 0.4254212397 11.5763008055
3 0.9527321385 25.9251602709
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.869771315410077
@@ 7 2 -195.730076290411546
@@ 7 3 -195.202765391608921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9025 %
Double Excitation Contribution : 3.0975 %
||T1||/||T2|| : 5.5932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.962645 |
+-----------------------------------------------------------------------------+
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.064637 |
| 1 5 7 5 | 19 22 1 2 | 138 161 | 67006 | -0.035500 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.088877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6329 %
Double Excitation Contribution : 3.3671 %
||T1||/||T2|| : 5.3571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.960510 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.072303 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.094813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.4973 %
Double Excitation Contribution : 53.5027 %
||T1||/||T2|| : 0.9322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | -0.481840 |
| 4 6 | 1 1 | 112 | | 0.481834 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.342390 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.342371 |
| 7 6 2 5 | 7 9 1 2 | 31 104 | 82601 | -0.342393 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | -0.342403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.136378
Printed all double excitations greater than 0.146291
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2673528227 7.2750403782
2 0.4216343101 11.4732532077
3 0.9132760948 24.8515067043
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.888144707444980
@@ 7 2 -195.733863220065757
@@ 7 3 -195.242221435388529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1150 %
Double Excitation Contribution (+/-): 0.2251 % / 0.6599 %
||T1||/||T2|| : 10.5828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.976445 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.025444 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.033595 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.039579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9625 %
Double Excitation Contribution (+/-): 0.2655 % / 0.7720 %
||T1||/||T2|| : 9.7663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.975495 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.029496 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.037187 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.043819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0895 %
Double Excitation Contribution (+/-): 7.8316 % / 90.0788 %
||T1||/||T2|| : 0.1461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 122 | | -0.099944 |
| 4 6 | 1 1 | 112 | | -0.099816 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.268019 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.307817 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.379539 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.750997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.028910
Printed all double excitations greater than 0.197899
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2830778684 7.7029406391
2 0.2886214188 7.8537883190
3 0.9530872977 25.9348246422
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.872419661721921
@@ 8 2 -195.866876111317339
@@ 8 3 -195.202410232489882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8385 %
Double Excitation Contribution : 3.1615 %
||T1||/||T2|| : 5.5345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.694287 |
| 3 6 | 1 1 | 71 | | 0.694287 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.064357 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.054410 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.054410 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.064357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0145 %
Double Excitation Contribution : 2.9855 %
||T1||/||T2|| : 5.7004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.694845 |
| 3 6 | 1 1 | 71 | | -0.694845 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.064539 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.051316 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.051316 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.064539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.196992
Printed all double excitations greater than 0.034557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0051 %
Double Excitation Contribution : 99.9949 %
||T1||/||T2|| : 0.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.002662 |
| 2 7 | 3 1 | 88 | | -0.003469 |
| 3 6 | 1 1 | 71 | | 0.002662 |
| 3 6 | 3 1 | 73 | | -0.003469 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.597420 |
| 1 8 6 6 | 8 3 1 1 | 119 113 | 36271 | 0.314153 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.597407 |
| 3 5 5 6 | 15 11 2 1 | 111 121 | 58747 | 0.314139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199995
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2737302530 7.4485790832
2 0.2903301191 7.9002844193
3 0.9003685531 24.5002746280
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.881767277186498
@@ 8 2 -195.865167411018177
@@ 8 3 -195.255128977082222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1101 %
Double Excitation Contribution (+/-): 0.2008 % / 0.6890 %
||T1||/||T2|| : 10.5535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.701777 |
| 3 6 | 1 1 | 71 | | 0.701777 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.030283 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.026522 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.026522 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.030283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0444 %
Double Excitation Contribution (+/-): 0.2161 % / 0.7395 %
||T1||/||T2|| : 10.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.702136 |
| 3 6 | 1 1 | 71 | | -0.702136 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.030132 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.027807 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.027807 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.030132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0226 %
Double Excitation Contribution (+/-): 94.9205 % / 5.0569 %
||T1||/||T2|| : 0.0150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.010421 |
| 3 6 | 1 1 | 71 | | -0.010421 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.935997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.003009
Printed all double excitations greater than 0.199977
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 197
Number of t2 amplitudes : 92228
Total number of amplitudes in ccsd : 92425
Iter. 1: Coupled cluster RSTAR energy : -196.1554975301471302
Iter. 1: Coupled cluster CC3 energy : -196.1684161472697951
Iter. 2: Coupled cluster CC3 energy : -196.1680651706035974
Iter. 3: Coupled cluster CC3 energy : -196.1682204245997241
Iter. 4: Coupled cluster CC3 energy : -196.1682746515866995
Iter. 5: Coupled cluster CC3 energy : -196.1682582166480984
Iter. 6: Coupled cluster CC3 energy : -196.1682584042983706
Iter. 7: Coupled cluster CC3 energy : -196.1682586537007751
Iter. 8: Coupled cluster CC3 energy : -196.1682585699378194
Iter. 9: Coupled cluster CC3 energy : -196.1682585801930543
Iter. 10: Coupled cluster CC3 energy : -196.1682585792334521
CC3 energy converged to within 0.10D-07 is -196.168258579233
Final 2-norm of the CC vector function: 1.18461982D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.5373604893
Total RSTAR energy: -196.1554975301
Total CC3 energy: -196.1682585792
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 92425
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.853854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5865294141 15.9602772385
2 0.6090201812 16.5722821429
3 0.6289584058 17.1148288321
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.581729165097954
@@ 1 2 -195.559238398009512
@@ 1 3 -195.539300173440182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6738 %
Double Excitation Contribution : 7.3262 %
||T1||/||T2|| : 3.5566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.679136 |
| 7 7 | 1 1 | 183 | | -0.679136 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.070856 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.070856 |
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.112524 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.112524 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.068949 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | -0.068949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.192534
Printed all double excitations greater than 0.054134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4453 %
Double Excitation Contribution : 88.5547 %
||T1||/||T2|| : 0.3595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.238867 |
| 7 7 | 1 1 | 183 | | -0.238867 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.267830 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.267830 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.502247 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.219915 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.502247 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.219914 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.209419 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.209419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.067662
Printed all double excitations greater than 0.188207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0327 %
Double Excitation Contribution : 99.9673 %
||T1||/||T2|| : 0.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.010658 |
| 2 2 | 1 1 | 82 | | 0.004980 |
| 3 3 | 1 1 | 97 | | 0.004980 |
| 6 6 | 1 1 | 168 | | 0.008612 |
| 7 7 | 1 1 | 183 | | 0.008612 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.335952 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.335952 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.278435 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.278435 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.707459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.003618
Printed all double excitations greater than 0.199967
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= 0.628958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587368 15.983107
2 0.625263 17.014261
3 0.646513 17.592523
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= 0.646513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587330 15.982066
2 0.624082 16.982125
3 0.645279 17.558927
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= 0.645279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587331 15.982092
2 0.624161 16.984275
3 0.645360 17.561136
Converged root to diff. -0.000081 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.522898690240027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2371 %
Double Excitation Contribution : 4.7629 %
||T1||/||T2|| : 4.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.688494 |
| 7 7 | 1 1 | 183 | | -0.688494 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.071884 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.071884 |
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.084737 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.084737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195179
Printed all double excitations greater than 0.043648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0478 %
Double Excitation Contribution : 95.9522 %
||T1||/||T2|| : 0.2054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.142076 |
| 7 7 | 1 1 | 183 | | -0.142076 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.288266 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.288266 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.516316 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.234124 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.516316 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.234124 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.216356 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.216356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.040238
Printed all double excitations greater than 0.195910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1489 %
Double Excitation Contribution : 99.8511 %
||T1||/||T2|| : 0.0386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.014235 |
| 6 6 | 1 1 | 168 | | 0.024557 |
| 7 7 | 1 1 | 183 | | 0.024557 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.349323 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.349323 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | 0.303578 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.303578 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | 90904 | -0.667663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.007717
Printed all double excitations greater than 0.199851
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= 0.624161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587378 15.983374
2 0.625583 17.022980
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= 0.625583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587377 15.983349
2 0.625493 17.020540
Converged root to diff. 0.000090 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.542765227413241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3377 %
Double Excitation Contribution : 4.6623 %
||T1||/||T2|| : 4.5220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.688859 |
| 7 7 | 1 1 | 183 | | -0.688859 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.071882 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.071882 |
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.083227 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.083227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195282
Printed all double excitations greater than 0.043185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7643 %
Double Excitation Contribution : 96.2357 %
||T1||/||T2|| : 0.1978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.137009 |
| 7 7 | 1 1 | 183 | | -0.137009 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | 0.289066 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | -0.289066 |
| 1 1 6 6 | 1 1 1 1 | 112 112 | 72044 | -0.516727 |
| 1 1 6 6 | 2 1 1 1 | 113 112 | 72156 | -0.234842 |
| 1 1 7 7 | 1 1 1 1 | 120 120 | 83707 | 0.516727 |
| 1 1 7 7 | 2 1 1 1 | 121 120 | 83827 | 0.234842 |
| 3 3 6 6 | 1 1 1 1 | 71 71 | 89734 | 0.216487 |
| 2 2 7 7 | 1 1 1 1 | 86 86 | 90919 | -0.216487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.038803
Printed all double excitations greater than 0.196200
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587448 15.985272
Converged root to diff. -0.000071 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -195.580810636380136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5026 %
Double Excitation Contribution : 4.4974 %
||T1||/||T2|| : 4.6081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.689457 |
| 7 7 | 1 1 | 183 | | -0.689457 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.071892 |
| 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | 0.071892 |
| 2 2 6 6 | 1 1 1 1 | 169 169 | 60380 | -0.080589 |
| 3 3 7 7 | 1 1 1 1 | 184 184 | 63035 | 0.080589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042414
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 184653
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.916063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5496805756 14.9575693364
2 0.5701111938 15.5135147381
3 0.6320125409 17.1979360752
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.618578003598600
@@ 1 2 -195.598147385389950
@@ 1 3 -195.536246038361838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6415 %
Double Excitation Contribution (+/-): 1.0352 % / 0.3233 %
||T1||/||T2|| : 8.5211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.696539 |
| 7 7 | 1 1 | 183 | | 0.696539 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.051880 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.074684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3000 %
Double Excitation Contribution (+/-): 0.1928 % / 1.5072 %
||T1||/||T2|| : 7.6042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.698481 |
| 7 7 | 1 1 | 183 | | 0.698481 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.059977 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.079566 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.032802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198293
Printed all double excitations greater than 0.026077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5844 %
Double Excitation Contribution (+/-): 92.2395 % / 0.1760 %
||T1||/||T2|| : 0.2865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.193581 |
| 7 7 | 1 1 | 183 | | 0.193581 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.949730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.055080
Printed all double excitations greater than 0.192266
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= 0.632013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549687 14.957757
2 0.570353 15.520092
3 0.658794 17.926687
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= 0.658794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549695 14.957972
2 0.570341 15.519774
3 0.656546 17.865534
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= 0.656546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549692 14.957888
2 0.570337 15.519659
3 0.656737 17.870717
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= 0.656737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549693 14.957895
2 0.570337 15.519669
3 0.656721 17.870278
Converged root to diff. 0.000016 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.511537923301034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8873 %
Double Excitation Contribution (+/-): 0.7909 % / 0.3218 %
||T1||/||T2|| : 9.4273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.697413 |
| 7 7 | 1 1 | 183 | | 0.697413 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.051246 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.057050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5781 %
Double Excitation Contribution (+/-): 0.1902 % / 1.2317 %
||T1||/||T2|| : 8.3263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.699483 |
| 7 7 | 1 1 | 183 | | 0.699483 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.059525 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.064625 |
| 2 3 7 6 | 1 1 1 1 | 86 71 | (-) 90904 | 0.024537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2568 %
Double Excitation Contribution (+/-): 95.5660 % / 0.1772 %
||T1||/||T2|| : 0.2109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.145043 |
| 7 7 | 1 1 | 183 | | 0.145043 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | 0.966167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.041264
Printed all double excitations greater than 0.195697
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= 0.570337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549664 14.957112
2 0.570366 15.520442
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.597892817247782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9313 %
Double Excitation Contribution (+/-): 0.7476 % / 0.3211 %
||T1||/||T2|| : 9.6214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.697570 |
| 7 7 | 1 1 | 183 | | 0.697570 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.051032 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.053451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6329 %
Double Excitation Contribution (+/-): 0.1894 % / 1.1777 %
||T1||/||T2|| : 8.4941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | -0.699681 |
| 7 7 | 1 1 | 183 | | 0.699681 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | 0.059329 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | 0.061163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023384
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549657 14.956927
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -195.618601608072936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9402 %
Double Excitation Contribution (+/-): 0.7387 % / 0.3210 %
||T1||/||T2|| : 9.6624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 168 | | 0.697601 |
| 7 7 | 1 1 | 183 | | 0.697601 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.050956 |
| 3 2 7 6 | 1 1 1 1 | 184 169 | (+) 63020 | -0.052713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020589
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.924739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2862863069 7.7902466911
2 0.5980139677 16.2727878376
3 0.7322985959 19.9268584504
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.881972272333115
@@ 2 2 -195.570244611547253
@@ 2 3 -195.435959983297693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3265 %
Double Excitation Contribution : 5.6735 %
||T1||/||T2|| : 4.0775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.967818 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.141579 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.114256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194244
Printed all double excitations greater than 0.047638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0852 %
Double Excitation Contribution : 99.9148 %
||T1||/||T2|| : 0.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.026243 |
| 5 6 | 2 1 | 112 | | -0.010746 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.579598 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.749763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.005837
Printed all double excitations greater than 0.199915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0506 %
Double Excitation Contribution : 98.9494 %
||T1||/||T2|| : 0.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.032260 |
| 5 6 | 2 1 | 112 | | -0.093950 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.657735 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.485671 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.419701 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | -0.247558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.020500
Printed all double excitations greater than 0.198947
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= 0.732299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285835 7.777953
2 0.616837 16.784995
3 0.748303 20.362352
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= 0.748303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285870 7.778909
2 0.615401 16.745903
3 0.747077 20.329001
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= 0.747077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285866 7.778801
2 0.615511 16.748900
3 0.747172 20.331575
Converged root to diff. -0.000095 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -195.421086923777693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7788 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 | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.968871 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.138536 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.110992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.194453
Printed all double excitations greater than 0.046776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0707 %
Double Excitation Contribution : 99.9293 %
||T1||/||T2|| : 0.0266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.023303 |
| 5 6 | 2 1 | 112 | | -0.010844 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.569682 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.752840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.005319
Printed all double excitations greater than 0.199929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1973 %
Double Excitation Contribution : 98.8027 %
||T1||/||T2|| : 0.1101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.030660 |
| 5 6 | 2 1 | 112 | | -0.101652 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.663919 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.485911 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | 0.413732 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | 84800 | -0.235646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.021884
Printed all double excitations greater than 0.198799
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= 0.615511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285603 7.771649
2 0.626727 17.054116
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= 0.626727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285626 7.772268
2 0.625821 17.029453
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= 0.625821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285623 7.772195
2 0.625893 17.031417
Converged root to diff. -0.000072 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.542365496117753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6462 %
Double Excitation Contribution : 5.3538 %
||T1||/||T2|| : 4.2045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.969471 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.136755 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.109111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0638 %
Double Excitation Contribution : 99.9362 %
||T1||/||T2|| : 0.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.021740 |
| 5 6 | 2 1 | 112 | | -0.010889 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.563871 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | 82610 | -0.754555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.005050
Printed all double excitations greater than 0.199936
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285082 7.757488
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285081 7.757454
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -195.883177380622385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9010 %
Double Excitation Contribution : 5.0990 %
||T1||/||T2|| : 4.3141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.970789 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.132752 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.104938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194834
Printed all double excitations greater than 0.045162
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.878062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2741489015 7.4599710899
2 0.5833792123 15.8745558866
3 0.6221257871 16.9289038186
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.894109677715733
@@ 2 2 -195.584879366911764
@@ 2 3 -195.546132792172301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2958 %
Double Excitation Contribution (+/-): 0.4578 % / 1.2464 %
||T1||/||T2|| : 7.5947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.985471 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.062384 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.047289 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.058038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0776 %
Double Excitation Contribution (+/-): 86.8647 % / 13.0576 %
||T1||/||T2|| : 0.0279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.023684 |
| 5 6 | 2 1 | 112 | | -0.013665 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.225849 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.244311 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.893495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.005572
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3035 %
Double Excitation Contribution (+/-): 12.8612 % / 86.8353 %
||T1||/||T2|| : 0.0552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.026629 |
| 5 6 | 1 1 | 111 | | 0.037380 |
| 5 6 | 2 1 | 112 | | -0.028372 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.617498 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.344059 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.338641 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.499527 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | -0.220671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.011019
Printed all double excitations greater than 0.199696
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= 0.622126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273458 7.441174
2 0.604679 16.454149
3 0.642440 17.481670
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= 0.642440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273505 7.442460
2 0.603161 16.412833
3 0.640982 17.442006
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= 0.640982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273496 7.442216
2 0.603270 16.415819
3 0.641087 17.444868
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= 0.641087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273497 7.442233
2 0.603262 16.415604
3 0.641080 17.444662
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -195.527179036939202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3780 %
Double Excitation Contribution (+/-): 0.4331 % / 1.1889 %
||T1||/||T2|| : 7.7879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.985893 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.060504 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.045324 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.056108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0630 %
Double Excitation Contribution (+/-): 84.1253 % / 15.8116 %
||T1||/||T2|| : 0.0251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.020158 |
| 5 6 | 2 1 | 112 | | -0.013857 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.227305 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.269530 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.877308 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.204756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.005021
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3087 %
Double Excitation Contribution (+/-): 15.5955 % / 84.0959 %
||T1||/||T2|| : 0.0556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.027353 |
| 5 6 | 1 1 | 111 | | 0.034997 |
| 5 6 | 2 1 | 112 | | -0.031325 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.611862 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.377953 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (-) 65524 | -0.326513 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | 0.492442 |
| 7 1 2 7 | 6 7 1 1 | 30 126 | (-) 84800 | -0.207092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.011111
Printed all double excitations greater than 0.199691
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= 0.603262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273409 7.439846
2 0.606066 16.491891
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= 0.606066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273426 7.440303
2 0.605861 16.486319
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= 0.605861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273425 7.440269
2 0.605876 16.486726
Converged root to diff. -0.000015 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.562382531087053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3893 %
Double Excitation Contribution (+/-): 0.4298 % / 1.1810 %
||T1||/||T2|| : 7.8156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.985951 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.060241 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.045052 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.055831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0614 %
Double Excitation Contribution (+/-): 83.7287 % / 16.2098 %
||T1||/||T2|| : 0.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.019723 |
| 5 6 | 2 1 | 112 | | -0.013882 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 7 13 2 2 | 22 154 | (+) 65722 | 0.227425 |
| 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | 0.273064 |
| 1 1 6 5 | 5 11 1 2 | 116 152 | (+) 65524 | 0.874971 |
| 6 3 3 5 | 1 8 1 2 | 40 104 | (-) 82610 | -0.207395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.004958
Printed all double excitations greater than 0.199939
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272763 7.422255
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272760 7.422172
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -195.895498783016762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4689 %
Double Excitation Contribution (+/-): 0.4064 % / 1.1246 %
||T1||/||T2|| : 8.0196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 111 | | 0.986361 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.058339 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.043115 |
| 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.053887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024747
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.924739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2862863069 7.7902466911
2 0.5980139676 16.2727878363
3 0.7322985959 19.9268584492
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.881972272334593
@@ 3 2 -195.570244611597303
@@ 3 3 -195.435959983341178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3265 %
Double Excitation Contribution : 5.6735 %
||T1||/||T2|| : 4.0775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.967818 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.114256 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.141579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194244
Printed all double excitations greater than 0.047638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0852 %
Double Excitation Contribution : 99.9148 %
||T1||/||T2|| : 0.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.026243 |
| 5 7 | 2 1 | 120 | | -0.010746 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.579597 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.749763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.005837
Printed all double excitations greater than 0.199915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0506 %
Double Excitation Contribution : 98.9494 %
||T1||/||T2|| : 0.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.032260 |
| 5 7 | 2 1 | 120 | | -0.093950 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.485686 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.657721 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | -0.247543 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.419715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.020500
Printed all double excitations greater than 0.198947
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= 0.732299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285835 7.777953
2 0.616837 16.784995
3 0.748303 20.362352
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= 0.748303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285870 7.778909
2 0.615401 16.745903
3 0.747077 20.329001
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= 0.747077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285866 7.778801
2 0.615511 16.748900
3 0.747172 20.331575
Converged root to diff. -0.000095 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -195.421086923777324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7788 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 | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.968871 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.110992 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.138536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.194453
Printed all double excitations greater than 0.046776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0707 %
Double Excitation Contribution : 99.9293 %
||T1||/||T2|| : 0.0266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.023303 |
| 5 7 | 2 1 | 120 | | -0.010844 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.569682 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.752840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.005319
Printed all double excitations greater than 0.199929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1973 %
Double Excitation Contribution : 98.8027 %
||T1||/||T2|| : 0.1101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.030660 |
| 5 7 | 2 1 | 120 | | -0.101652 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.485926 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.663905 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | 82602 | -0.235631 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | 0.413746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.021884
Printed all double excitations greater than 0.198799
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= 0.615511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285603 7.771649
2 0.626727 17.054116
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= 0.626727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285626 7.772268
2 0.625821 17.029453
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= 0.625821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285623 7.772195
2 0.625893 17.031417
Converged root to diff. -0.000072 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.542365496117498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6462 %
Double Excitation Contribution : 5.3538 %
||T1||/||T2|| : 4.2045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.969471 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.109111 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.136755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0638 %
Double Excitation Contribution : 99.9362 %
||T1||/||T2|| : 0.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.021740 |
| 5 7 | 2 1 | 120 | | -0.010889 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.563871 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | 84792 | -0.754555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.005050
Printed all double excitations greater than 0.199936
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285082 7.757488
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285081 7.757454
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -195.883177380622527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9010 %
Double Excitation Contribution : 5.0990 %
||T1||/||T2|| : 4.3141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.970789 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.104938 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.132752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.194834
Printed all double excitations greater than 0.045162
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.878062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2741489015 7.4599710899
2 0.5833792124 15.8745558877
3 0.6221257870 16.9289038168
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.894109677717580
@@ 3 2 -195.584879366870041
@@ 3 3 -195.546132792239320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2958 %
Double Excitation Contribution (+/-): 0.4578 % / 1.2464 %
||T1||/||T2|| : 7.5947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.985471 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.058038 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.062384 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.047289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0776 %
Double Excitation Contribution (+/-): 86.8647 % / 13.0576 %
||T1||/||T2|| : 0.0279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.023684 |
| 5 7 | 2 1 | 120 | | -0.013665 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.244299 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.893495 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.225849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.005572
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3035 %
Double Excitation Contribution (+/-): 12.8612 % / 86.8353 %
||T1||/||T2|| : 0.0552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.026629 |
| 5 7 | 1 1 | 119 | | 0.037380 |
| 5 7 | 2 1 | 120 | | -0.028372 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.338708 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.617431 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | -0.220604 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.344059 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.499594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.011019
Printed all double excitations greater than 0.199696
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= 0.622126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273458 7.441174
2 0.604679 16.454149
3 0.642440 17.481670
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= 0.642440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273505 7.442460
2 0.603161 16.412833
3 0.640982 17.442006
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= 0.640982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273496 7.442216
2 0.603270 16.415819
3 0.641087 17.444868
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= 0.641087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273497 7.442233
2 0.603262 16.415604
3 0.641080 17.444662
Converged root to diff. 0.000008 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -195.527179036908848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3780 %
Double Excitation Contribution (+/-): 0.4331 % / 1.1889 %
||T1||/||T2|| : 7.7879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.985893 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.056108 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.060504 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.045324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0630 %
Double Excitation Contribution (+/-): 84.1253 % / 15.8116 %
||T1||/||T2|| : 0.0251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.020158 |
| 5 7 | 2 1 | 120 | | -0.013857 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.269524 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.877308 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.204762 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.227305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.005021
Printed all double excitations greater than 0.199937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3087 %
Double Excitation Contribution (+/-): 15.5955 % / 84.0959 %
||T1||/||T2|| : 0.0556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.027353 |
| 5 7 | 1 1 | 119 | | 0.034997 |
| 5 7 | 2 1 | 120 | | -0.031325 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 26 22 1 2 | 79 163 | (-) 67093 | -0.326585 |
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.611790 |
| 7 2 2 5 | 8 8 1 2 | 32 104 | (-) 82602 | -0.207019 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.377953 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | 0.492515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.011111
Printed all double excitations greater than 0.199691
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= 0.603262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273409 7.439846
2 0.606066 16.491891
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= 0.606066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273426 7.440303
2 0.605861 16.486319
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= 0.605861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273425 7.440269
2 0.605876 16.486726
Converged root to diff. -0.000015 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.562382531107176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3893 %
Double Excitation Contribution (+/-): 0.4298 % / 1.1810 %
||T1||/||T2|| : 7.8156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.985951 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.055831 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.060241 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.045052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0614 %
Double Excitation Contribution (+/-): 83.7287 % / 16.2098 %
||T1||/||T2|| : 0.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.019723 |
| 5 7 | 2 1 | 120 | | -0.013882 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | 0.273064 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (+) 84792 | -0.874971 |
| 8 1 1 6 | 6 15 3 1 | 22 126 | (-) 84792 | -0.207395 |
| 8 1 1 6 | 7 15 3 1 | 23 126 | (+) 84793 | -0.227425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.004958
Printed all double excitations greater than 0.199939
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272763 7.422255
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272760 7.422172
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -195.895498783015739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4689 %
Double Excitation Contribution (+/-): 0.4064 % / 1.1246 %
||T1||/||T2|| : 8.0196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 119 | | 0.986361 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.053887 |
| 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.058339 |
| 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.043115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024747
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.853854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5865296360 15.9602832761
2 0.5866982867 15.9648724943
3 0.6090201976 16.5722825896
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.581728943218053
@@ 4 2 -195.581560292549426
@@ 4 3 -195.559238381595094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1243 %
Double Excitation Contribution : 11.8757 %
||T1||/||T2|| : 2.7241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.662257 |
| 7 6 | 1 1 | 71 | | 0.662257 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.070989 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.076101 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.076101 |
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | 0.134465 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.070431 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.149022 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.070431 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.149022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.187749
Printed all double excitations greater than 0.068922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5791 %
Double Excitation Contribution : 5.4209 %
||T1||/||T2|| : 4.1770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.685769 |
| 7 6 | 1 1 | 71 | | -0.685769 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.067385 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.067385 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.067385 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.067385 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.070585 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.070585 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.070585 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.070585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.194504
Printed all double excitations greater than 0.046565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5444 %
Double Excitation Contribution : 93.4556 %
||T1||/||T2|| : 0.2646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.180625 |
| 7 6 | 1 1 | 71 | | 0.180625 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.759580 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.360887 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.360887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.051164
Printed all double excitations greater than 0.193345
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.609020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586805 15.967776
2 0.587408 15.984188
3 0.626586 17.050269
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.626586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586801 15.967667
2 0.587373 15.983235
3 0.625421 17.018578
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.625421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586801 15.967668
2 0.587375 15.983293
3 0.625499 17.020692
Converged root to diff. -0.000078 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.542759640029772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0511 %
Double Excitation Contribution : 4.9489 %
||T1||/||T2|| : 4.3825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.687489 |
| 7 6 | 1 1 | 71 | | -0.687489 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.066921 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.066921 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.066921 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.066921 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.062352 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.062352 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.062352 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.062352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.194988
Printed all double excitations greater than 0.044492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6643 %
Double Excitation Contribution : 7.3357 %
||T1||/||T2|| : 3.5541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.679132 |
| 7 6 | 1 1 | 71 | | 0.679132 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.055005 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.077528 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.064219 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.064219 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.077528 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.060198 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.103919 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.060198 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.103919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.192525
Printed all double excitations greater than 0.054169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0814 %
Double Excitation Contribution : 97.9186 %
||T1||/||T2|| : 0.1458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.101880 |
| 7 6 | 1 1 | 71 | | 0.101880 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | 58502 | -0.768547 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.376081 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | 0.376081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.028854
Printed all double excitations greater than 0.197908
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586809 15.967875
2 0.587448 15.985283
Converged root to diff. -0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -195.580810212473665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1115 %
Double Excitation Contribution : 4.8885 %
||T1||/||T2|| : 4.4109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.687708 |
| 7 6 | 1 1 | 71 | | -0.687708 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.066828 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.066828 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.066828 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.066828 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.061264 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.061264 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.061264 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.061264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.195050
Printed all double excitations greater than 0.044220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9534 %
Double Excitation Contribution : 7.0466 %
||T1||/||T2|| : 3.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.680193 |
| 7 6 | 1 1 | 71 | | 0.680193 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.053481 |
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.077541 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.064326 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.064326 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.077541 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | -0.059049 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | -0.099954 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.059049 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.099954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.192825
Printed all double excitations greater than 0.053091
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586809 15.967875
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -195.581449953091351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1115 %
Double Excitation Contribution : 4.8885 %
||T1||/||T2|| : 4.4109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.687708 |
| 7 6 | 1 1 | 71 | | -0.687708 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | 0.066828 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | 0.066828 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.066828 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.066828 |
| 7 1 2 5 | 5 27 1 1 | 29 141 | 76361 | 0.061264 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | 76376 | 0.061264 |
| 8 2 1 6 | 6 3 2 1 | 14 171 | 79346 | -0.061264 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | 79331 | -0.061264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.195050
Printed all double excitations greater than 0.044220
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.815064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5618415867 15.2884872821
2 0.5702415968 15.5170631839
3 0.5862078019 15.9515257247
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.606416992485748
@@ 4 2 -195.598016982400736
@@ 4 3 -195.582050777320802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5493 %
Double Excitation Contribution (+/-): 0.0873 % / 86.3634 %
||T1||/||T2|| : 0.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.259339 |
| 7 6 | 1 1 | 71 | | 0.259339 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.707216 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.370609 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.370609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.073619
Printed all double excitations greater than 0.185958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4387 %
Double Excitation Contribution (+/-): 0.1918 % / 1.3696 %
||T1||/||T2|| : 7.9403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.698980 |
| 7 6 | 1 1 | 71 | | 0.698980 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.033913 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.025922 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.025922 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.033913 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.050635 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.050635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3856 %
Double Excitation Contribution (+/-): 0.1975 % / 2.4169 %
||T1||/||T2|| : 6.1032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.695952 |
| 7 6 | 1 1 | 71 | | 0.695952 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.039608 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.039608 |
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | -0.115188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197368
Printed all double excitations greater than 0.032338
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570365 15.520435
2 0.577830 15.723546
3 0.588240 16.006816
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570369 15.520536
2 0.577724 15.720683
3 0.588205 16.005863
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.580053900953970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6243 %
Double Excitation Contribution (+/-): 0.1896 % / 1.1862 %
||T1||/||T2|| : 8.4669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.699649 |
| 7 6 | 1 1 | 71 | | 0.699649 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.033453 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.025899 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.025899 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.033453 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.042510 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.042510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.2372 %
Double Excitation Contribution (+/-): 0.1436 % / 42.6192 %
||T1||/||T2|| : 1.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.533369 |
| 7 6 | 1 1 | 71 | | 0.533369 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.475915 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.272341 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.272341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.151311
Printed all double excitations greater than 0.130787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3042 %
Double Excitation Contribution (+/-): 0.1875 % / 9.5083 %
||T1||/||T2|| : 3.0518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.670222 |
| 7 6 | 1 1 | 71 | | 0.670222 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | -0.256098 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | -0.082691 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.082691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.190057
Printed all double excitations greater than 0.062276
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.577724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570350 15.520011
2 0.578264 15.735370
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570351 15.520038
2 0.578250 15.734984
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -195.590008531174590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6243 %
Double Excitation Contribution (+/-): 0.1896 % / 1.1862 %
||T1||/||T2|| : 8.4669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.699649 |
| 7 6 | 1 1 | 71 | | 0.699649 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.033453 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.025899 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.025899 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.033453 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.042510 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.042510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.6195 %
Double Excitation Contribution (+/-): 0.1477 % / 39.2328 %
||T1||/||T2|| : 1.2407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | -0.548915 |
| 7 6 | 1 1 | 71 | | 0.548915 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | 0.454182 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.262512 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | -0.262512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.155717
Printed all double excitations greater than 0.125508
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.570351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570369 15.520526
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -195.597889727853953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6331 %
Double Excitation Contribution (+/-): 0.1895 % / 1.1774 %
||T1||/||T2|| : 8.4946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 86 | | 0.699681 |
| 7 6 | 1 1 | 71 | | 0.699681 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.033419 |
| 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.025884 |
| 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.025884 |
| 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.033419 |
| 6 1 3 5 | 5 27 1 1 | 44 141 | (-) 76376 | 0.042122 |
| 2 2 7 6 | 14 2 1 1 | 99 170 | (-) 79331 | 0.042122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023383
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 91836
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.977148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2852709563 7.7626175959
2 0.3072479698 8.3606425550
3 0.6673030641 18.1582400605
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.882987622929420
@@ 5 2 -195.861010609393702
@@ 5 3 -195.500955515177878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3537 %
Double Excitation Contribution : 4.6463 %
||T1||/||T2|| : 4.5302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.688917 |
| 3 7 | 1 1 | 184 | | -0.688918 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.058697 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.099750 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.058697 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.099750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7689 %
Double Excitation Contribution : 5.2311 %
||T1||/||T2|| : 4.2564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.687125 |
| 3 7 | 1 1 | 184 | | 0.687125 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.078406 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.100189 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.078406 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.100189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.194699
Printed all double excitations greater than 0.045743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0347 %
Double Excitation Contribution : 99.9653 %
||T1||/||T2|| : 0.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.012595 |
| 3 7 | 1 1 | 184 | | -0.012595 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.613041 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.309758 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.613041 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | -0.309758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.003727
Printed all double excitations greater than 0.199965
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= 0.667303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284491 7.741389
2 0.306322 8.335443
3 0.697098 18.969002
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= 0.697098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284556 7.743161
2 0.306397 8.337478
3 0.694591 18.900769
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= 0.694591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284549 7.742980
2 0.306388 8.337251
3 0.694804 18.906581
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= 0.694804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284550 7.742996
2 0.306389 8.337270
3 0.694786 18.906086
Converged root to diff. 0.000018 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.473472668037317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5440 %
Double Excitation Contribution : 4.4560 %
||T1||/||T2|| : 4.6305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.689605 |
| 3 7 | 1 1 | 184 | | -0.689605 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.056226 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.097140 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.056226 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.097140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195493
Printed all double excitations greater than 0.042218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0238 %
Double Excitation Contribution : 4.9762 %
||T1||/||T2|| : 4.3699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.688043 |
| 3 7 | 1 1 | 184 | | 0.688043 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.074978 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.097112 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.074978 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.097112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.194960
Printed all double excitations greater than 0.044615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0255 %
Double Excitation Contribution : 99.9745 %
||T1||/||T2|| : 0.0160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.010622 |
| 2 6 | 3 1 | 171 | | -0.003450 |
| 3 7 | 1 1 | 184 | | -0.010622 |
| 3 7 | 3 1 | 186 | | 0.003450 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | 55323 | 0.610641 |
| 2 5 5 6 | 15 3 2 1 | 111 113 | 55469 | 0.311667 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | 77815 | -0.610641 |
| 4 5 6 7 | 8 3 1 1 | 119 121 | 77961 | -0.311667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.003192
Printed all double excitations greater than 0.199975
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= 0.306389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283855 7.724080
2 0.305596 8.315700
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= 0.305596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283853 7.724037
2 0.305594 8.315649
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -195.862664107998569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7323 %
Double Excitation Contribution : 4.2677 %
||T1||/||T2|| : 4.7362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.690285 |
| 3 7 | 1 1 | 184 | | -0.690285 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.053815 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.094452 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.053815 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.094452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.195686
Printed all double excitations greater than 0.041317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2690 %
Double Excitation Contribution : 4.7310 %
||T1||/||T2|| : 4.4875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.688926 |
| 3 7 | 1 1 | 184 | | 0.688926 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.071666 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.094034 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | -0.071666 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.094034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195212
Printed all double excitations greater than 0.043502
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283820 7.723139
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -195.884438444017405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7411 %
Double Excitation Contribution : 4.2589 %
||T1||/||T2|| : 4.7413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.690318 |
| 3 7 | 1 1 | 184 | | -0.690318 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | 33279 | -0.053708 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.094327 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | 36219 | 0.053708 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.094327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041274
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 183474
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.939845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2583256839 7.0293994353
2 0.2771202909 7.5408267070
3 0.6346890247 17.2707669048
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.909932895354245
@@ 5 2 -195.891138288370911
@@ 5 3 -195.533569554538531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7853 %
Double Excitation Contribution (+/-): 0.3866 % / 0.8282 %
||T1||/||T2|| : 9.0179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.698900 |
| 3 7 | 1 1 | 184 | | 0.698900 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.033202 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.029299 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.036425 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.029299 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.036425 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.033202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6762 %
Double Excitation Contribution (+/-): 0.2953 % / 1.0285 %
||T1||/||T2|| : 8.6337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.700206 |
| 3 7 | 1 1 | 184 | | -0.700206 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.025002 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.040034 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.036723 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.040034 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.036723 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.025002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0309 %
Double Excitation Contribution (+/-): 0.0327 % / 99.9364 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.012203 |
| 3 7 | 1 1 | 184 | | -0.012203 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.687874 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.687874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.003516
Printed all double excitations greater than 0.199969
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= 0.634689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257338 7.002524
2 0.276229 7.516562
3 0.663208 18.046820
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= 0.663208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257421 7.004773
2 0.276303 7.518589
3 0.660871 17.983203
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= 0.660871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257409 7.004460
2 0.276292 7.518280
3 0.661064 17.988477
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= 0.661064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257410 7.004486
2 0.276293 7.518305
3 0.661048 17.988040
Converged root to diff. 0.000016 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.507210242369950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8374 %
Double Excitation Contribution (+/-): 0.3672 % / 0.7954 %
||T1||/||T2|| : 9.2202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.699084 |
| 3 7 | 1 1 | 184 | | 0.699084 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.031860 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.028191 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.035351 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.028191 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.035351 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.031860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7326 %
Double Excitation Contribution (+/-): 0.2822 % / 0.9852 %
||T1||/||T2|| : 8.8262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.700408 |
| 3 7 | 1 1 | 184 | | -0.700408 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.023872 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.038650 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.035612 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.038650 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.035612 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.023872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0239 %
Double Excitation Contribution (+/-): 0.0360 % / 99.9401 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.010682 |
| 3 7 | 1 1 | 184 | | -0.010682 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 15 2 2 1 | 111 112 | (-) 55323 | -0.686276 |
| 4 5 6 7 | 8 2 1 1 | 119 120 | (-) 77815 | 0.686276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.003093
Printed all double excitations greater than 0.199976
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= 0.276293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256512 6.980049
2 0.275486 7.496346
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= 0.275486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256509 6.979969
2 0.275483 7.496267
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -195.892775826819587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8888 %
Double Excitation Contribution (+/-): 0.3483 % / 0.7628 %
||T1||/||T2|| : 9.4337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.699268 |
| 3 7 | 1 1 | 184 | | 0.699268 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.030528 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.027093 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.034258 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.027093 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.034258 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.030528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7885 %
Double Excitation Contribution (+/-): 0.2694 % / 0.9421 %
||T1||/||T2|| : 9.0300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.700609 |
| 3 7 | 1 1 | 184 | | -0.700609 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.022767 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.037253 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.034481 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | -0.037253 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | -0.034481 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | -0.022767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022014
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256480 6.979169
Converged root to diff. 0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -195.911778837083062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8908 %
Double Excitation Contribution (+/-): 0.3476 % / 0.7615 %
||T1||/||T2|| : 9.4424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 169 | | 0.699276 |
| 3 7 | 1 1 | 184 | | 0.699276 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.030482 |
| 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.027054 |
| 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.034218 |
| 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.027054 |
| 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.034218 |
| 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.030482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021063
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.952732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2865639323 7.7978012633
2 0.4252322451 11.5711579986
3 0.6347423644 17.2722183516
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.881694646905856
@@ 6 2 -195.743026334180513
@@ 6 3 -195.533516214850891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4227 %
Double Excitation Contribution : 4.5773 %
||T1||/||T2|| : 4.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.956775 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.048448 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.088909 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.114450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4589 %
Double Excitation Contribution : 5.5411 %
||T1||/||T2|| : 4.1288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.951643 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.060917 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.069912 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.123921 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.099348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194380
Printed all double excitations greater than 0.047079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7747 %
Double Excitation Contribution : 99.2253 %
||T1||/||T2|| : 0.0884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.083649 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.369331 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.338488 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | 0.826879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.017604
Printed all double excitations greater than 0.199224
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= 0.634742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285977 7.781822
2 0.424982 11.564346
3 0.670742 18.251823
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= 0.670742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286035 7.783400
2 0.425013 11.565200
3 0.667238 18.156466
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= 0.667238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286028 7.783219
2 0.425011 11.565137
3 0.667583 18.165852
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= 0.667583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286029 7.783239
2 0.425012 11.565157
3 0.667551 18.164983
Converged root to diff. 0.000032 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.500707734433291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6232 %
Double Excitation Contribution : 4.3768 %
||T1||/||T2|| : 4.6741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.957550 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.045043 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.085631 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.111432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195574
Printed all double excitations greater than 0.041842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8356 %
Double Excitation Contribution : 5.1644 %
||T1||/||T2|| : 4.2852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.953188 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.054687 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.060243 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.120496 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.096019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194767
Printed all double excitations greater than 0.045451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4053 %
Double Excitation Contribution : 99.5947 %
||T1||/||T2|| : 0.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.058202 |
| 1 6 | 3 1 | 114 | | -0.013930 |
| 1 6 | 4 1 | 115 | | -0.014872 |
| 4 7 | 1 1 | 139 | | 0.013930 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.427212 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | -0.261546 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | 82609 | 0.822394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.012733
Printed all double excitations greater than 0.199594
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= 0.425012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285689 7.773998
2 0.424806 11.559571
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= 0.424806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285689 7.773988
2 0.424806 11.559560
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -195.743452548608360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7494 %
Double Excitation Contribution : 4.2506 %
||T1||/||T2|| : 4.7462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.958042 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.043066 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.083494 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.109405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195703
Printed all double excitations greater than 0.041234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0497 %
Double Excitation Contribution : 4.9503 %
||T1||/||T2|| : 4.3819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.954064 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.051182 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | 26829 | 0.055152 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.118204 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.093773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194987
Printed all double excitations greater than 0.044499
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285529 7.769646
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285529 7.769639
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -195.882729587833950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8095 %
Double Excitation Contribution : 4.1905 %
||T1||/||T2|| : 4.7816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.958304 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.042132 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.082478 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.108433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040942
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.913276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2694927573 7.3332709602
2 0.4223016260 11.4914117979
3 0.6283022759 17.0969746298
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.898765821953077
@@ 6 2 -195.745956953221452
@@ 6 3 -195.539956303321446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6961 %
Double Excitation Contribution (+/-): 0.3285 % / 0.9753 %
||T1||/||T2|| : 8.7003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.974909 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.036322 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.045215 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.052235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1775 %
Double Excitation Contribution (+/-): 0.5199 % / 1.3026 %
||T1||/||T2|| : 7.3397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.972554 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.029860 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.035670 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.057610 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.041538 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.050807 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.038055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198169
Printed all double excitations greater than 0.027000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4427 %
Double Excitation Contribution (+/-): 72.0653 % / 27.4921 %
||T1||/||T2|| : 0.0667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.046744 |
| 1 6 | 3 1 | 114 | | -0.030387 |
| 4 7 | 1 1 | 139 | | 0.030387 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.414090 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | 0.834956 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | -0.266065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.013307
Printed all double excitations greater than 0.199557
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= 0.628302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268845 7.315645
2 0.421991 11.482971
3 0.657567 17.893302
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= 0.657567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268903 7.317229
2 0.422024 11.483869
3 0.655001 17.823471
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= 0.655001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268893 7.316937
2 0.422012 11.483537
3 0.655228 17.829671
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= 0.655228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268893 7.316963
2 0.422013 11.483567
3 0.655208 17.829121
Converged root to diff. 0.000020 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.513050402337456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7467 %
Double Excitation Contribution (+/-): 0.3158 % / 0.9374 %
||T1||/||T2|| : 8.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.975079 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.034897 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.043894 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.050811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3141 %
Double Excitation Contribution (+/-): 0.4674 % / 1.2186 %
||T1||/||T2|| : 7.6364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.973057 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.026938 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.031547 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.056157 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.040169 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.049298 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.032781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7454 %
Double Excitation Contribution (+/-): 4.0235 % / 95.2311 %
||T1||/||T2|| : 0.0867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | -0.061638 |
| 1 6 | 2 1 | 113 | | 0.054517 |
| 1 6 | 3 1 | 114 | | 0.017404 |
| 4 7 | 1 1 | 139 | | -0.017404 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.218256 |
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | -0.485676 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (-) 82609 | 0.770448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.017267
Printed all double excitations greater than 0.199253
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= 0.422013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268482 7.305761
2 0.421771 11.476980
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= 0.421771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268481 7.305738
2 0.421770 11.476953
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -195.746488298703980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7821 %
Double Excitation Contribution (+/-): 0.3069 % / 0.9110 %
||T1||/||T2|| : 9.0060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.975202 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.033890 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.042918 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.049780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3975 %
Double Excitation Contribution (+/-): 0.4374 % / 1.1651 %
||T1||/||T2|| : 7.8360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 113 | | 0.973365 |
+-----------------------------------------------------------------------------+
| 6 5 2 6 | 15 26 1 1 | 99 136 | (-) 26829 | 0.029060 |
| 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.055087 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (+) 51155 | -0.039147 |
| 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.048193 |
| 7 7 2 5 | 15 9 1 2 | 39 104 | (+) 82609 | -0.029736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025318
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268256 7.299627
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268256 7.299608
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -195.900002922486351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8013 %
Double Excitation Contribution (+/-): 0.3021 % / 0.8966 %
||T1||/||T2|| : 9.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 112 | | 0.975291 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 4 13 1 2 | 4 152 | (+) 50958 | -0.033341 |
| 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.042392 |
| 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.049211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021897
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 87016
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.952732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2865639323 7.7978012633
2 0.4252322451 11.5711579986
3 0.6347423644 17.2722183514
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.881694646906055
@@ 7 2 -195.743026334180684
@@ 7 3 -195.533516214858196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4227 %
Double Excitation Contribution : 4.5773 %
||T1||/||T2|| : 4.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.956775 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.048448 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.088909 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.114450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4589 %
Double Excitation Contribution : 5.5411 %
||T1||/||T2|| : 4.1288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.951643 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.069912 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.060917 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.099348 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.123921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194380
Printed all double excitations greater than 0.047079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7747 %
Double Excitation Contribution : 99.2253 %
||T1||/||T2|| : 0.0884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.083649 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.338488 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.369331 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.826879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.017604
Printed all double excitations greater than 0.199224
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= 0.634742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285977 7.781822
2 0.424982 11.564346
3 0.670742 18.251823
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= 0.670742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286035 7.783400
2 0.425013 11.565200
3 0.667238 18.156466
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= 0.667238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286028 7.783219
2 0.425011 11.565137
3 0.667583 18.165852
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= 0.667583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286029 7.783239
2 0.425012 11.565157
3 0.667551 18.164983
Converged root to diff. 0.000032 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.500707734433178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6232 %
Double Excitation Contribution : 4.3768 %
||T1||/||T2|| : 4.6741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.957550 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.045043 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.085631 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.111432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195574
Printed all double excitations greater than 0.041842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8356 %
Double Excitation Contribution : 5.1644 %
||T1||/||T2|| : 4.2852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.953188 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.060243 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.054687 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.096019 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.120496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194767
Printed all double excitations greater than 0.045451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4053 %
Double Excitation Contribution : 99.5947 %
||T1||/||T2|| : 0.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.058202 |
| 1 7 | 3 1 | 122 | | 0.013930 |
| 1 7 | 4 1 | 123 | | -0.014872 |
| 4 6 | 1 1 | 112 | | 0.013930 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | -0.261546 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.427212 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | 84791 | 0.822394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.012733
Printed all double excitations greater than 0.199594
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= 0.425012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285689 7.773998
2 0.424806 11.559571
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= 0.424806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285689 7.773988
2 0.424806 11.559560
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -195.743452548608502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7494 %
Double Excitation Contribution : 4.2506 %
||T1||/||T2|| : 4.7462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.958042 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.043066 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.083494 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.109405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195703
Printed all double excitations greater than 0.041234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0497 %
Double Excitation Contribution : 4.9503 %
||T1||/||T2|| : 4.3819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.954064 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | 24647 | 0.055152 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.051182 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.093773 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.118204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194987
Printed all double excitations greater than 0.044499
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285529 7.769646
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285529 7.769639
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -195.882729587834092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8095 %
Double Excitation Contribution : 4.1905 %
||T1||/||T2|| : 4.7816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.958304 |
+-----------------------------------------------------------------------------+
| 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.042132 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.082478 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.108433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040942
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 173886
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.913276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2694927568 7.3332709471
2 0.4223016265 11.4914118124
3 0.6283022792 17.0969747202
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.898765822433830
@@ 7 2 -195.745956952689710
@@ 7 3 -195.539956300000313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6961 %
Double Excitation Contribution (+/-): 0.3285 % / 0.9753 %
||T1||/||T2|| : 8.7003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.974909 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.036322 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.045215 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.052235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1775 %
Double Excitation Contribution (+/-): 0.5199 % / 1.3026 %
||T1||/||T2|| : 7.3397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.972554 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.038055 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.035669 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.029861 |
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.041538 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.050807 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.057610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198169
Printed all double excitations greater than 0.027000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4427 %
Double Excitation Contribution (+/-): 72.0654 % / 27.4919 %
||T1||/||T2|| : 0.0667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.046744 |
| 1 7 | 3 1 | 122 | | 0.030381 |
| 4 6 | 1 1 | 112 | | 0.030394 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | -0.834957 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.414223 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | -0.265930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.013307
Printed all double excitations greater than 0.199557
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= 0.628302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268845 7.315645
2 0.421991 11.482971
3 0.657567 17.893303
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= 0.657567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268903 7.317230
2 0.422024 11.483868
3 0.655001 17.823472
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= 0.655001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268893 7.316938
2 0.422012 11.483538
3 0.655228 17.829671
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= 0.655228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268893 7.316964
2 0.422013 11.483567
3 0.655208 17.829121
Converged root to diff. 0.000020 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.513050412346047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7467 %
Double Excitation Contribution (+/-): 0.3158 % / 0.9374 %
||T1||/||T2|| : 8.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.975079 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.034897 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.043894 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.050811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.022390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3141 %
Double Excitation Contribution (+/-): 0.4674 % / 1.2186 %
||T1||/||T2|| : 7.6364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.973057 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.032781 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.031547 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.026938 |
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.040170 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.049298 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.056157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7454 %
Double Excitation Contribution (+/-): 4.0255 % / 95.2291 %
||T1||/||T2|| : 0.0867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | -0.061637 |
| 1 7 | 2 1 | 121 | | 0.054519 |
| 1 7 | 3 1 | 122 | | -0.017405 |
| 4 6 | 1 1 | 112 | | -0.017400 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | -0.485610 |
| 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.218220 |
| 8 5 1 6 | 5 16 3 1 | 21 126 | (-) 84791 | 0.770492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.017267
Printed all double excitations greater than 0.199253
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= 0.422013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268482 7.305761
2 0.421771 11.476980
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= 0.421771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268481 7.305738
2 0.421770 11.476953
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -195.746488299154862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7821 %
Double Excitation Contribution (+/-): 0.3069 % / 0.9110 %
||T1||/||T2|| : 9.0060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.975202 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.033890 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.042918 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.049780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3975 %
Double Excitation Contribution (+/-): 0.4374 % / 1.1651 %
||T1||/||T2|| : 7.8360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 121 | | 0.973365 |
+-----------------------------------------------------------------------------+
| 6 5 2 7 | 11 7 1 1 | 95 125 | (+) 24647 | 0.029736 |
| 6 5 2 7 | 11 7 1 1 | 95 125 | (-) 24647 | 0.029060 |
| 6 7 1 6 | 14 8 3 1 | 44 78 | (+) 40194 | 0.039147 |
| 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.048193 |
| 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.055087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025318
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268256 7.299627
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268256 7.299608
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -195.900002922276542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8013 %
Double Excitation Contribution (+/-): 0.3021 % / 0.8966 %
||T1||/||T2|| : 9.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 120 | | 0.975291 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 9 7 1 1 | 90 77 | (+) 40094 | 0.033341 |
| 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.042392 |
| 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.049211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021897
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 82232
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.953087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2851998885 7.7606837427
2 0.2910310669 7.9193581782
3 0.6095757199 16.5873991196
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.883058690730536
@@ 8 2 -195.877227512341648
@@ 8 3 -195.558682859321465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3727 %
Double Excitation Contribution : 4.6273 %
||T1||/||T2|| : 4.5399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.688986 |
| 3 6 | 1 1 | 71 | | 0.688986 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.084508 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.073433 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.073433 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.084508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.195318
Printed all double excitations greater than 0.043022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5978 %
Double Excitation Contribution : 4.4022 %
||T1||/||T2|| : 4.6600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.689717 |
| 3 6 | 1 1 | 71 | | -0.689717 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.085229 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.070439 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.070439 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.085229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.195548
Printed all double excitations greater than 0.041963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1321 %
Double Excitation Contribution : 99.8679 %
||T1||/||T2|| : 0.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.025425 |
| 3 6 | 1 1 | 71 | | -0.025425 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.691464 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.691464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.007269
Printed all double excitations greater than 0.199868
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.609576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284373 7.738174
2 0.290171 7.895946
3 0.648295 17.640994
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284453 7.740361
2 0.290254 7.898207
3 0.644548 17.539041
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284444 7.740109
2 0.290244 7.897932
3 0.644916 17.549055
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284445 7.740135
2 0.290245 7.897959
3 0.644880 17.548074
Converged root to diff. 0.000036 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.523378699545873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5733 %
Double Excitation Contribution : 4.4267 %
||T1||/||T2|| : 4.6465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.689711 |
| 3 6 | 1 1 | 71 | | 0.689711 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.081804 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.070780 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.070780 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.081804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.195523
Printed all double excitations greater than 0.042079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7912 %
Double Excitation Contribution : 4.2088 %
||T1||/||T2|| : 4.7707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.690416 |
| 3 6 | 1 1 | 71 | | -0.690416 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.082510 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.067746 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.067746 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.082510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195746
Printed all double excitations greater than 0.041031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0966 %
Double Excitation Contribution : 99.9034 %
||T1||/||T2|| : 0.0311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.021684 |
| 3 6 | 1 1 | 71 | | -0.021684 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | -0.689534 |
| 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.689534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.006218
Printed all double excitations greater than 0.199903
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283831 7.723434
2 0.289604 7.880535
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283830 7.723400
2 0.289603 7.880499
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -195.878655552874250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7387 %
Double Excitation Contribution : 4.2613 %
||T1||/||T2|| : 4.7399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.690309 |
| 3 6 | 1 1 | 71 | | 0.690309 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.079533 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.068560 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.068560 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.079533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195692
Printed all double excitations greater than 0.041286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9535 %
Double Excitation Contribution : 4.0465 %
||T1||/||T2|| : 4.8695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.691002 |
| 3 6 | 1 1 | 71 | | -0.691002 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.080178 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | 0.065469 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.065469 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.080178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.040232
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283822 7.723187
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -195.884436659602869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7410 %
Double Excitation Contribution : 4.2590 %
||T1||/||T2|| : 4.7413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.690317 |
| 3 6 | 1 1 | 71 | | 0.690317 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.079505 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | 76405 | -0.068534 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | 79345 | -0.068534 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.079505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041275
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 164364
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.900369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2769873484 7.5372091584
2 0.2926366845 7.9630492558
3 0.6018977014 16.3784696091
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.891271230839976
@@ 8 2 -195.875621894734707
@@ 8 3 -195.566360877789151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6854 %
Double Excitation Contribution (+/-): 0.2931 % / 1.0215 %
||T1||/||T2|| : 8.6643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.700239 |
| 3 6 | 1 1 | 71 | | 0.700239 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.024818 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.040104 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.024818 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.036251 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.036251 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.040104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5643 %
Double Excitation Contribution (+/-): 0.3240 % / 1.1116 %
||T1||/||T2|| : 8.2858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.700404 |
| 3 6 | 1 1 | 71 | | -0.700404 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.024717 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.040103 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.024717 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.037652 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.037652 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.040103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1724 %
Double Excitation Contribution (+/-): 98.3292 % / 1.4984 %
||T1||/||T2|| : 0.0416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.029160 |
| 3 6 | 1 1 | 71 | | -0.029160 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.968936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.008304
Printed all double excitations greater than 0.199828
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.601898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276150 7.514415
2 0.291931 7.943850
3 0.632588 17.213590
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.632588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276227 7.516511
2 0.291994 7.945572
3 0.629814 17.138117
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.629814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276214 7.516153
2 0.291982 7.945221
3 0.630068 17.145022
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.630068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276215 7.516185
2 0.291983 7.945253
3 0.630045 17.144391
Converged root to diff. 0.000023 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.538213783357662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7378 %
Double Excitation Contribution (+/-): 0.2810 % / 0.9812 %
||T1||/||T2|| : 8.8447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.700427 |
| 3 6 | 1 1 | 71 | | 0.700427 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.023768 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.038957 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.023768 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.035070 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.035070 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.038957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6255 %
Double Excitation Contribution (+/-): 0.3091 % / 1.0653 %
||T1||/||T2|| : 8.4708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.700622 |
| 3 6 | 1 1 | 71 | | -0.700622 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.023674 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.038918 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.023674 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.036496 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.036496 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.038918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1332 %
Double Excitation Contribution (+/-): 98.2619 % / 1.6049 %
||T1||/||T2|| : 0.0365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.025612 |
| 3 6 | 1 1 | 71 | | -0.025612 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | -0.966433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.007300
Printed all double excitations greater than 0.199867
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275514 7.497106
2 0.291393 7.929195
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275511 7.497047
2 0.291390 7.929137
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -195.876868137438265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7866 %
Double Excitation Contribution (+/-): 0.2699 % / 0.9435 %
||T1||/||T2|| : 9.0228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.700602 |
| 3 6 | 1 1 | 71 | | 0.700602 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.022804 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.037865 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.022804 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.033957 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.033957 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.037865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6817 %
Double Excitation Contribution (+/-): 0.2958 % / 1.0225 %
||T1||/||T2|| : 8.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.700823 |
| 3 6 | 1 1 | 71 | | -0.700823 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.037789 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.035382 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.035382 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.037789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022963
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275490 7.496459
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -195.892768783986071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7884 %
Double Excitation Contribution (+/-): 0.2694 % / 0.9421 %
||T1||/||T2|| : 9.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 86 | | 0.700609 |
| 3 6 | 1 1 | 71 | | 0.700609 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.022771 |
| 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.037827 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.022771 |
| 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.033919 |
| 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.033919 |
| 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.037827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022014
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -195.5373604893
Total MP2 energy: -196.1565209949
Total CC2 energy: -196.1585634769
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5899363 | 16.05298 | 129476.048 | 97.80 |
| ^1Ag | 2 | 0.6988276 | 19.01607 | 153374.927 | 96.33 |
| ^1Ag | 3 | 1.1904433 | 32.39361 | 261272.092 | 81.86 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5488630 | 14.93532 | 120461.501 | 99.32 |
| ^3Ag | 2 | 0.5705316 | 15.52495 | 125217.214 | 99.20 |
| ^3Ag | 3 | 1.1294672 | 30.73436 | 247889.386 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2750811 | 7.48534 | 60373.326 | 95.98 |
| ^1B3u | 2 | 0.9231174 | 25.11930 | 202600.845 | 95.93 |
| ^1B3u | 3 | 1.1914662 | 32.42145 | 261496.608 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2629214 | 7.15445 | 57704.567 | 98.72 |
| ^3B3u | 2 | 0.9014258 | 24.52904 | 197840.089 | 98.79 |
| ^3B3u | 3 | 1.1806573 | 32.12732 | 259124.321 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2750808 | 7.48533 | 60373.259 | 95.98 |
| ^1B2u | 2 | 0.9231176 | 25.11931 | 202600.900 | 95.93 |
| ^1B2u | 3 | 1.1914670 | 32.42147 | 261496.780 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2629211 | 7.15445 | 57704.522 | 98.72 |
| ^3B2u | 2 | 0.9014261 | 24.52905 | 197840.164 | 98.79 |
| ^3B2u | 3 | 1.1806559 | 32.12728 | 259124.009 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5873980 | 15.98391 | 128918.967 | 97.33 |
| ^1B1g | 2 | 0.5899359 | 16.05297 | 129475.954 | 96.94 |
| ^1B1g | 3 | 1.2223604 | 33.26212 | 268277.103 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5705324 | 15.52498 | 125217.385 | 99.20 |
| ^3B1g | 2 | 0.5868027 | 15.96771 | 128788.299 | 99.08 |
| ^3B1g | 3 | 1.2223587 | 33.26207 | 268276.725 | 0.19 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2791113 | 7.59500 | 61257.841 | 96.83 |
| ^1B1u | 2 | 0.2999694 | 8.16258 | 65835.665 | 96.42 |
| ^1B1u | 3 | 1.1664834 | 31.74163 | 256013.517 | 93.40 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2514031 | 6.84103 | 55176.599 | 99.09 |
| ^3B1u | 2 | 0.2700640 | 7.34882 | 59272.206 | 99.01 |
| ^3B1u | 3 | 1.1263608 | 30.64984 | 247207.625 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2816999 | 7.66544 | 61825.979 | 96.87 |
| ^1B2g | 2 | 0.4189764 | 11.40093 | 91954.701 | 96.44 |
| ^1B2g | 3 | 0.9637805 | 26.22580 | 211525.358 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2642609 | 7.19090 | 57998.555 | 99.04 |
| ^3B2g | 2 | 0.4157313 | 11.31263 | 91242.483 | 98.81 |
| ^3B2g | 3 | 0.9436490 | 25.67800 | 207107.024 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2816999 | 7.66544 | 61825.974 | 96.87 |
| ^1B3g | 2 | 0.4189764 | 11.40093 | 91954.685 | 96.44 |
| ^1B3g | 3 | 0.9637802 | 26.22579 | 211525.305 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2642608 | 7.19090 | 57998.539 | 99.04 |
| ^3B3g | 2 | 0.4157318 | 11.31264 | 91242.593 | 98.81 |
| ^3B3g | 3 | 0.9436505 | 25.67804 | 207107.346 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2791112 | 7.59500 | 61257.825 | 96.83 |
| ^1Au | 2 | 0.2845608 | 7.74329 | 62453.884 | 96.97 |
| ^1Au | 3 | 1.2891623 | 35.07989 | 282938.420 | 0.12 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2700640 | 7.34882 | 59272.199 | 99.01 |
| ^3Au | 2 | 0.2859363 | 7.78072 | 62755.762 | 98.93 |
| ^3Au | 3 | 1.2891152 | 35.07861 | 282928.091 | 0.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.5686271884
2 ^1Ag -195.4597358853
3 ^1Ag -194.9681202240
1 ^3Ag -195.6097004864
2 ^3Ag -195.5880318644
3 ^3Ag -195.0290963204
1 ^1B3u -195.8834823631
2 ^1B3u -195.2354460939
3 ^1B3u -194.9670972511
1 ^3B3u -195.8956421197
2 ^3B3u -195.2571376955
3 ^3B3u -194.9779061873
1 ^1B2u -195.8834826679
2 ^1B2u -195.2354458473
3 ^1B2u -194.9670964666
1 ^3B2u -195.8956423276
2 ^3B2u -195.2571373570
3 ^3B2u -194.9779076086
1 ^1B1g -195.5711654352
2 ^1B1g -195.5686276191
3 ^1B1g -194.9362030427
1 ^3B1g -195.5880310875
2 ^3B1g -195.5717608048
3 ^3B1g -194.9362047646
1 ^1B1u -195.8794522148
2 ^1B1u -195.8585941119
3 ^1B1u -194.9920800531
1 ^3B1u -195.9071603914
2 ^3B1u -195.8884994340
3 ^3B1u -195.0322026481
1 ^1B2g -195.8768635884
2 ^1B2g -195.7395870270
3 ^1B2g -195.1947830222
1 ^3B2g -195.8943026156
2 ^3B2g -195.7428321322
3 ^3B2g -195.2149144329
1 ^1B3g -195.8768636088
2 ^1B3g -195.7395870996
3 ^1B3g -195.1947832632
1 ^3B3g -195.8943026847
2 ^3B3g -195.7428316283
3 ^3B3g -195.2149129661
1 ^1Au -195.8794522879
2 ^1Au -195.8740026408
3 ^1Au -194.8694011682
1 ^3Au -195.8884994625
2 ^3Au -195.8726271848
3 ^3Au -194.8694482288
Total SCF energy: -195.5373604893
Total RSTAR energy: -196.1585634769
Total CCSD energy: -196.1554975301
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5892940 | 16.03551 | 129335.081 | 97.56 |
| ^1Ag | 2 | 0.7140105 | 19.42921 | 156707.183 | 96.80 |
| ^1Ag | 3 | 0.8538540 | 23.23455 | 187399.297 | 0.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5477628 | 14.90538 | 120220.027 | 99.35 |
| ^3Ag | 2 | 0.5700437 | 15.51168 | 125110.135 | 99.20 |
| ^3Ag | 3 | 0.9160626 | 24.92733 | 201052.490 | 0.32 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2852755 | 7.76274 | 62610.745 | 96.44 |
| ^1B3u | 2 | 0.8801836 | 23.95101 | 193177.971 | 0.03 |
| ^1B3u | 3 | 0.9247389 | 25.16343 | 202956.737 | 88.06 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2717555 | 7.39484 | 59643.449 | 98.95 |
| ^3B3u | 2 | 0.8408989 | 22.88202 | 184555.965 | 0.08 |
| ^3B3u | 3 | 0.8780619 | 23.89328 | 192712.315 | 11.41 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2852755 | 7.76274 | 62610.745 | 96.44 |
| ^1B2u | 2 | 0.8801836 | 23.95101 | 193177.971 | 0.03 |
| ^1B2u | 3 | 0.9247389 | 25.16343 | 202956.737 | 88.06 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2717555 | 7.39484 | 59643.449 | 98.95 |
| ^3B2u | 2 | 0.8408989 | 22.88202 | 184555.965 | 0.08 |
| ^3B2u | 3 | 0.8780619 | 23.89328 | 192712.315 | 11.41 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5872012 | 15.97856 | 128875.768 | 97.04 |
| ^1B1g | 2 | 0.5892941 | 16.03551 | 129335.105 | 96.52 |
| ^1B1g | 3 | 0.8538543 | 23.23456 | 187399.360 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5700437 | 15.51168 | 125110.136 | 99.20 |
| ^3B1g | 2 | 0.5862114 | 15.95162 | 128658.524 | 99.05 |
| ^3B1g | 3 | 0.8150642 | 22.17903 | 178885.915 | 0.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2830779 | 7.70294 | 62128.425 | 96.84 |
| ^1B1u | 2 | 0.3056833 | 8.31806 | 67089.718 | 96.58 |
| ^1B1u | 3 | 0.9771485 | 26.58956 | 214459.296 | 0.58 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2540454 | 6.91293 | 55756.530 | 99.18 |
| ^3B1u | 2 | 0.2737303 | 7.44858 | 60076.846 | 99.11 |
| ^3B1u | 3 | 0.9398450 | 25.57448 | 206272.130 | 1.09 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2857262 | 7.77501 | 62709.655 | 96.90 |
| ^1B2g | 2 | 0.4254212 | 11.57630 | 93369.169 | 96.63 |
| ^1B2g | 3 | 0.9527321 | 25.92516 | 209100.533 | 46.50 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2673528 | 7.27504 | 58677.162 | 99.12 |
| ^3B2g | 2 | 0.4216343 | 11.47325 | 92538.023 | 98.96 |
| ^3B2g | 3 | 0.9132761 | 24.85151 | 200440.933 | 2.09 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2857262 | 7.77501 | 62709.655 | 96.90 |
| ^1B3g | 2 | 0.4254212 | 11.57630 | 93369.169 | 96.63 |
| ^1B3g | 3 | 0.9527321 | 25.92516 | 209100.533 | 46.50 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2673528 | 7.27504 | 58677.162 | 99.12 |
| ^3B3g | 2 | 0.4216343 | 11.47325 | 92538.034 | 98.96 |
| ^3B3g | 3 | 0.9132761 | 24.85151 | 200440.932 | 2.09 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2830779 | 7.70294 | 62128.410 | 96.84 |
| ^1Au | 2 | 0.2886214 | 7.85379 | 63345.079 | 97.01 |
| ^1Au | 3 | 0.9530873 | 25.93482 | 209178.481 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2737303 | 7.44858 | 60076.846 | 99.11 |
| ^3Au | 2 | 0.2903301 | 7.90028 | 63720.095 | 99.04 |
| ^3Au | 3 | 0.9003686 | 24.50027 | 197608.054 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.5662035367
2 ^1Ag -195.4414870611
3 ^1Ag -195.3016435004
1 ^3Ag -195.6077347776
2 ^3Ag -195.5854538071
3 ^3Ag -195.2394349756
1 ^1B3u -195.8702219813
2 ^1B3u -195.2753139207
3 ^1B3u -195.2307585850
1 ^3B3u -195.8837419803
2 ^3B3u -195.3145986715
3 ^3B3u -195.2774356078
1 ^1B2u -195.8702219814
2 ^1B2u -195.2753139205
3 ^1B2u -195.2307585846
1 ^3B2u -195.8837419806
2 ^3B2u -195.3145986710
3 ^3B2u -195.2774356081
1 ^1B1g -195.5682963204
2 ^1B1g -195.5662034283
3 ^1B1g -195.3016432098
1 ^3B1g -195.5854538000
2 ^3B1g -195.5692861581
3 ^3B1g -195.3404333210
1 ^1B1u -195.8724195947
2 ^1B1u -195.8498142793
3 ^1B1u -195.1783490712
1 ^3B1u -195.9014520869
2 ^3B1u -195.8817672772
3 ^3B1u -195.2156525443
1 ^1B2g -195.8697713154
2 ^1B2g -195.7300762904
3 ^1B2g -195.2027653917
1 ^3B2g -195.8881447054
2 ^3B2g -195.7338632704
3 ^3B2g -195.2422214326
1 ^1B3g -195.8697713154
2 ^1B3g -195.7300762904
3 ^1B3g -195.2027653916
1 ^3B3g -195.8881447074
2 ^3B3g -195.7338632201
3 ^3B3g -195.2422214354
1 ^1Au -195.8724196617
2 ^1Au -195.8668761113
3 ^1Au -195.2024102325
1 ^3Au -195.8817672772
2 ^3Au -195.8651674110
3 ^3Au -195.2551289771
Total SCF energy: -195.5373604893
Total RSTAR energy: -196.1554975301
Total CC3 energy: -196.1682585792
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5874479 | 15.98527 | 128929.920 | 95.50 |
| ^1Ag | 2 | 0.6254934 | 17.02054 | 137279.922 | 3.76 |
| ^1Ag | 3 | 0.6453599 | 17.56114 | 141640.122 | 0.15 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5496570 | 14.95693 | 120635.760 | 98.94 |
| ^3Ag | 2 | 0.5703658 | 15.52044 | 125180.814 | 98.63 |
| ^3Ag | 3 | 0.6567207 | 17.87028 | 144133.523 | 4.26 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2850812 | 7.75745 | 62568.090 | 94.90 |
| ^1B3u | 2 | 0.6258931 | 17.03142 | 137367.652 | 0.06 |
| ^1B3u | 3 | 0.7471717 | 20.33157 | 163985.222 | 1.20 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2727598 | 7.42217 | 59863.855 | 98.47 |
| ^3B3u | 2 | 0.6058760 | 16.48673 | 132974.421 | 0.06 |
| ^3B3u | 3 | 0.6410795 | 17.44466 | 140700.695 | 0.31 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2850812 | 7.75745 | 62568.090 | 94.90 |
| ^1B2u | 2 | 0.6258931 | 17.03142 | 137367.652 | 0.06 |
| ^1B2u | 3 | 0.7471717 | 20.33157 | 163985.222 | 1.20 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2727598 | 7.42217 | 59863.855 | 98.47 |
| ^3B2u | 2 | 0.6058760 | 16.48673 | 132974.421 | 0.06 |
| ^3B2u | 3 | 0.6410795 | 17.44466 | 140700.695 | 0.31 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5868086 | 15.96787 | 128789.606 | 95.11 |
| ^1B1g | 2 | 0.5874484 | 15.98528 | 128930.013 | 92.95 |
| ^1B1g | 3 | 0.6254989 | 17.02069 | 137281.148 | 2.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5703689 | 15.52053 | 125181.492 | 98.63 |
| ^3B1g | 2 | 0.5782500 | 15.73498 | 126911.215 | 60.62 |
| ^3B1g | 3 | 0.5882047 | 16.00586 | 129096.004 | 90.30 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2838201 | 7.72314 | 62291.319 | 95.74 |
| ^1B1u | 2 | 0.3055945 | 8.31565 | 67070.233 | 95.27 |
| ^1B1u | 3 | 0.6947859 | 18.90609 | 152487.880 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2564797 | 6.97917 | 56290.796 | 98.89 |
| ^3B1u | 2 | 0.2754828 | 7.49627 | 60461.475 | 98.79 |
| ^3B1u | 3 | 0.6610483 | 17.98804 | 145083.339 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2855290 | 7.76964 | 62666.370 | 95.81 |
| ^1B2g | 2 | 0.4248060 | 11.55956 | 93234.146 | 95.05 |
| ^1B2g | 3 | 0.6675508 | 18.16498 | 146510.474 | 0.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2682557 | 7.29961 | 58875.311 | 98.80 |
| ^3B2g | 2 | 0.4217703 | 11.47695 | 92567.876 | 98.40 |
| ^3B2g | 3 | 0.6552082 | 17.82912 | 143801.572 | 0.75 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2855290 | 7.76964 | 62666.370 | 95.81 |
| ^1B3g | 2 | 0.4248060 | 11.55956 | 93234.146 | 95.05 |
| ^1B3g | 3 | 0.6675508 | 18.16498 | 146510.474 | 0.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2682557 | 7.29961 | 58875.311 | 98.80 |
| ^3B3g | 2 | 0.4217703 | 11.47695 | 92567.876 | 98.40 |
| ^3B3g | 3 | 0.6552082 | 17.82912 | 143801.570 | 0.75 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2838219 | 7.72319 | 62291.711 | 95.74 |
| ^1Au | 2 | 0.2896030 | 7.88050 | 63560.517 | 95.95 |
| ^1Au | 3 | 0.6448799 | 17.54807 | 141534.773 | 0.10 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2754898 | 7.49646 | 60463.021 | 98.79 |
| ^3Au | 2 | 0.2913904 | 7.92914 | 63952.809 | 98.68 |
| ^3Au | 3 | 0.6300448 | 17.14439 | 138278.848 | 0.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.5808106364
2 ^1Ag -195.5427652274
3 ^1Ag -195.5228986902
1 ^3Ag -195.6186016081
2 ^3Ag -195.5978928172
3 ^3Ag -195.5115379233
1 ^1B3u -195.8831773806
2 ^1B3u -195.5423654961
3 ^1B3u -195.4210869238
1 ^3B3u -195.8954987830
2 ^3B3u -195.5623825311
3 ^3B3u -195.5271790369
1 ^1B2u -195.8831773806
2 ^1B2u -195.5423654961
3 ^1B2u -195.4210869238
1 ^3B2u -195.8954987830
2 ^3B2u -195.5623825311
3 ^3B2u -195.5271790369
1 ^1B1g -195.5814499531
2 ^1B1g -195.5808102125
3 ^1B1g -195.5427596400
1 ^3B1g -195.5978897279
2 ^3B1g -195.5900085312
3 ^3B1g -195.5800539010
1 ^1B1u -195.8844384440
2 ^1B1u -195.8626641080
3 ^1B1u -195.4734726680
1 ^3B1u -195.9117788371
2 ^3B1u -195.8927758268
3 ^3B1u -195.5072102424
1 ^1B2g -195.8827295878
2 ^1B2g -195.7434525486
3 ^1B2g -195.5007077344
1 ^3B2g -195.9000029225
2 ^3B2g -195.7464882987
3 ^3B2g -195.5130504023
1 ^1B3g -195.8827295878
2 ^1B3g -195.7434525486
3 ^1B3g -195.5007077344
1 ^3B3g -195.9000029223
2 ^3B3g -195.7464882992
3 ^3B3g -195.5130504123
1 ^1Au -195.8844366596
2 ^1Au -195.8786555529
3 ^1Au -195.5233786995
1 ^3Au -195.8927687840
2 ^3Au -195.8768681374
3 ^3Au -195.5382137834
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 240022.152 60178.765
Date and time (Linux) : Thu Jan 23 12:43:02 2020
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 66 hours 40 minutes 25 seconds
Total wall time used in DALTON: 16 hours 43 minutes 0 seconds
Date and time (Linux) : Thu Jan 23 12:43:02 2020
Host name : nazare066.cluster
Reference in New Issue Copy Permalink