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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 20:06:24 2020
Host name : nazare090.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.55000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.841655 0.000000 1.000000 0.000000
IC 18.841655 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26822.43 MHz ( 0.894700 cm-1)
@ Nuclear repulsion energy : 15.806451612903 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.31 seconds
Total CPU time used in HERMIT: 2.53 seconds
Total wall time used in HERMIT: 1.32 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
-15.669499 -1.164834 -0.542920
Huckel EHT eigenvalues for symmetry : 2
-0.574318
Huckel EHT eigenvalues for symmetry : 3
-0.574318
Huckel EHT eigenvalues for symmetry : 5
-15.670398 -0.873800 -0.356148
Huckel EHT eigenvalues for symmetry : 6
-0.443082
Huckel EHT eigenvalues for symmetry : 7
-0.443082
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 20:06:25 2020
Host name : nazare090.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 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 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -108.486329994 1.62D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011370
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.593681512 2.78D-01 -1.07D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011869
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.597926755 6.79D-02 -4.25D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011975
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.598395303 1.31D-02 -4.69D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011473
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.598416134 2.88D-03 -2.08D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011524
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.598417039 5.77D-04 -9.05D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011486
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.598417073 7.07D-05 -3.34D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011490
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.598417073 9.64D-06 -6.21D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011490
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.598417073 9.88D-07 -1.21D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.598417073296 9.88D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.80725283 -1.18477682 -0.55648584 0.26471381 0.41710221
0.78614058 1.14252996 1.23617571 1.52659063 2.43090320
2.59921713 2.92575219 2.97768947 3.20314328 3.92040557
6.35326020 6.79946085 7.10562466 7.11147984 8.69531453
8.70719196 8.87171033 9.33389068
2 B3u -0.46232243 0.38181287 0.86304356 1.35626097 2.46541759
2.56795592 3.12697357 3.20637864 6.75653469 7.01817204
8.59686255 8.70140558 8.85149919 9.23881003 10.77261426
25.84176696
3 B2u -0.46232243 0.38181287 0.86304356 1.35626097 2.46541759
2.56795592 3.12697357 3.20637864 6.75653469 7.01817204
8.59686255 8.70140558 8.85149919 9.23881003 10.77261426
25.84176696
4 B1g 0.78614058 2.43090320 2.92575219 6.79946085 7.10562466
8.70719196 8.87171033 10.56157277
5 B1u -15.80668851 -0.92336397 0.16658385 0.36204814 0.55987015
1.01983028 1.22505784 1.39355032 2.38679392 2.97705909
3.01167747 3.09410279 3.16568499 4.12983494 5.00865899
6.75221660 7.12578210 7.58567969 8.05669452 8.66667697
9.01815286 9.20208912
6 B2g -0.03416917 0.45877794 1.31056880 1.52031781 2.73701444
3.16778630 3.25248952 3.85187266 7.22927453 7.99847364
8.62863460 8.78367238 9.36841225 9.93495169 12.85769940
26.01570416
7 B3g -0.03416917 0.45877794 1.31056880 1.52031781 2.73701444
3.16778630 3.25248952 3.85187266 7.22927453 7.99847364
8.62863460 8.78367238 9.36841225 9.93495169 12.85769940
26.01570416
8 Au 1.01983028 2.97705909 3.16568499 7.12578210 7.58567969
9.01815286 9.20208912 11.01695721
E(LUMO) : -0.03416917 au (symmetry 7)
- E(HOMO) : -0.46232243 au (symmetry 2)
------------------------------------------
gap : 0.42815326 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.411 0.325
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.598417073296
@ Nuclear repulsion: 15.806451612903
@ Electronic energy: -124.404868686199
@ Final gradient norm: 0.000000988137
Date and time (Linux) : Thu Jan 23 20:06:25 2020
Host name : nazare090.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7087 -0.0060 0.0038 0.0911 -0.0162 -0.0000 -0.2354
2 N :s 0.0046 0.6513 0.1938 0.0863 -0.0484 -0.0000 -1.3898
3 N :s 0.0016 0.0058 -0.0045 -0.7867 0.1615 0.0000 2.0252
4 N :s -0.0059 -0.0064 0.0043 -0.2504 0.0928 -0.0000 -1.6445
5 N :s -0.0026 -0.0544 0.1069 3.2381 -0.3825 0.0000 -3.8576
6 N :pz -0.0089 -0.1159 0.6607 -0.0969 -0.2255 -0.0000 -0.0667
7 N :pz 0.0049 0.0003 -0.0093 0.1139 0.9083 0.0000 0.1629
8 N :pz 0.0054 0.0024 -0.0036 -0.5322 -3.8881 -0.0000 -0.5952
9 N :pz 0.0021 0.0160 -0.0211 0.2116 1.5332 -0.0000 0.3552
10 N :dxx -0.0006 0.0015 0.0008 -0.0294 0.0024 0.0810 0.0799
11 N :dyy -0.0006 0.0015 0.0008 -0.0294 0.0024 -0.0810 0.0799
12 N :dzz -0.0008 0.0030 -0.0021 -0.0326 0.0159 0.0000 0.0549
13 N :dxx 0.0019 -0.0054 0.0008 -0.0574 0.0180 -0.3641 0.1169
14 N :dyy 0.0019 -0.0054 0.0008 -0.0574 0.0180 0.3641 0.1169
15 N :dzz 0.0029 0.0002 -0.0062 -0.0485 -0.0223 -0.0000 0.1938
16 N :dxx 0.0005 -0.0011 -0.0042 -0.5805 0.1320 0.3641 1.3650
17 N :dyy 0.0005 -0.0011 -0.0042 -0.5805 0.1320 -0.3641 1.3650
18 N :dzz 0.0004 0.0084 -0.0194 -0.5896 0.1354 0.0000 1.0765
19 N :fxxz -0.0003 0.0000 -0.0000 0.0034 0.0257 -0.0002 0.0034
20 N :fyyz -0.0003 0.0000 -0.0000 0.0034 0.0257 0.0002 0.0034
21 N :fzzz -0.0002 -0.0003 0.0004 0.0035 0.0217 0.0000 0.0036
22 N :fxxz -0.0002 0.0008 -0.0017 0.0523 0.4217 -0.0040 0.0737
23 N :fyyz -0.0002 0.0008 -0.0017 0.0523 0.4217 0.0040 0.0737
24 N :fzzz -0.0003 -0.0016 0.0008 0.0577 0.4168 0.0000 0.0641
25 N :g500 -0.0002 0.0005 0.0000 -0.0086 0.0007 0.0343 0.0252
26 N :g500 -0.0003 0.0009 0.0001 -0.0173 0.0013 0.0000 0.0504
27 N :g500 -0.0005 0.0008 0.0000 -0.0174 0.0055 0.0340 0.0408
28 N :g500 -0.0002 0.0005 0.0000 -0.0086 0.0007 -0.0343 0.0252
29 N :g500 -0.0005 0.0008 0.0000 -0.0174 0.0055 -0.0340 0.0408
30 N :g500 -0.0003 0.0007 -0.0006 -0.0100 0.0078 0.0000 0.0186
Orbital 8 9 10 11 12 13
1 N :s -0.0523 -0.0361 -0.0000 -0.0686 0.0000 0.4153
2 N :s -0.4107 -0.2525 -0.0000 0.0700 0.0000 1.0019
3 N :s 0.4598 0.4370 -0.0000 1.2041 -0.0000 -5.0727
4 N :s -1.0861 -1.0642 0.0000 -2.3465 0.0000 7.8588
5 N :s -0.1279 -0.0405 -0.0000 -0.2474 -0.0000 3.0249
6 N :pz -0.2344 0.7198 0.0000 -0.5662 0.0000 -0.2092
7 N :pz -1.3476 2.3231 -0.0000 0.2898 -0.0000 0.1501
8 N :pz 5.8110 -9.0482 0.0000 -0.8676 0.0000 -0.7741
9 N :pz -1.1768 0.6767 0.0000 0.0033 0.0000 0.0480
10 N :dxx -0.0165 -0.0155 0.0213 -0.0161 -0.1845 -0.1742
11 N :dyy -0.0165 -0.0155 -0.0213 -0.0161 0.1845 -0.1742
12 N :dzz 0.0672 0.0717 -0.0000 0.1249 -0.0000 -0.1500
13 N :dxx 0.1525 0.1614 -0.1200 0.4753 1.2880 -0.2764
14 N :dyy 0.1525 0.1614 0.1200 0.4753 -1.2880 -0.2764
15 N :dzz -0.1601 -0.2629 0.0000 -0.6573 0.0000 -0.5310
16 N :dxx -0.0822 0.0358 0.0706 0.0420 -0.2881 -1.4433
17 N :dyy -0.0822 0.0358 -0.0706 0.0420 0.2881 -1.4433
18 N :dzz 0.6712 0.4314 -0.0000 0.5702 -0.0000 -1.3648
19 N :fxxz -0.0357 0.0587 -0.0357 0.0154 -0.0017 0.0105
20 N :fyyz -0.0357 0.0587 0.0357 0.0154 0.0017 0.0105
21 N :fzzz -0.0330 0.0499 -0.0000 0.0099 -0.0000 0.0077
22 N :fxxz -0.6276 1.0358 0.3396 0.1109 0.0123 0.0732
23 N :fyyz -0.6276 1.0358 -0.3396 0.1109 -0.0123 0.0732
24 N :fzzz -0.6144 1.0673 -0.0000 0.2588 -0.0000 0.1756
25 N :g500 -0.0058 -0.0065 0.0099 -0.0104 -0.0890 -0.0572
26 N :g500 -0.0116 -0.0131 0.0000 -0.0208 -0.0000 -0.1144
27 N :g500 0.0152 0.0192 0.0055 0.0340 -0.0861 -0.1023
28 N :g500 -0.0058 -0.0065 -0.0099 -0.0104 0.0890 -0.0572
29 N :g500 0.0152 0.0192 -0.0055 0.0340 0.0861 -0.1023
30 N :g500 0.0202 0.0327 -0.0000 0.0539 -0.0000 -0.0512
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6192 0.3636 -0.1725 -0.7968 0.1492 -0.0000 -0.6959
2 N :px 0.0030 -0.8186 0.0769 -2.3188 -0.3622 0.0000 2.0167
3 N :px -0.0525 3.5707 -0.3483 9.5245 1.5473 -0.0000 -8.8554
4 N :px 0.0525 -1.2059 0.0745 -0.8119 -0.2157 0.0000 0.7947
5 N :dxz -0.0035 -0.0177 -0.1393 0.0089 -0.2204 -0.0000 -0.1077
6 N :dxz -0.0039 0.0788 0.5908 -0.0304 1.4312 -0.0000 0.8110
7 N :dxz -0.0276 -0.0531 -0.6733 0.1124 -0.3783 0.0000 -0.2334
8 N :fxxx 0.0006 -0.0222 0.0009 -0.0565 -0.0193 0.0160 0.0746
9 N :fxyy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 -0.0480 0.0746
10 N :fxzz 0.0007 -0.0212 0.0057 -0.0552 0.0136 0.0000 0.0775
11 N :fxxx 0.0052 -0.3838 0.0376 -1.0648 -0.1282 -0.1493 1.2694
12 N :fxyy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 0.4479 1.2694
13 N :fxzz 0.0094 -0.3860 0.0179 -1.0740 -0.5395 -0.0000 1.2768
14 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 0.0016 -0.0543
15 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 -0.0049 -0.0543
16 N :g500 -0.0010 -0.0085 -0.0566 0.0016 -0.1030 0.0000 -0.0503
Orbital 8 9 10 11
1 N :px -0.1830 0.0757 -0.0000 -4.1812
2 N :px 0.5633 -0.1971 -0.0000 0.6045
3 N :px -2.5091 0.8341 0.0000 5.3574
4 N :px 0.1995 -0.0822 0.0000 0.8434
5 N :dxz 0.2729 0.1342 0.0000 0.1431
6 N :dxz -1.9772 -0.2357 -0.0000 -0.5875
7 N :dxz 0.4869 -0.0107 -0.0000 0.0487
8 N :fxxx 0.0182 -0.0248 -0.0034 0.1450
9 N :fxyy 0.0182 -0.0248 0.0102 0.1450
10 N :fxzz 0.0412 0.0367 -0.0000 0.0907
11 N :fxxx 0.4513 -0.1044 -0.0032 -0.5293
12 N :fxyy 0.4513 -0.1044 0.0095 -0.5293
13 N :fxzz 0.1185 -0.1701 -0.0000 -0.4954
14 N :g500 0.1357 0.1837 -0.1433 0.0677
15 N :g500 0.1357 0.1837 0.4300 0.0677
16 N :g500 0.1179 -0.1762 0.0000 0.0519
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6192 0.3636 -0.1725 -0.7968 0.1492 0.0000 -0.6959
2 N :py 0.0030 -0.8186 0.0769 -2.3188 -0.3622 -0.0000 2.0167
3 N :py -0.0525 3.5707 -0.3483 9.5245 1.5473 0.0000 -8.8554
4 N :py 0.0525 -1.2059 0.0745 -0.8119 -0.2157 -0.0000 0.7947
5 N :dyz -0.0035 -0.0177 -0.1393 0.0089 -0.2204 0.0000 -0.1077
6 N :dyz -0.0039 0.0788 0.5908 -0.0304 1.4312 0.0000 0.8110
7 N :dyz -0.0276 -0.0531 -0.6733 0.1124 -0.3783 -0.0000 -0.2334
8 N :fxxy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 -0.0480 0.0746
9 N :fyyy 0.0006 -0.0222 0.0009 -0.0565 -0.0193 0.0160 0.0746
10 N :fyzz 0.0007 -0.0212 0.0057 -0.0552 0.0136 -0.0000 0.0775
11 N :fxxy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 0.4479 1.2694
12 N :fyyy 0.0052 -0.3838 0.0376 -1.0648 -0.1282 -0.1493 1.2694
13 N :fyzz 0.0094 -0.3860 0.0179 -1.0740 -0.5395 0.0000 1.2768
14 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 -0.0049 -0.0543
15 N :g500 -0.0004 -0.0070 -0.0570 0.0037 -0.1022 0.0016 -0.0543
16 N :g500 -0.0010 -0.0085 -0.0566 0.0016 -0.1030 -0.0000 -0.0503
Orbital 8 9 10 11
1 N :py -0.1830 0.0757 -0.0000 -4.1812
2 N :py 0.5633 -0.1971 0.0000 0.6045
3 N :py -2.5091 0.8341 0.0000 5.3574
4 N :py 0.1995 -0.0822 0.0000 0.8434
5 N :dyz 0.2729 0.1342 0.0000 0.1431
6 N :dyz -1.9772 -0.2357 -0.0000 -0.5875
7 N :dyz 0.4869 -0.0107 0.0000 0.0487
8 N :fxxy 0.0182 -0.0248 0.0102 0.1450
9 N :fyyy 0.0182 -0.0248 -0.0034 0.1450
10 N :fyzz 0.0412 0.0367 0.0000 0.0907
11 N :fxxy 0.4513 -0.1044 0.0095 -0.5293
12 N :fyyy 0.4513 -0.1044 -0.0032 -0.5293
13 N :fyzz 0.1185 -0.1701 -0.0000 -0.4954
14 N :g500 0.1357 0.1837 0.4300 0.0677
15 N :g500 0.1357 0.1837 -0.1433 0.0677
16 N :g500 0.1179 -0.1762 0.0000 0.0519
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1621 0.0426 -0.3689 -0.1945 0.0000 -0.1420 2.4252
2 N :dxy -0.7282 -0.2400 2.5760 0.8307 -0.0000 0.4567 -8.8733
3 N :dxy 0.7281 0.1412 -0.5762 -0.0643 0.0000 -0.0688 0.7014
4 N :fxyz -0.0004 -0.0714 -0.0034 0.0201 -0.0000 0.8204 0.0604
5 N :fxyz -0.0080 0.6792 0.0246 0.0564 0.0000 -0.3367 -0.0237
6 N :g500 0.0687 0.0198 -0.1779 -0.1632 0.2040 -0.0385 0.8847
7 N :g500 0.0687 0.0198 -0.1779 -0.1632 -0.2040 -0.0385 0.8847
8 N :g500 0.0680 0.0110 -0.1721 0.3602 0.0000 -0.0735 0.9251
Orbital 8
1 N :dxy -2.3671
2 N :dxy 14.2135
3 N :dxy -0.7669
6 N :g500 -1.5693
7 N :g500 -1.5693
8 N :g500 -1.5985
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7086 -0.0026 0.0134 0.0663 0.0730 0.0000 -0.1713
2 N :s 0.0041 0.7112 -0.2818 0.2256 0.0865 0.0000 -0.9945
3 N :s 0.0014 0.0150 -0.0935 -0.5118 -0.9584 0.0000 1.3860
4 N :s -0.0050 0.0073 0.0191 -0.2933 -1.5758 -0.0000 -0.7764
5 N :s -0.0027 -0.0234 -0.6620 1.8682 10.8812 0.0000 -1.9893
6 N :pz -0.0086 0.1761 0.6059 -0.5261 0.2082 0.0000 -0.6255
7 N :pz 0.0056 -0.0034 0.1259 0.2649 -0.4246 -0.0000 -0.5287
8 N :pz 0.0021 -0.0103 -0.5758 -1.2122 1.8738 -0.0000 2.1567
9 N :pz 0.0020 -0.0148 1.0223 1.1027 -4.1500 -0.0000 -0.9530
10 N :dxx -0.0006 0.0023 -0.0047 -0.0167 -0.0342 0.0804 0.0391
11 N :dyy -0.0006 0.0023 -0.0047 -0.0167 -0.0342 -0.0804 0.0391
12 N :dzz -0.0009 0.0019 -0.0072 -0.0294 -0.0142 0.0000 0.0733
13 N :dxx 0.0018 -0.0019 -0.0183 -0.0533 -0.0287 -0.3574 0.1547
14 N :dyy 0.0018 -0.0019 -0.0183 -0.0533 -0.0287 0.3574 0.1547
15 N :dzz 0.0029 -0.0061 0.0227 0.0053 -0.1617 0.0000 -0.0183
16 N :dxx 0.0005 0.0043 -0.0414 -0.3631 -1.0274 0.4457 0.7956
17 N :dyy 0.0005 0.0043 -0.0414 -0.3631 -1.0274 -0.4457 0.7956
18 N :dzz 0.0010 0.0011 -0.1180 -0.6364 -0.6366 -0.0000 1.6301
19 N :fxxz -0.0002 0.0001 0.0052 0.0109 -0.0128 -0.0007 -0.0230
20 N :fyyz -0.0002 0.0001 0.0052 0.0109 -0.0128 0.0007 -0.0230
21 N :fzzz -0.0002 0.0001 0.0027 0.0072 -0.0079 -0.0000 -0.0120
22 N :fxxz 0.0001 0.0003 0.0636 0.1294 -0.1838 0.0072 -0.2715
23 N :fyyz 0.0001 0.0003 0.0636 0.1294 -0.1838 -0.0072 -0.2715
24 N :fzzz -0.0000 0.0006 0.0754 0.1643 -0.2424 0.0000 -0.3539
25 N :g500 -0.0002 0.0005 -0.0006 -0.0044 -0.0121 0.0329 0.0111
26 N :g500 -0.0003 0.0010 -0.0013 -0.0087 -0.0241 0.0000 0.0221
27 N :g500 -0.0004 0.0011 -0.0026 -0.0122 -0.0191 0.0332 0.0312
28 N :g500 -0.0002 0.0005 -0.0006 -0.0044 -0.0121 -0.0329 0.0111
29 N :g500 -0.0004 0.0011 -0.0026 -0.0122 -0.0191 -0.0332 0.0312
30 N :g500 -0.0003 0.0006 -0.0031 -0.0103 -0.0001 0.0000 0.0260
Orbital 8 9 10 11 12
1 N :s 0.1630 0.0387 -0.0000 0.1066 -0.3860
2 N :s 0.9916 0.2285 -0.0000 0.2024 -0.9218
3 N :s -1.9805 -1.2059 -0.0000 -0.5839 5.9196
4 N :s 0.2623 0.3521 0.0000 1.0402 -8.0285
5 N :s 11.2229 0.8937 -0.0000 -2.8227 -8.5634
6 N :pz -0.3503 -0.2320 -0.0000 -0.4588 0.0791
7 N :pz -0.4548 -4.3439 0.0000 0.7366 0.0246
8 N :pz 1.8336 17.9304 0.0000 -3.3922 0.0175
9 N :pz -3.5489 -0.0723 0.0000 1.9971 1.8865
10 N :dxx -0.0735 -0.0025 -0.1376 -0.0166 0.1722
11 N :dyy -0.0735 -0.0025 0.1376 -0.0166 0.1722
12 N :dzz -0.0125 -0.0427 -0.0000 -0.0793 0.1413
13 N :dxx -0.0646 -0.1519 1.0144 -0.2738 0.2967
14 N :dyy -0.0646 -0.1519 -1.0144 -0.2738 0.2967
15 N :dzz -0.3371 -0.0286 -0.0000 0.4798 0.7819
16 N :dxx -1.8085 -0.5302 -0.2572 0.1916 2.1714
17 N :dyy -1.8085 -0.5302 0.2572 0.1916 2.1714
18 N :dzz -0.4679 -2.1677 0.0000 -1.0787 1.2549
19 N :fxxz -0.0169 -0.0918 0.0177 0.0519 0.0034
20 N :fyyz -0.0169 -0.0918 -0.0177 0.0519 0.0034
21 N :fzzz -0.0048 -0.0760 0.0000 0.0276 -0.0099
22 N :fxxz -0.2058 -1.6878 -0.2031 0.5915 -0.0018
23 N :fyyz -0.2058 -1.6878 0.2031 0.5915 -0.0018
24 N :fzzz -0.3165 -1.9372 0.0000 0.8393 0.1429
25 N :g500 -0.0255 -0.0051 -0.0648 0.0012 0.0605
26 N :g500 -0.0510 -0.0101 -0.0000 0.0025 0.1210
27 N :g500 -0.0372 -0.0200 -0.0709 -0.0155 0.1178
28 N :g500 -0.0255 -0.0051 0.0648 0.0012 0.0605
29 N :g500 -0.0372 -0.0200 0.0709 -0.0155 0.1178
30 N :g500 0.0007 -0.0052 -0.0000 -0.0410 0.0359
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6779 -0.4026 -0.3689 -0.6469 -0.0000 -0.3544 0.6621
2 N :px 0.0506 0.9166 -0.9293 -2.5766 -0.0000 1.3048 -2.2462
3 N :px -0.2527 -3.9617 3.8854 10.4681 0.0000 -5.7625 9.5788
4 N :px 0.2389 1.8837 -1.1286 -0.9249 -0.0000 0.9623 -0.7550
5 N :dxz 0.0001 -0.0086 0.1349 -0.0678 -0.0000 -0.1790 -0.1086
6 N :dxz 0.0087 0.0572 -0.5899 0.3156 0.0000 1.6077 1.0043
7 N :dxz 0.0115 -0.0387 1.2187 -0.7167 -0.0000 -0.8532 -0.7445
8 N :fxxx 0.0018 0.0233 -0.0238 -0.0583 0.0153 0.0484 -0.0719
9 N :fxyy 0.0018 0.0233 -0.0238 -0.0583 -0.0458 0.0484 -0.0719
10 N :fxzz 0.0013 0.0227 -0.0177 -0.0591 -0.0000 0.0382 -0.0821
11 N :fxxx 0.0277 0.4199 -0.4268 -1.1521 -0.1549 0.7985 -1.3399
12 N :fxyy 0.0277 0.4199 -0.4268 -1.1521 0.4646 0.7985 -1.3399
13 N :fxzz 0.0255 0.4242 -0.4466 -1.1613 -0.0000 0.8547 -1.2106
14 N :g500 -0.0002 -0.0036 0.0483 -0.0259 -0.0013 -0.0760 -0.0442
15 N :g500 -0.0002 -0.0036 0.0483 -0.0259 0.0038 -0.0760 -0.0442
16 N :g500 -0.0002 -0.0051 0.0534 -0.0258 -0.0000 -0.0908 -0.0544
Orbital 8 9 10
1 N :px 0.1218 -0.0000 0.9816
2 N :px 0.7309 -0.0000 -0.1927
3 N :px -2.8189 0.0000 -1.0631
4 N :px -0.1527 -0.0000 -0.3542
5 N :dxz 0.0461 0.0000 0.6149
6 N :dxz -0.1766 -0.0000 -2.2323
7 N :dxz 1.1127 0.0000 0.4599
8 N :fxxx -0.0026 0.0072 0.0162
9 N :fxyy -0.0026 -0.0215 0.0162
10 N :fxzz 0.0656 0.0000 -0.2012
11 N :fxxx 0.4428 0.0012 0.0904
12 N :fxyy 0.4428 -0.0037 0.0904
13 N :fxzz -0.4927 -0.0000 0.0062
14 N :g500 0.0217 -0.1451 0.0746
15 N :g500 0.0217 0.4354 0.0746
16 N :g500 -0.0011 0.0000 0.4231
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6779 -0.4026 -0.3689 -0.6469 -0.0000 -0.3544 0.6621
2 N :py 0.0506 0.9166 -0.9293 -2.5766 0.0000 1.3048 -2.2462
3 N :py -0.2527 -3.9617 3.8854 10.4681 -0.0000 -5.7625 9.5788
4 N :py 0.2389 1.8837 -1.1286 -0.9249 0.0000 0.9623 -0.7550
5 N :dyz 0.0001 -0.0086 0.1349 -0.0678 0.0000 -0.1790 -0.1086
6 N :dyz 0.0087 0.0572 -0.5899 0.3156 -0.0000 1.6077 1.0043
7 N :dyz 0.0115 -0.0387 1.2187 -0.7167 -0.0000 -0.8532 -0.7445
8 N :fxxy 0.0018 0.0233 -0.0238 -0.0583 -0.0458 0.0484 -0.0719
9 N :fyyy 0.0018 0.0233 -0.0238 -0.0583 0.0153 0.0484 -0.0719
10 N :fyzz 0.0013 0.0227 -0.0177 -0.0591 -0.0000 0.0382 -0.0821
11 N :fxxy 0.0277 0.4199 -0.4268 -1.1521 0.4646 0.7985 -1.3399
12 N :fyyy 0.0277 0.4199 -0.4268 -1.1521 -0.1549 0.7985 -1.3399
13 N :fyzz 0.0255 0.4242 -0.4466 -1.1613 0.0000 0.8547 -1.2106
14 N :g500 -0.0002 -0.0036 0.0483 -0.0259 0.0038 -0.0760 -0.0442
15 N :g500 -0.0002 -0.0036 0.0483 -0.0259 -0.0013 -0.0760 -0.0442
16 N :g500 -0.0002 -0.0051 0.0534 -0.0258 0.0000 -0.0908 -0.0544
Orbital 8 9 10
1 N :py 0.1218 -0.0000 0.9816
2 N :py 0.7309 -0.0000 -0.1927
3 N :py -2.8189 0.0000 -1.0631
4 N :py -0.1527 -0.0000 -0.3542
5 N :dyz 0.0461 0.0000 0.6149
6 N :dyz -0.1766 -0.0000 -2.2323
7 N :dyz 1.1127 0.0000 0.4599
8 N :fxxy -0.0026 -0.0215 0.0162
9 N :fyyy -0.0026 0.0072 0.0162
10 N :fyzz 0.0656 0.0000 -0.2012
11 N :fxxy 0.4428 -0.0037 0.0904
12 N :fyyy 0.4428 0.0012 0.0904
13 N :fyzz -0.4927 -0.0000 0.0062
14 N :g500 0.0217 0.4354 0.0746
15 N :g500 0.0217 -0.1451 0.0746
16 N :g500 -0.0011 0.0000 0.4231
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1609 0.2751 -0.1661 0.0000 0.2109 0.6425 1.8502
2 N :dxy -0.7148 -2.0287 1.2404 -0.0000 -0.9292 -2.1034 -5.7230
3 N :dxy 0.8914 0.5145 -0.5479 0.0000 0.1284 0.1199 0.6659
4 N :fxyz -0.0014 -0.0353 -0.0641 -0.0000 -0.1582 -0.7970 0.2718
5 N :fxyz 0.0144 0.4062 0.7499 0.0000 -0.0405 0.4781 -0.1803
6 N :g500 0.0658 0.1297 -0.0786 0.2042 0.0183 0.2269 0.5372
7 N :g500 0.0658 0.1297 -0.0786 -0.2042 0.0183 0.2269 0.5372
8 N :g500 0.0663 0.1419 -0.0633 0.0000 0.5609 0.0796 0.5501
Orbital 8
1 N :dxy -3.0115
2 N :dxy 16.6569
3 N :dxy -1.1101
4 N :fxyz -0.0298
5 N :fxyz 0.0267
6 N :g500 -1.8166
7 N :g500 -1.8166
8 N :g500 -1.7829
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Thu Jan 23 20:06:25 2020
Host name : nazare090.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.3099487305400004
Iter. 1: Coupled cluster CC2 energy : -109.3061042909590412
Iter. 2: Coupled cluster CC2 energy : -109.3495844473727203
Iter. 3: Coupled cluster CC2 energy : -109.3652162539144967
Iter. 4: Coupled cluster CC2 energy : -109.3657276855945213
Iter. 5: Coupled cluster CC2 energy : -109.3658789141191932
Iter. 6: Coupled cluster CC2 energy : -109.3658781458682654
Iter. 7: Coupled cluster CC2 energy : -109.3658947796271548
Iter. 8: Coupled cluster CC2 energy : -109.3658995591309520
Iter. 9: Coupled cluster CC2 energy : -109.3658974496543266
Iter. 10: Coupled cluster CC2 energy : -109.3658979410128893
Iter. 11: Coupled cluster CC2 energy : -109.3658976685866548
Iter. 12: Coupled cluster CC2 energy : -109.3658976748974112
CC2 energy converged to within 0.10D-07 is -109.365897674897
Final 2-norm of the CC vector function: 3.24686352D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5984170733
Total MP2 energy: -109.3099487305
Total CC2 energy: -109.3658976749
+--------------------------------------------+
! 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: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5410320616 14.7222312982
2 0.5957945369 16.2123940528
3 0.6271887495 17.0666740352
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.824865613293198
@@ 1 2 -108.770103138032042
@@ 1 3 -108.738708925381815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4523 %
Double Excitation Contribution : 8.5477 %
||T1||/||T2|| : 3.2709
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 | | 0.930714 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | -0.070159 |
| 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | -0.070159 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.074045 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117275 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.191261
Printed all double excitations greater than 0.058473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7196 %
Double Excitation Contribution : 17.2804 %
||T1||/||T2|| : 2.1879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.875779 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | 0.100441 |
| 5 5 1 1 | 2 1 3 3 | 58 57 | 30879 | -0.087475 |
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.120811 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.190227 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.120811 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.190227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.181901
Printed all double excitations greater than 0.083139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4165 %
Double Excitation Contribution : 24.5835 %
||T1||/||T2|| : 1.7515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.256217 |
| 2 2 | 1 1 | 82 | | 0.551895 |
| 3 3 | 1 1 | 97 | | 0.551895 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.192125 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.325677 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.192125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9245
Printed all single excitations greater than 0.173685
Printed all double excitations greater than 0.099163
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5196987236 14.1417216420
2 0.5556850961 15.1209606506
3 0.6236783056 16.9711499979
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.846198951271987
@@ 1 2 -108.810212578764123
@@ 1 3 -108.742219369269804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6042 %
Double Excitation Contribution (+/-): 1.2236 % / 2.1722 %
||T1||/||T2|| : 5.3337
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 | | 0.899025 |
| 5 5 | 1 2 | 140 | | -0.336336 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.038905 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.042214 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.042214 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.045600 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.045600 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.054938 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.054938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196575
Printed all double excitations greater than 0.036855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4573 %
Double Excitation Contribution (+/-): 1.6549 % / 2.8878 %
||T1||/||T2|| : 4.5840
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 | | 0.354882 |
| 5 5 | 1 2 | 140 | | 0.841019 |
| 5 5 | 2 2 | 141 | | -0.225635 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.056625 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.060348 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.068700 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.056625 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.060348 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.068700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.195404
Printed all double excitations greater than 0.042627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1974 %
Double Excitation Contribution (+/-): 3.5184 % / 1.2842 %
||T1||/||T2|| : 4.4522
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 | | 0.655262 |
| 3 3 | 1 1 | 97 | | 0.655262 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.163904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.195138
Printed all double excitations greater than 0.043830
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4469524906 12.1621959445
2 0.5753221660 15.6553125037
3 0.6291749189 17.1207204528
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.918945184325935
@@ 2 2 -108.790575508890541
@@ 2 3 -108.736722756022075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0567 %
Double Excitation Contribution : 22.9433 %
||T1||/||T2|| : 1.8326
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 | | -0.180493 |
| 6 5 | 1 2 | 97 | | 0.839620 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.114884 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.166566 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.264481 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.218775 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.125345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.175564
Printed all double excitations greater than 0.095798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8648 %
Double Excitation Contribution : 5.1352 %
||T1||/||T2|| : 4.2981
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 | | 0.968203 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.069878 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050560 |
| 5 5 2 1 | 17 18 1 3 | 65 74 | 34931 | -0.047922 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.083176 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.078162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.045322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4414 %
Double Excitation Contribution : 8.5586 %
||T1||/||T2|| : 3.2687
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 | | 0.893734 |
| 6 5 | 1 2 | 97 | | 0.295834 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.083525 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.062643 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.061116 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.094832 |
| 6 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.061303 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.094343 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.091130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191250
Printed all double excitations greater than 0.058510
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3938959474 10.7184539641
2 0.5586995757 15.2029888117
3 0.6178918763 16.8136932452
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.972001727473568
@@ 2 2 -108.807198099221864
@@ 2 3 -108.748005798633045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7567 %
Double Excitation Contribution (+/-): 1.3233 % / 3.9200 %
||T1||/||T2|| : 4.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.956052 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.054366 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.080942 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.078568 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.099800 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.066195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194686
Printed all double excitations greater than 0.045796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3845 %
Double Excitation Contribution (+/-): 0.5164 % / 1.0991 %
||T1||/||T2|| : 7.8038
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 | | 0.968542 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.034311 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.034290 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.036697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1040 %
Double Excitation Contribution (+/-): 1.1463 % / 2.7497 %
||T1||/||T2|| : 4.9667
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 | | 0.927822 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.041062 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.075449 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.052286 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.052906 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.048230 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.046470 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.048734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039476
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4469524906 12.1621959445
2 0.5753221660 15.6553125037
3 0.6291749189 17.1207204528
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.918945184325949
@@ 3 2 -108.790575508890541
@@ 3 3 -108.736722756022132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0567 %
Double Excitation Contribution : 22.9433 %
||T1||/||T2|| : 1.8326
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 | | -0.180493 |
| 7 5 | 1 2 | 97 | | 0.839620 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.114884 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.218775 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.125345 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.264481 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.166566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.175564
Printed all double excitations greater than 0.095798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8648 %
Double Excitation Contribution : 5.1352 %
||T1||/||T2|| : 4.2981
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 | | 0.968203 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050560 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.069878 |
| 5 6 3 2 | 1 2 1 1 | 57 86 | 36291 | -0.047922 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.078162 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.083176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194797
Printed all double excitations greater than 0.045322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4414 %
Double Excitation Contribution : 8.5586 %
||T1||/||T2|| : 3.2687
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 | | 0.893734 |
| 7 5 | 1 2 | 97 | | 0.295834 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.094832 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.061116 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.062643 |
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.083525 |
| 7 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.061303 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091130 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.094343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191250
Printed all double excitations greater than 0.058510
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3938959474 10.7184539641
2 0.5586995757 15.2029888117
3 0.6178918763 16.8136932452
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.972001727473582
@@ 3 2 -108.807198099221850
@@ 3 3 -108.748005798633102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7567 %
Double Excitation Contribution (+/-): 1.3233 % / 3.9200 %
||T1||/||T2|| : 4.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.956052 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.054366 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.099800 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.066195 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.080942 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.078568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194686
Printed all double excitations greater than 0.045796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3845 %
Double Excitation Contribution (+/-): 0.5164 % / 1.0991 %
||T1||/||T2|| : 7.8038
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 | | 0.968542 |
+-----------------------------------------------------------------------------+
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.036697 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.034311 |
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.034290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1040 %
Double Excitation Contribution (+/-): 1.1463 % / 2.7497 %
||T1||/||T2|| : 4.9667
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 | | 0.927822 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.048230 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.052906 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.075449 |
| 3 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.041062 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.048734 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.046470 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.052286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039476
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
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 0.6298452235 17.1389603700
2 0.6376277172 17.3507327949
3 0.8493912695 23.1131121788
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.736052451378569
@@ 4 2 -108.728269957723214
@@ 4 3 -108.516506405401742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4846 %
Double Excitation Contribution : 22.5154 %
||T1||/||T2|| : 1.8551
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 | | 0.611935 |
| 3 2 | 1 1 | 25 | | 0.611945 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.218325 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.187323 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.218323 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.187321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.176051
Printed all double excitations greater than 0.094901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0549 %
Double Excitation Contribution : 20.9451 %
||T1||/||T2|| : 1.9428
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 | | -0.618431 |
| 3 2 | 1 1 | 25 | | 0.618438 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.195303 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.195303 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.195301 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.195301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.177826
Printed all double excitations greater than 0.091532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5654 %
Double Excitation Contribution : 82.4346 %
||T1||/||T2|| : 0.4616
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 | | 0.213628 |
| 2 3 | 2 1 | 41 | | 0.201213 |
| 3 2 | 1 1 | 25 | | 0.213716 |
| 3 2 | 2 1 | 26 | | 0.201297 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.436642 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.465674 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.436447 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.465470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.083822
Printed all double excitations greater than 0.181587
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
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 0.6316190815 17.1872295015
2 0.6369618240 17.3326129206
3 0.8477976839 23.0697485094
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.734278593378960
@@ 4 2 -108.728935850871878
@@ 4 3 -108.518099990981312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2604 %
Double Excitation Contribution (+/-): 0.5806 % / 5.1590 %
||T1||/||T2|| : 4.0525
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 | | 0.675293 |
| 3 2 | 1 1 | 25 | | 0.675255 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.103522 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.086281 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.103528 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.086285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194176
Printed all double excitations greater than 0.047915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1161 %
Double Excitation Contribution (+/-): 0.5967 % / 6.2872 %
||T1||/||T2|| : 3.6779
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 | | -0.671115 |
| 3 2 | 1 1 | 25 | | 0.671219 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.123258 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.088136 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.123240 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.088123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192993
Printed all double excitations greater than 0.052474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.0512 %
Double Excitation Contribution (+/-): 0.1908 % / 57.7580 %
||T1||/||T2|| : 0.8519
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 | | 0.316765 |
| 2 3 | 2 1 | 41 | | 0.323865 |
| 3 2 | 1 1 | 25 | | 0.316806 |
| 3 2 | 2 1 | 26 | | 0.323909 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.392638 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.363668 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.392587 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.363619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.129694
Printed all double excitations greater than 0.152248
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2787369912 7.5848193614
2 0.3449730070 9.3871930350
3 0.4826878089 13.1346034213
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.087160683685184
@@ 5 2 -109.020924667918777
@@ 5 3 -108.883209866002929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6426 %
Double Excitation Contribution : 3.3574 %
||T1||/||T2|| : 5.3651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.690293 |
| 7 3 | 1 1 | 101 | | 0.690293 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.037682 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.037682 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.047342 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.047342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5706 %
Double Excitation Contribution : 4.4294 %
||T1||/||T2|| : 4.6450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.624580 |
| 5 1 | 2 3 | 58 | | -0.215575 |
| 6 2 | 1 1 | 85 | | -0.503494 |
| 7 3 | 1 1 | 101 | | -0.503494 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.053675 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.066606 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.066606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195520
Printed all double excitations greater than 0.042092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0282 %
Double Excitation Contribution : 6.9718 %
||T1||/||T2|| : 3.6529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.213233 |
| 5 1 | 1 3 | 57 | | 0.833026 |
| 6 2 | 1 1 | 85 | | 0.265618 |
| 7 3 | 1 1 | 101 | | 0.265618 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.086484 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.070699 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.108291 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.108291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192902
Printed all double excitations greater than 0.052808
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1584729308 4.3122678066
2 0.2059958817 5.6054330831
3 0.3467977994 9.4368481622
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.207424744107087
@@ 5 2 -109.159901793181049
@@ 5 3 -109.019099875515138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2462 %
Double Excitation Contribution (+/-): 0.2644 % / 0.4894 %
||T1||/||T2|| : 11.4747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.689777 |
| 7 3 | 1 1 | 101 | | 0.689777 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004185 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.008226 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006719 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005002 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005100 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007288 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.005531 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.008226 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007288 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006719 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005002 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005100 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.005531 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004185 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007610 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.009095 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.014085 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007401 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.008212 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004098 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004238 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.016421 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004098 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004238 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004168 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004111 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.013815 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.014085 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.011419 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.007401 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.009090 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008212 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.016421 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.007610 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009095 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.008022 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005832 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003634 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003634 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009176 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004662 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006099 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009176 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006099 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006063 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008258 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006363 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005179 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.007619 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.008153 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.005568 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.005003 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009361 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005769 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006985 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003821 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003593 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003744 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009361 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005769 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009176 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006099 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009176 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004662 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006099 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006063 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009361 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005769 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.007619 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.008153 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.005568 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006363 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.005179 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005003 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006985 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003821 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003593 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003744 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008258 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009361 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005769 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.013815 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.011419 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.009090 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.008022 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005832 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004168 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.003473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2017 %
Double Excitation Contribution (+/-): 0.2009 % / 0.5974 %
||T1||/||T2|| : 11.1478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.695707 |
| 7 3 | 1 1 | 101 | | -0.695707 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003910 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.008520 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.007251 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005134 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005434 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007637 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.005727 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.008520 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.007637 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.007251 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005134 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005434 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.005727 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003910 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.008021 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.009269 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.015660 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013362 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.010018 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.003904 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009599 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006847 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003991 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004888 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.005014 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.017090 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003991 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004888 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.005014 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.013717 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.015660 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008523 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013362 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.008226 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.010018 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.003904 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.017090 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.008021 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.009269 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009599 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006847 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009021 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004918 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006064 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005719 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009114 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006144 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005474 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.007678 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.008650 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.005572 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004823 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009076 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005687 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009021 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004918 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006064 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005719 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007678 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.008650 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | 0.005572 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.006144 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005474 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004823 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009114 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009076 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005687 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005070 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004310 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003716 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.004126 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005089 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.004439 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005070 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004310 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.013717 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003716 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008523 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.008226 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.004126 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005089 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.004439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.003574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4545 %
Double Excitation Contribution (+/-): 0.5099 % / 1.0357 %
||T1||/||T2|| : 7.9814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.931176 |
| 5 1 | 2 3 | 58 | | -0.300627 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043646 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043646 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035798 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024864
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2402123444 6.5365103963
2 0.4254175205 11.5761995994
3 0.6443536089 17.5337536182
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.125685330466212
@@ 6 2 -108.940480154417870
@@ 6 3 -108.721544066021664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4404 %
Double Excitation Contribution : 6.5596 %
||T1||/||T2|| : 3.7742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.953499 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.080419 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.052940 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.107081 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.128498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193329
Printed all double excitations greater than 0.051223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9867 %
Double Excitation Contribution : 3.0133 %
||T1||/||T2|| : 5.6733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.943076 |
| 5 2 | 2 1 | 50 | | -0.252250 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.037823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1363 %
Double Excitation Contribution : 7.8637 %
||T1||/||T2|| : 3.4230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.206835 |
| 5 2 | 2 1 | 50 | | 0.924876 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 28 8 1 3 | 28 38 | 6318 | -0.064786 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.113776 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | -0.067110 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.126448 |
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | -0.067095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.191975
Printed all double excitations greater than 0.056085
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2064480043 5.6177359641
2 0.3828278642 10.4172760983
3 0.6381624232 17.3652828857
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.159449670609732
@@ 6 2 -108.983069810725652
@@ 6 3 -108.727735251709419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1795 %
Double Excitation Contribution (+/-): 0.5670 % / 1.2534 %
||T1||/||T2|| : 7.3438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.974608 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.030698 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.027418 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052248 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.041020 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.041074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198171
Printed all double excitations greater than 0.026985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1502 %
Double Excitation Contribution (+/-): 0.2047 % / 0.6451 %
||T1||/||T2|| : 10.8015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.939596 |
| 5 2 | 2 1 | 50 | | -0.283358 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004831 |
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.015410 |
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004226 |
| 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.003786 |
| 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | -0.006072 |
| 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | -0.011618 |
| 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | 0.007396 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.006223 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.011681 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005707 |
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007517 |
| 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.003861 |
| 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.004679 |
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007770 |
| 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | 0.005020 |
| 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | -0.005439 |
| 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | -0.004216 |
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007770 |
| 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004216 |
| 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.005535 |
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | 0.009615 |
| 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | -0.006629 |
| 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | -0.003822 |
| 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.004069 |
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.004624 |
| 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.003974 |
| 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | 0.005063 |
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007356 |
| 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | 0.003953 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.005506 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.005081 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.007469 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.009197 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.015054 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.015424 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | 0.009968 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.012186 |
| 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | 0.004194 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.010876 |
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.006234 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.007970 |
| 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.005041 |
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.008018 |
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.015124 |
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.010289 |
| 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | 0.004056 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.016715 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.003854 |
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004137 |
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.004156 |
| 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.004064 |
| 1 1 5 2 | 23 22 1 1 | 139 67 | (-) 11359 | -0.003870 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | 0.005056 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.005606 |
| 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | -0.004534 |
| 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | 0.003895 |
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.004373 |
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004163 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010465 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | -0.004357 |
| 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004474 |
| 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | 0.003966 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.005171 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.008022 |
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | -0.007065 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | -0.004912 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | -0.005199 |
| 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | 0.006288 |
| 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | 0.005126 |
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.004798 |
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.004052 |
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | 0.004086 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.012762 |
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.004132 |
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004782 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.004573 |
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.004958 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004366 |
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004427 |
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.006366 |
| 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | 0.003949 |
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.008726 |
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.005031 |
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007396 |
| 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | 0.003822 |
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005178 |
| 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | 0.006636 |
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.009577 |
| 2 1 5 1 | 12 17 1 3 | 96 71 | (-) 27116 | 0.003790 |
| 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | -0.008170 |
| 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | 0.003830 |
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.005242 |
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.005901 |
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.005242 |
| 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | 0.004336 |
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.007455 |
| 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | 0.004278 |
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004782 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004650 |
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.004204 |
| 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004333 |
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.006123 |
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.005020 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.009639 |
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004381 |
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.004223 |
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007329 |
| 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | 0.004079 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.006540 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.003687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1117 %
Double Excitation Contribution (+/-): 0.8331 % / 2.0551 %
||T1||/||T2|| : 5.7985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.275684 |
| 5 2 | 2 1 | 50 | | 0.843996 |
| 6 1 | 1 2 | 17 | | 0.363386 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.047688 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.053452 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.045014 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.046835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033990
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2402123444 6.5365103963
2 0.4254175205 11.5761995994
3 0.6443536089 17.5337536182
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.125685330466226
@@ 7 2 -108.940480154417870
@@ 7 3 -108.721544066021664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4404 %
Double Excitation Contribution : 6.5596 %
||T1||/||T2|| : 3.7742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.953499 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.080419 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.052940 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.128498 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.107081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193329
Printed all double excitations greater than 0.051223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9867 %
Double Excitation Contribution : 3.0133 %
||T1||/||T2|| : 5.6733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.943076 |
| 5 3 | 2 1 | 58 | | -0.252250 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.037823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1363 %
Double Excitation Contribution : 7.8637 %
||T1||/||T2|| : 3.4230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.206835 |
| 5 3 | 2 1 | 58 | | 0.924876 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 8 8 2 3 | 36 38 | 6326 | -0.064786 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.126448 |
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | -0.067095 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.113776 |
| 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | -0.067110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.191975
Printed all double excitations greater than 0.056085
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2064480043 5.6177359641
2 0.3828278642 10.4172760983
3 0.6381624232 17.3652828857
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.159449670609760
@@ 7 2 -108.983069810725638
@@ 7 3 -108.727735251709419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1795 %
Double Excitation Contribution (+/-): 0.5670 % / 1.2534 %
||T1||/||T2|| : 7.3438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.974608 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.030698 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.027418 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.041020 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.041074 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198171
Printed all double excitations greater than 0.026985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1502 %
Double Excitation Contribution (+/-): 0.2047 % / 0.6451 %
||T1||/||T2|| : 10.8015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.939596 |
| 5 3 | 2 1 | 58 | | -0.283358 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004831 |
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.015410 |
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004226 |
| 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.003786 |
| 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | -0.006072 |
| 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | -0.011618 |
| 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | 0.007396 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.006223 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.011681 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005707 |
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007517 |
| 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.003861 |
| 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.004679 |
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007770 |
| 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004216 |
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007770 |
| 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | 0.005020 |
| 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | -0.005439 |
| 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | 0.004216 |
| 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.005535 |
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | 0.009615 |
| 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | -0.006629 |
| 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | -0.003822 |
| 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.004069 |
| 5 1 1 3 | 27 4 2 1 | 55 57 | (-) 9575 | -0.003870 |
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.005606 |
| 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | -0.004534 |
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.006234 |
| 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.005041 |
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.008018 |
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.015124 |
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.010289 |
| 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | 0.004056 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.016715 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.003854 |
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004137 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.007970 |
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.004156 |
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.005081 |
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.009197 |
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.015424 |
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.012186 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.006540 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.010876 |
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.004624 |
| 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.003974 |
| 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | 0.005063 |
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007356 |
| 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | 0.003953 |
| 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | 0.003895 |
| 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | 0.004336 |
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004782 |
| 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004650 |
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.004373 |
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004163 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010465 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.012762 |
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.005242 |
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.004132 |
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004782 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.004573 |
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.004958 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004366 |
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004427 |
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | -0.007065 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | -0.004912 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | -0.005199 |
| 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | 0.006288 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.007455 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.008726 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | -0.004278 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.005031 |
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.006366 |
| 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | 0.003949 |
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007396 |
| 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | 0.003822 |
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005178 |
| 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | 0.006636 |
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.009577 |
| 5 2 3 2 | 8 2 1 1 | 64 83 | (-) 36432 | 0.003790 |
| 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | -0.008170 |
| 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | 0.005126 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.004204 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.004798 |
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.005242 |
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.005901 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | -0.004357 |
| 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004474 |
| 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | 0.003966 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.005171 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.008022 |
| 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | 0.003830 |
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.004052 |
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | 0.004086 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003800 |
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.006123 |
| 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.004064 |
| 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | -0.005056 |
| 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | 0.004079 |
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.005020 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.009639 |
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004381 |
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.004223 |
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007329 |
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.005506 |
| 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004333 |
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.007469 |
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.015054 |
| 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | -0.009968 |
| 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | -0.004194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.003687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1117 %
Double Excitation Contribution (+/-): 0.8331 % / 2.0551 %
||T1||/||T2|| : 5.7985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.275684 |
| 5 3 | 2 1 | 58 | | 0.843996 |
| 7 1 | 1 2 | 17 | | 0.363386 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.046835 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.053452 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.045014 |
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.047688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033990
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2482826299 6.7561140342
2 0.2787371150 7.5848227311
3 0.7504018293 20.4194724884
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.117615045020713
@@ 8 2 -109.087160559850645
@@ 8 3 -108.615495845618483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2031 %
Double Excitation Contribution : 2.7969 %
||T1||/||T2|| : 5.8952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.690965 |
| 7 2 | 1 1 | 25 | | -0.690958 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.035523 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.035524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6426 %
Double Excitation Contribution : 3.3574 %
||T1||/||T2|| : 5.3652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.690292 |
| 7 2 | 1 1 | 25 | | 0.690295 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.036954 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.036955 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.047341 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.047341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4512 %
Double Excitation Contribution : 7.5488 %
||T1||/||T2|| : 3.4996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.671913 |
| 7 2 | 2 1 | 26 | | 0.671875 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.081067 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.093515 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.093525 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.081058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.192303
Printed all double excitations greater than 0.054950
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2059938365 5.6053774285
2 0.2452565281 6.6737696153
3 0.7478732035 20.3506650807
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.159903838447391
@@ 8 2 -109.120641146826813
@@ 8 3 -108.618024471399977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2017 %
Double Excitation Contribution (+/-): 0.2009 % / 0.5974 %
||T1||/||T2|| : 11.1474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.695719 |
| 7 2 | 1 1 | 25 | | 0.695697 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.008522 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.007637 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.005727 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.008520 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.007637 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.005727 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003910 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.007252 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005134 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.005434 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003910 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.007252 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005134 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.005435 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.004442 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005717 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004347 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.014980 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.009969 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.008975 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.017769 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.011414 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.010315 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003720 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.013716 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.017766 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.008523 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.011414 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008227 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.010315 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003719 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.014983 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.009969 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.008975 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005717 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004346 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.004442 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009022 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006065 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004918 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005719 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009115 |
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.006145 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005474 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.007680 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.008650 |
| 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.005573 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.004823 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005089 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009077 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005687 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004918 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009022 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006065 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005719 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009077 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.007678 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.008651 |
| 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.005573 |
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.006145 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005474 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.004823 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005687 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009115 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005089 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005070 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004309 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004125 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003748 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005290 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.003991 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004439 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005070 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004310 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004439 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.013717 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.008523 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.008227 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004125 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005289 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003748 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.003991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.003574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9598 %
Double Excitation Contribution (+/-): 0.2397 % / 0.8005 %
||T1||/||T2|| : 9.7536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.697016 |
| 7 2 | 1 1 | 25 | | 0.697017 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.020782 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.020786 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.023475 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.023475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8666 %
Double Excitation Contribution (+/-): 0.4878 % / 1.6455 %
||T1||/||T2|| : 6.7731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.688200 |
| 7 2 | 2 1 | 26 | | 0.688295 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.036114 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.042286 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.042305 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.036098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029212
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.3658976748974112
Iter. 1: Coupled cluster CCSD energy : -109.0169373646824056
Iter. 2: Coupled cluster CCSD energy : -109.1665852798765997
Iter. 3: Coupled cluster CCSD energy : -109.1721670069545240
Iter. 4: Coupled cluster CCSD energy : -109.1805823835402123
Iter. 5: Coupled cluster CCSD energy : -109.1841588094600723
Iter. 6: Coupled cluster CCSD energy : -109.1853728883592396
Iter. 7: Coupled cluster CCSD energy : -109.1856966019332731
Iter. 8: Coupled cluster CCSD energy : -109.1858413295949504
Iter. 9: Coupled cluster CCSD energy : -109.1858612458671587
Iter. 10: Coupled cluster CCSD energy : -109.1858460958262924
Iter. 11: Coupled cluster CCSD energy : -109.1858571847618009
Iter. 12: Coupled cluster CCSD energy : -109.1858544375305655
Iter. 13: Coupled cluster CCSD energy : -109.1858548313117439
Iter. 14: Coupled cluster CCSD energy : -109.1858549328669312
Iter. 15: Coupled cluster CCSD energy : -109.1858551713938539
Iter. 16: Coupled cluster CCSD energy : -109.1858552945195129
Iter. 17: Coupled cluster CCSD energy : -109.1858553211394138
Iter. 18: Coupled cluster CCSD energy : -109.1858553039405137
Iter. 19: Coupled cluster CCSD energy : -109.1858553127409550
CCSD energy converged to within 0.10D-07 is -109.185855312741
Final 2-norm of the CC vector function: 2.84365015D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5984170733
Total RSTAR energy: -109.3658976749
Total CCSD energy: -109.1858553127
+--------------------------------------------+
! 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: 59609
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 0.2655899714 7.2270707550
2 0.4255583489 11.5800317354
3 0.4962677493 13.5041323970
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.920265341306603
@@ 1 2 -108.760296963852795
@@ 1 3 -108.689587563448370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2289 %
Double Excitation Contribution : 98.7711 %
||T1||/||T2|| : 0.1115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.066033 |
| 2 2 | 2 1 | 83 | | 0.026674 |
| 3 3 | 1 1 | 97 | | -0.066033 |
| 3 3 | 2 1 | 98 | | 0.026674 |
| 5 5 | 1 2 | 140 | | -0.026999 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.393793 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.393793 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.739921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.022171
Printed all double excitations greater than 0.198767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9724 %
Double Excitation Contribution : 98.0276 %
||T1||/||T2|| : 0.1418
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 | | -0.029364 |
| 2 2 | 1 1 | 82 | | -0.085094 |
| 2 2 | 2 1 | 83 | | 0.031383 |
| 3 3 | 1 1 | 97 | | -0.085094 |
| 3 3 | 2 1 | 98 | | 0.031383 |
| 5 5 | 1 2 | 140 | | -0.031290 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.306927 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.221851 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.306927 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.548109 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.260515 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.548109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.028089
Printed all double excitations greater than 0.198018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3950 %
Double Excitation Contribution : 94.6050 %
||T1||/||T2|| : 0.2388
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 | | -0.194556 |
| 5 5 | 1 2 | 140 | | -0.112639 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.561942 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.253829 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.561942 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.253829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9005
Printed all single excitations greater than 0.046454
Printed all double excitations greater than 0.194530
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
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 0.4532318233 12.3330652799
2 0.4730846682 12.8732886700
3 0.5226109468 14.2209672652
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.732623489442972
@@ 1 2 -108.712770644548726
@@ 1 3 -108.663244365959002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3412 %
Double Excitation Contribution (+/-): 65.5637 % / 22.0951 %
||T1||/||T2|| : 0.3752
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 | | 0.136948 |
| 3 3 | 1 1 | 97 | | 0.136948 |
| 5 5 | 1 2 | 140 | | -0.260024 |
| 5 5 | 2 2 | 141 | | 0.085795 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.215988 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.277523 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.215988 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.277523 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.732248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.070260
Printed all double excitations greater than 0.187253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1803 %
Double Excitation Contribution (+/-): 2.0155 % / 82.8041 %
||T1||/||T2|| : 0.4231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.360757 |
| 5 5 | 2 2 | 141 | | 0.106621 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.592720 |
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.205814 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.592720 |
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.205814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.077924
Printed all double excitations greater than 0.184195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0671 %
Double Excitation Contribution (+/-): 0.4342 % / 1.4987 %
||T1||/||T2|| : 7.1229
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 | | 0.926427 |
| 5 5 | 1 2 | 140 | | -0.228671 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.030896 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.030896 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.038347 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.032153 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.032153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027806
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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 0.3615794504 9.8390773486
2 0.4589683277 12.4891635051
3 0.4860944906 13.2273039463
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.824275862293590
@@ 2 2 -108.726886985044871
@@ 2 3 -108.699760822130798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3626 %
Double Excitation Contribution : 76.6374 %
||T1||/||T2|| : 0.5521
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 | | -0.101798 |
| 6 5 | 1 2 | 97 | | 0.461196 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.655122 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.185413 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.493385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.096670
Printed all double excitations greater than 0.175086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4861 %
Double Excitation Contribution : 83.5139 %
||T1||/||T2|| : 0.4443
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 | | -0.100366 |
| 6 5 | 1 2 | 97 | | -0.382327 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.225653 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.740177 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.369958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.081206
Printed all double excitations greater than 0.182772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6588 %
Double Excitation Contribution : 52.3412 %
||T1||/||T2|| : 0.9542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.675993 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.148826 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.360424 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.206409 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.288483 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.273996 |
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.234765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.138071
Printed all double excitations greater than 0.144694
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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 0.3353241468 9.1246341926
2 0.3642262689 9.9111009437
3 0.4108104672 11.1787214606
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.850531165972910
@@ 2 2 -108.821629043792726
@@ 2 3 -108.775044845535277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9679 %
Double Excitation Contribution (+/-): 6.3899 % / 90.6422 %
||T1||/||T2|| : 0.1749
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 | | -0.142074 |
| 2 1 | 2 3 | 32 | | 0.051786 |
| 2 1 | 3 3 | 33 | | 0.044154 |
| 6 5 | 1 2 | 97 | | -0.046941 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.614151 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.241258 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.664543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.034455
Printed all double excitations greater than 0.197010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1283 %
Double Excitation Contribution (+/-): 4.2894 % / 13.5824 %
||T1||/||T2|| : 2.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.890079 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.165839 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.199473 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.263786 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.128856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.181249
Printed all double excitations greater than 0.084550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9194 %
Double Excitation Contribution (+/-): 18.1538 % / 17.9268 %
||T1||/||T2|| : 1.3310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.781926 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.414606 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.307887 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.212588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.159899
Printed all double excitations greater than 0.120134
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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 0.3615794504 9.8390773486
2 0.4589683277 12.4891635051
3 0.4860944906 13.2273039463
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.824275862293575
@@ 3 2 -108.726886985044885
@@ 3 3 -108.699760822130798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3626 %
Double Excitation Contribution : 76.6374 %
||T1||/||T2|| : 0.5521
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 | | -0.101798 |
| 7 5 | 1 2 | 97 | | 0.461196 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.185413 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.655122 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.493385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.096670
Printed all double excitations greater than 0.175086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4861 %
Double Excitation Contribution : 83.5139 %
||T1||/||T2|| : 0.4443
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 | | -0.100366 |
| 7 5 | 1 2 | 97 | | -0.382327 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.225653 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.369958 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.740177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.081206
Printed all double excitations greater than 0.182772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6588 %
Double Excitation Contribution : 52.3412 %
||T1||/||T2|| : 0.9542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.675993 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.148826 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.288483 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.206409 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.360424 |
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.234765 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.273996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.138071
Printed all double excitations greater than 0.144694
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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 0.3353241468 9.1246341926
2 0.3642262689 9.9111009437
3 0.4108104672 11.1787214606
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.850531165972910
@@ 3 2 -108.821629043792711
@@ 3 3 -108.775044845535277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9679 %
Double Excitation Contribution (+/-): 6.3899 % / 90.6422 %
||T1||/||T2|| : 0.1749
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 | | -0.142074 |
| 3 1 | 2 3 | 32 | | 0.051786 |
| 3 1 | 3 3 | 33 | | 0.044154 |
| 7 5 | 1 2 | 97 | | -0.046941 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.614151 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.241258 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.664543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.034455
Printed all double excitations greater than 0.197010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1283 %
Double Excitation Contribution (+/-): 4.2894 % / 13.5824 %
||T1||/||T2|| : 2.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.890079 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.263786 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.165839 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.199473 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.128856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.181249
Printed all double excitations greater than 0.084550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9194 %
Double Excitation Contribution (+/-): 18.1538 % / 17.9268 %
||T1||/||T2|| : 1.3310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.781926 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.307887 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.414606 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.212588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.159899
Printed all double excitations greater than 0.120134
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
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 0.3955430767 10.7632746327
2 0.4051432449 11.0245084975
3 0.4380942573 11.9211511551
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.790312236003771
@@ 4 2 -108.780712067825661
@@ 4 3 -108.747761055456891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5443 %
Double Excitation Contribution : 94.4557 %
||T1||/||T2|| : 0.2423
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 | | -0.152267 |
| 2 3 | 2 1 | 41 | | 0.051822 |
| 3 2 | 1 1 | 25 | | -0.152267 |
| 3 2 | 2 1 | 26 | | 0.051822 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.495095 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.403910 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.495102 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.403904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.047093
Printed all double excitations greater than 0.194377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0119 %
Double Excitation Contribution : 99.9881 %
||T1||/||T2|| : 0.0109
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 | | -0.002994 |
| 2 3 | 5 1 | 44 | | 0.006408 |
| 3 2 | 1 1 | 25 | | -0.002994 |
| 3 2 | 5 1 | 29 | | 0.006415 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.442769 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.535924 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.442419 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.535573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.002183
Printed all double excitations greater than 0.199988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8939 %
Double Excitation Contribution : 94.1061 %
||T1||/||T2|| : 0.2503
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 | | 0.159744 |
| 3 2 | 1 1 | 25 | | -0.159744 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.460968 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.460979 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.460969 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.460980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.048555
Printed all double excitations greater than 0.194017
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
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 0.2648775474 7.2076847097
2 0.3249494491 8.8423243072
3 0.4196340908 11.4188244716
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.920977765385828
@@ 4 2 -108.860905863681438
@@ 4 3 -108.766221221969943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2717 %
Double Excitation Contribution (+/-): 0.0730 % / 99.6553 %
||T1||/||T2|| : 0.0522
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 | | -0.031657 |
| 2 3 | 5 1 | 44 | | 0.011335 |
| 3 2 | 1 1 | 25 | | -0.031657 |
| 3 2 | 5 1 | 29 | | 0.011335 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.488274 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483808 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.488274 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.010424
Printed all double excitations greater than 0.199728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0535 %
Double Excitation Contribution (+/-): 0.1668 % / 98.7797 %
||T1||/||T2|| : 0.1032
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 | | -0.067317 |
| 3 2 | 1 1 | 25 | | 0.067317 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.493995 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.476212 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.493995 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.476212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.020528
Printed all double excitations greater than 0.198944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8919 %
Double Excitation Contribution (+/-): 8.5687 % / 78.5394 %
||T1||/||T2|| : 0.3847
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 | | 0.232676 |
| 2 3 | 2 1 | 41 | | -0.080265 |
| 3 2 | 1 1 | 25 | | -0.232676 |
| 3 2 | 2 1 | 26 | | 0.080265 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.251885 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.388451 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.406796 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.388451 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.406796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9041
Printed all single excitations greater than 0.071811
Printed all double excitations greater than 0.186663
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
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 0.1807172740 4.9175671772
2 0.2840346645 7.7289763847
3 0.5354110410 14.5692755460
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.005138038702071
@@ 5 2 -108.901820648238811
@@ 5 3 -108.650444271774276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8453 %
Double Excitation Contribution : 5.1547 %
||T1||/||T2|| : 4.2895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.682256 |
| 7 3 | 1 1 | 101 | | 0.682256 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.050924 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.076701 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.076701 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.050924 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.059895 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194777
Printed all double excitations greater than 0.045408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1780 %
Double Excitation Contribution : 4.8220 %
||T1||/||T2|| : 4.4428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.653888 |
| 5 1 | 2 3 | 58 | | -0.254149 |
| 6 2 | 1 1 | 85 | | -0.472458 |
| 7 3 | 1 1 | 101 | | -0.472458 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.053399 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.047141 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.047141 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.045492 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.045492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.043918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6862 %
Double Excitation Contribution : 6.3138 %
||T1||/||T2|| : 3.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.207878 |
| 5 1 | 1 3 | 57 | | 0.685295 |
| 5 1 | 2 3 | 58 | | 0.388887 |
| 6 2 | 1 1 | 85 | | 0.322187 |
| 7 3 | 1 1 | 101 | | 0.322187 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.051542 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.065960 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.056285 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.069555 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.069555 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.063564 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.063564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.193583
Printed all double excitations greater than 0.050255
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
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 0.0299662687 0.8154236503
2 0.1015104138 2.7622388717
3 0.2835401519 7.7155200123
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.155889044062661
@@ 5 2 -109.084344898921657
@@ 5 3 -108.902315160842122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4186 %
Double Excitation Contribution (+/-): 0.1688 % / 0.4126 %
||T1||/||T2|| : 13.0768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.690025 |
| 7 3 | 1 1 | 101 | | 0.690025 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004344 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003586 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006143 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005562 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004323 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004278 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006152 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003948 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006143 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006152 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005562 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004323 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004278 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003948 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004344 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003586 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003133 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004587 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003390 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004797 |
| 1 2 5 2 | 5 2 2 1 | 148 83 | (+) 14088 | -0.003213 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006567 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003198 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003390 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004797 |
| 6 3 2 3 | 16 3 1 1 | 100 99 | (+) 16760 | -0.003213 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003198 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003676 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003509 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.008048 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004587 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007834 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005499 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006567 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003133 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006600 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004646 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003180 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003180 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003357 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010380 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005465 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003800 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006547 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010380 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006547 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003758 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004066 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003066 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003521 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003376 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007153 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003545 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003758 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003418 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012005 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003172 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004467 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004145 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004743 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006279 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003775 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003809 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010561 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003131 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006038 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003746 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006637 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003372 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003425 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003325 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010561 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006038 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003746 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003766 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003357 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010380 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006547 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010380 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005465 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003800 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006547 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004066 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003066 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003521 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003376 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007153 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003758 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003545 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003758 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003418 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010561 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006038 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003746 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004743 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006279 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003775 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004467 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004145 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003809 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006637 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003372 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003425 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003325 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003746 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012005 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003172 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010561 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003131 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006038 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003766 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008048 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007834 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005499 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006600 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004646 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003676 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.003050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2865 %
Double Excitation Contribution (+/-): 0.0906 % / 0.6229 %
||T1||/||T2|| : 11.7963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.695645 |
| 7 3 | 1 1 | 101 | | -0.695645 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.019287 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.019287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9560 %
Double Excitation Contribution (+/-): 0.1747 % / 0.8693 %
||T1||/||T2|| : 9.7357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.916466 |
| 5 1 | 2 3 | 58 | | -0.343279 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.029514 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.029514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020436
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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 0.1822589452 4.9595181840
2 0.3325726381 9.0497618319
3 0.5738566556 15.6154339380
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.003596367523798
@@ 6 2 -108.853282674685403
@@ 6 3 -108.611998657104564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6473 %
Double Excitation Contribution : 5.3527 %
||T1||/||T2|| : 4.2050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.962246 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.060229 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.063698 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.111012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194574
Printed all double excitations greater than 0.046272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9399 %
Double Excitation Contribution : 4.0601 %
||T1||/||T2|| : 4.8611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.925794 |
| 5 2 | 2 1 | 50 | | -0.290549 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.041311 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.049564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195898
Printed all double excitations greater than 0.040299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.4732 %
Double Excitation Contribution : 41.5268 %
||T1||/||T2|| : 1.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 50 | | 0.307478 |
| 6 1 | 1 2 | 17 | | 0.675840 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.167344 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.455444 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.293209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.152936
Printed all double excitations greater than 0.128883
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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 0.1383573461 3.7648949034
2 0.2859432392 7.7809113428
3 0.5843745013 15.9016390761
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.047497966624405
@@ 6 2 -108.899912073588524
@@ 6 3 -108.601480811486951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8219 %
Double Excitation Contribution (+/-): 0.1592 % / 1.0189 %
||T1||/||T2|| : 9.1588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.978078 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.037807 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.026319 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.026641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0622 %
Double Excitation Contribution (+/-): 0.1212 % / 0.8166 %
||T1||/||T2|| : 10.2779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.928179 |
| 5 2 | 2 1 | 50 | | -0.315776 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.019745 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.020133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2694 %
Double Excitation Contribution (+/-): 0.2790 % / 11.4516 %
||T1||/||T2|| : 2.7431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.908691 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.128696 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.083648 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.236708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.187904
Printed all double excitations greater than 0.068500
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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 0.1822589452 4.9595181840
2 0.3325726381 9.0497618318
3 0.5738566556 15.6154339380
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.003596367523784
@@ 7 2 -108.853282674685417
@@ 7 3 -108.611998657104564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6473 %
Double Excitation Contribution : 5.3527 %
||T1||/||T2|| : 4.2050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.962246 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.060229 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.111012 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.063698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194574
Printed all double excitations greater than 0.046272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9399 %
Double Excitation Contribution : 4.0601 %
||T1||/||T2|| : 4.8611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.925794 |
| 5 3 | 2 1 | 58 | | -0.290549 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.041311 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.049564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195898
Printed all double excitations greater than 0.040299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.4732 %
Double Excitation Contribution : 41.5268 %
||T1||/||T2|| : 1.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 58 | | 0.307478 |
| 7 1 | 1 2 | 17 | | 0.675840 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.455444 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.167344 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.293209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.152936
Printed all double excitations greater than 0.128883
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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 0.1383573461 3.7648949034
2 0.2859432392 7.7809113428
3 0.5843745013 15.9016390761
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.047497966624391
@@ 7 2 -108.899912073588524
@@ 7 3 -108.601480811486937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8219 %
Double Excitation Contribution (+/-): 0.1592 % / 1.0189 %
||T1||/||T2|| : 9.1588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.978078 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.026319 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.026641 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.037807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0622 %
Double Excitation Contribution (+/-): 0.1212 % / 0.8166 %
||T1||/||T2|| : 10.2779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.928179 |
| 5 3 | 2 1 | 58 | | -0.315776 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.019745 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.020133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199060
Printed all double excitations greater than 0.019368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2694 %
Double Excitation Contribution (+/-): 0.2790 % / 11.4516 %
||T1||/||T2|| : 2.7431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.908691 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.083648 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.128696 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.236708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.187904
Printed all double excitations greater than 0.068500
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
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 0.1572762350 4.2797040563
2 0.1807175566 4.9175748652
3 0.6899612327 18.7748001917
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.028579077790468
@@ 8 2 -109.005137756175628
@@ 8 3 -108.495894080088718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4493 %
Double Excitation Contribution : 3.5507 %
||T1||/||T2|| : 5.2119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.687348 |
| 7 2 | 1 1 | 25 | | -0.687348 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.039132 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.039132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.037686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8453 %
Double Excitation Contribution : 5.1547 %
||T1||/||T2|| : 4.2895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.682256 |
| 7 2 | 1 1 | 25 | | 0.682256 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.059896 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.059896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194777
Printed all double excitations greater than 0.045408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3642 %
Double Excitation Contribution : 15.6358 %
||T1||/||T2|| : 2.3228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.639520 |
| 7 2 | 2 1 | 26 | | 0.639505 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.128535 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.107966 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.107964 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.128537 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.146820 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.087908 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.087910 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.146822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.183700
Printed all double excitations greater than 0.079084
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
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 0.1015102130 2.7622334078
2 0.1414004281 3.8477013773
3 0.6923000560 18.8384428126
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.084345099716359
@@ 8 2 -109.044454884609735
@@ 8 3 -108.493555256732421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2865 %
Double Excitation Contribution (+/-): 0.0906 % / 0.6229 %
||T1||/||T2|| : 11.7963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.695643 |
| 7 2 | 1 1 | 25 | | 0.695643 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.006844 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.006205 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004321 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.006844 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.006205 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004321 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004443 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006319 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004301 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004696 |
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003723 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004443 |
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003723 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006319 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004301 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004696 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005528 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003708 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.009145 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006909 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005412 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.015459 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008681 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008094 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.015459 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008681 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008094 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.009145 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006909 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005412 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005528 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003708 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003407 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010642 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006603 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005561 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003884 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003658 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006737 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003809 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003390 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012371 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003981 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.003513 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.006126 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004150 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003545 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004906 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003444 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010566 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006014 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003786 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003679 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003407 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005561 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003884 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010642 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006603 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003658 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006737 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003809 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003390 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010566 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.003513 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.006126 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003981 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004150 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003444 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003545 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006014 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003786 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012371 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004906 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003679 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005176 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005260 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003595 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011262 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006472 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005506 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005645 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004141 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006939 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004380 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.003462 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003891 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005738 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003470 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003437 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006446 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003432 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005176 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005260 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003595 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006446 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.003462 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005738 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011262 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006472 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005506 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005645 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003470 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003437 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006939 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003891 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003432 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004141 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.003379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8559 %
Double Excitation Contribution (+/-): 0.1056 % / 1.0385 %
||T1||/||T2|| : 9.2955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.695760 |
| 7 2 | 1 1 | 25 | | 0.695760 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.029632 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.029632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7707 %
Double Excitation Contribution (+/-): 0.6429 % / 3.5865 %
||T1||/||T2|| : 4.7586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.678906 |
| 7 2 | 2 1 | 26 | | 0.678924 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.048999 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.073978 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.046671 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.073980 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.048998 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.042674 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.042675 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.046670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195725
Printed all double excitations greater than 0.041131
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.1858553127409550
Iter. 1: Coupled cluster CC3 energy : -109.2699615734176746
Iter. 2: Coupled cluster CC3 energy : -109.2422945118329665
Iter. 3: Coupled cluster CC3 energy : -109.2450373466771367
Iter. 4: Coupled cluster CC3 energy : -109.2467203587876838
Iter. 5: Coupled cluster CC3 energy : -109.2477606989912857
Iter. 6: Coupled cluster CC3 energy : -109.2483665265401669
Iter. 7: Coupled cluster CC3 energy : -109.2486268872138737
Iter. 8: Coupled cluster CC3 energy : -109.2486572660774158
Iter. 9: Coupled cluster CC3 energy : -109.2486667458448011
Iter. 10: Coupled cluster CC3 energy : -109.2486624457921067
Iter. 11: Coupled cluster CC3 energy : -109.2486659203315753
Iter. 12: Coupled cluster CC3 energy : -109.2486670619813935
Iter. 13: Coupled cluster CC3 energy : -109.2486685472088226
Iter. 14: Coupled cluster CC3 energy : -109.2486690868941679
Iter. 15: Coupled cluster CC3 energy : -109.2486692319833850
Iter. 16: Coupled cluster CC3 energy : -109.2486692614190105
Iter. 17: Coupled cluster CC3 energy : -109.2486692619266364
CC3 energy converged to within 0.10D-07 is -109.248669261927
Final 2-norm of the CC vector function: 3.07287248D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5984170733
Total RSTAR energy: -109.1858553127
Total CC3 energy: -109.2486692619
+--------------------------------------------+
! 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: 59609
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= 0.496268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1847325755 5.0268290883
2 0.3371636273 9.1746890030
3 0.3980220045 10.8307296879
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.063936686415090
@@ 1 2 -108.911505634667009
@@ 1 3 -108.850647257448912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8210 %
Double Excitation Contribution : 99.1790 %
||T1||/||T2|| : 0.0910
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 | | -0.019812 |
| 2 2 | 1 1 | 82 | | -0.053724 |
| 2 2 | 2 1 | 83 | | 0.022185 |
| 3 3 | 1 1 | 97 | | -0.053724 |
| 3 3 | 2 1 | 98 | | 0.022185 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.393612 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.209218 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.393612 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.728629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.018121
Printed all double excitations greater than 0.199177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6502 %
Double Excitation Contribution : 99.3498 %
||T1||/||T2|| : 0.0809
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 | | -0.030287 |
| 2 2 | 1 1 | 82 | | -0.046458 |
| 2 2 | 2 1 | 83 | | 0.018854 |
| 3 3 | 1 1 | 97 | | -0.046458 |
| 3 3 | 2 1 | 98 | | 0.018854 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.288010 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.253456 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.288010 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.537973 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.246471 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.537973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.016127
Printed all double excitations greater than 0.199349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5098 %
Double Excitation Contribution : 99.4902 %
||T1||/||T2|| : 0.0716
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 | | -0.043302 |
| 1 1 | 2 3 | 56 | | -0.020725 |
| 5 5 | 1 2 | 140 | | -0.039612 |
| 5 5 | 2 2 | 141 | | 0.017000 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.589765 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.224408 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.589765 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.224408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8947
Printed all single excitations greater than 0.014280
Printed all double excitations greater than 0.199490
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= 0.398022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188572 5.131302
2 0.341787 9.300497
3 0.402856 10.962275
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= 0.402856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188396 5.126516
2 0.341570 9.294603
3 0.402630 10.956123
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= 0.402630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188404 5.126747
2 0.341580 9.294877
3 0.402640 10.956401
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.846028903559059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8464 %
Double Excitation Contribution : 99.1536 %
||T1||/||T2|| : 0.0924
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 | | -0.019356 |
| 2 2 | 1 1 | 82 | | -0.054701 |
| 2 2 | 2 1 | 83 | | 0.022513 |
| 3 3 | 1 1 | 97 | | -0.054701 |
| 3 3 | 2 1 | 98 | | 0.022513 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.393827 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.209021 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.393827 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.728396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.018400
Printed all double excitations greater than 0.199152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6893 %
Double Excitation Contribution : 99.3107 %
||T1||/||T2|| : 0.0833
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 | | -0.030240 |
| 2 2 | 1 1 | 82 | | -0.048207 |
| 2 2 | 2 1 | 83 | | 0.019406 |
| 3 3 | 1 1 | 97 | | -0.048207 |
| 3 3 | 2 1 | 98 | | 0.019406 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.289850 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.252363 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.289850 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.538914 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.245784 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.538914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.016605
Printed all double excitations greater than 0.199310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5704 %
Double Excitation Contribution : 99.4296 %
||T1||/||T2|| : 0.0757
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 | | -0.046342 |
| 1 1 | 2 3 | 56 | | -0.021776 |
| 5 5 | 1 2 | 140 | | -0.043417 |
| 5 5 | 2 2 | 141 | | 0.017919 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.585822 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | 44913 | -0.233889 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.585822 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | 51888 | -0.233889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8948
Printed all single excitations greater than 0.015105
Printed all double excitations greater than 0.199429
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= 0.341580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190645 5.187727
2 0.344251 9.367548
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= 0.344251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190546 5.185022
2 0.344139 9.364496
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= 0.344139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190550 5.185131
2 0.344144 9.364624
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.904525668130205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8621 %
Double Excitation Contribution : 99.1379 %
||T1||/||T2|| : 0.0933
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 | | -0.019102 |
| 2 2 | 1 1 | 82 | | -0.055282 |
| 2 2 | 2 1 | 83 | | 0.022719 |
| 3 3 | 1 1 | 97 | | -0.055282 |
| 3 3 | 2 1 | 98 | | 0.022719 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.393953 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.208899 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.393953 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.728239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.018570
Printed all double excitations greater than 0.199136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7122 %
Double Excitation Contribution : 99.2878 %
||T1||/||T2|| : 0.0847
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 | | -0.030217 |
| 2 2 | 1 1 | 82 | | -0.049194 |
| 2 2 | 2 1 | 83 | | 0.019731 |
| 3 3 | 1 1 | 97 | | -0.049194 |
| 3 3 | 2 1 | 98 | | 0.019731 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.290816 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.251801 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.290816 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.539397 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.245529 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.539397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.016879
Printed all double excitations greater than 0.199286
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195778 5.327398
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195613 5.322909
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195619 5.323053
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.053050655973180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8970 %
Double Excitation Contribution : 99.1030 %
||T1||/||T2|| : 0.0951
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 | | -0.056535 |
| 2 2 | 2 1 | 83 | | 0.023161 |
| 3 3 | 1 1 | 97 | | -0.056535 |
| 3 3 | 2 1 | 98 | | 0.023161 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.394319 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.208630 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.394319 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.727859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.018942
Printed all double excitations greater than 0.199101
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
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= 0.522611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3542247079 9.6389446223
2 0.3708365784 10.0909766137
3 0.4935802071 13.4310006530
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.894444554065842
@@ 1 2 -108.877832683534365
@@ 1 3 -108.755089054858360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4055 %
Double Excitation Contribution (+/-): 63.2769 % / 32.3176 %
||T1||/||T2|| : 0.2147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.194664 |
| 5 5 | 2 2 | 141 | | 0.065532 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.236452 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.301603 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.236452 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.301603 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.699499 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.207875 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.207875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.041979
Printed all double excitations greater than 0.195545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4101 %
Double Excitation Contribution (+/-): 6.6669 % / 88.9230 %
||T1||/||T2|| : 0.2148
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 | | -0.051020 |
| 5 5 | 1 2 | 140 | | -0.182032 |
| 5 5 | 2 2 | 141 | | 0.050322 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.216865 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.610788 |
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.210811 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.610788 |
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.210811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.042001
Printed all double excitations greater than 0.195540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2339 %
Double Excitation Contribution (+/-): 0.6308 % / 2.1353 %
||T1||/||T2|| : 5.9289
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 | | 0.949201 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.050468 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.050468 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.043629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033263
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= 0.493580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355834 9.682725
2 0.372168 10.127195
3 0.494402 13.453367
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= 0.494402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355791 9.681564
2 0.372131 10.126195
3 0.494384 13.452861
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.754285690216889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4826 %
Double Excitation Contribution (+/-): 63.0599 % / 32.4575 %
||T1||/||T2|| : 0.2166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.196178 |
| 5 5 | 2 2 | 141 | | 0.065986 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.235978 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.301116 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.235978 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.301116 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.698349 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.209955 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.209955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.042344
Printed all double excitations greater than 0.195466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4015 %
Double Excitation Contribution (+/-): 6.7488 % / 88.8496 %
||T1||/||T2|| : 0.2146
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 | | -0.051329 |
| 5 5 | 1 2 | 140 | | -0.182011 |
| 5 5 | 2 2 | 141 | | 0.050365 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.218361 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.610336 |
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.210963 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.610336 |
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.210963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.041960
Printed all double excitations greater than 0.195549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2514 %
Double Excitation Contribution (+/-): 0.6251 % / 2.1235 %
||T1||/||T2|| : 5.9483
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 | | 0.948809 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.050173 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.050173 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.043460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.033158
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= 0.372131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362082 9.852764
2 0.377379 10.269011
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= 0.377379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361828 9.845830
2 0.377164 10.263162
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= 0.377164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361838 9.846100
2 0.377173 10.263398
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.871496308432256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8062 %
Double Excitation Contribution (+/-): 62.1429 % / 33.0508 %
||T1||/||T2|| : 0.2247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.202193 |
| 5 5 | 2 2 | 141 | | 0.067819 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.233877 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.298982 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.233877 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.298982 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.693536 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.218603 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.218603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.043846
Printed all double excitations greater than 0.195135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3780 %
Double Excitation Contribution (+/-): 7.0797 % / 88.5423 %
||T1||/||T2|| : 0.2140
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 | | -0.052572 |
| 5 5 | 1 2 | 140 | | -0.182078 |
| 5 5 | 2 2 | 141 | | 0.050558 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.224379 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.608522 |
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | -0.211463 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.608522 |
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | -0.211463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.041847
Printed all double excitations greater than 0.195573
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362580 9.866292
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362546 9.865379
Converged root to diff. 0.000034 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.886123233457667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8362 %
Double Excitation Contribution (+/-): 62.1112 % / 33.0526 %
||T1||/||T2|| : 0.2254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.202676 |
| 5 5 | 2 2 | 141 | | 0.067971 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.233806 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.298909 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.233806 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.298909 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.693369 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.218699 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.218699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.043983
Printed all double excitations greater than 0.195104
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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= 0.486094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2669435800 7.2639043181
2 0.3637982539 9.8994540608
3 0.4297993491 11.6954352223
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.981725681913673
@@ 2 2 -108.884871008061808
@@ 2 3 -108.818869912797837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7874 %
Double Excitation Contribution : 92.2126 %
||T1||/||T2|| : 0.2906
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 | | -0.072872 |
| 6 5 | 1 2 | 97 | | 0.260384 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.700252 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.218958 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.568806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.055812
Printed all double excitations greater than 0.192055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4597 %
Double Excitation Contribution : 98.5403 %
||T1||/||T2|| : 0.1217
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 | | -0.031496 |
| 2 1 | 1 3 | 31 | | 0.043997 |
| 6 5 | 1 2 | 97 | | -0.101670 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.423566 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822837 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.232837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.024163
Printed all double excitations greater than 0.198535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2347 %
Double Excitation Contribution : 83.7653 %
||T1||/||T2|| : 0.4402
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 | | 0.096341 |
| 6 5 | 1 2 | 97 | | 0.380897 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.649206 |
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.486252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9013
Printed all single excitations greater than 0.080585
Printed all double excitations greater than 0.183047
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= 0.429799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269927 7.345085
2 0.366705 9.978557
3 0.431687 11.746794
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= 0.431687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269830 7.342447
2 0.366610 9.975978
3 0.431627 11.745156
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.817042697972155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0132 %
Double Excitation Contribution : 91.9868 %
||T1||/||T2|| : 0.2951
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 | | -0.074145 |
| 6 5 | 1 2 | 97 | | 0.264181 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.699805 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.218183 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.567817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.056615
Printed all double excitations greater than 0.191819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5363 %
Double Excitation Contribution : 98.4637 %
||T1||/||T2|| : 0.1249
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 | | -0.032613 |
| 2 1 | 1 3 | 31 | | 0.044705 |
| 6 5 | 1 2 | 97 | | -0.104622 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.421048 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822882 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.234697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.024790
Printed all double excitations greater than 0.198458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9189 %
Double Excitation Contribution : 83.0811 %
||T1||/||T2|| : 0.4513
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 | | 0.096284 |
| 6 5 | 1 2 | 97 | | 0.389567 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.645889 |
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.482838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9007
Printed all single excitations greater than 0.082265
Printed all double excitations greater than 0.182298
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= 0.366610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273073 7.430707
2 0.369788 10.062454
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= 0.369788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272922 7.426583
2 0.369638 10.058367
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= 0.369638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272930 7.426791
2 0.369645 10.058559
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.879024000289803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2584 %
Double Excitation Contribution : 91.7416 %
||T1||/||T2|| : 0.3000
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 | | -0.075461 |
| 6 5 | 1 2 | 97 | | 0.268252 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.699337 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.217386 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.566691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.057475
Printed all double excitations greater than 0.191564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6206 %
Double Excitation Contribution : 98.3794 %
||T1||/||T2|| : 0.1283
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 | | -0.033949 |
| 2 1 | 1 3 | 31 | | 0.045370 |
| 6 5 | 1 2 | 97 | | -0.107776 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.418355 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822907 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.236723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.025461
Printed all double excitations greater than 0.198373
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277396 7.548322
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277201 7.543023
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277210 7.543267
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.971459310072348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6053 %
Double Excitation Contribution : 91.3947 %
||T1||/||T2|| : 0.3068
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 | | -0.077239 |
| 6 5 | 1 2 | 97 | | 0.273920 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.698707 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.216317 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.565003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.058670
Printed all double excitations greater than 0.191201
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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= 0.410810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2366003747 6.4382237003
2 0.2791961832 7.5973146112
3 0.3427768738 9.3274332126
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.012068887223009
@@ 2 2 -108.969473078720100
@@ 2 3 -108.905892388077675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4986 %
Double Excitation Contribution (+/-): 5.5387 % / 91.9627 %
||T1||/||T2|| : 0.1601
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 | | -0.109190 |
| 2 1 | 2 3 | 32 | | 0.047159 |
| 2 1 | 3 3 | 33 | | 0.039369 |
| 6 5 | 1 2 | 97 | | -0.089036 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.628859 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.223343 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.664319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.031614
Printed all double excitations greater than 0.197486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6293 %
Double Excitation Contribution (+/-): 31.6433 % / 50.7275 %
||T1||/||T2|| : 0.4626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.411840 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.192048 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.549216 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.563110 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.349302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.083974
Printed all double excitations greater than 0.181517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7614 %
Double Excitation Contribution (+/-): 1.0162 % / 94.2224 %
||T1||/||T2|| : 0.2236
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 | | 0.074056 |
| 2 1 | 1 3 | 31 | | 0.078957 |
| 6 5 | 1 2 | 97 | | -0.179900 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.420613 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.799286 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.223421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.043641
Printed all double excitations greater than 0.195181
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= 0.342777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239992 6.530508
2 0.283061 7.702470
3 0.346131 9.418708
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= 0.346131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239829 6.526083
2 0.282878 7.697501
3 0.345971 9.414356
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= 0.345971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239837 6.526294
2 0.282885 7.697703
3 0.345978 9.414546
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.902691054770202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4683 %
Double Excitation Contribution (+/-): 5.5509 % / 91.9808 %
||T1||/||T2|| : 0.1591
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 | | -0.110933 |
| 2 1 | 2 3 | 32 | | 0.047305 |
| 2 1 | 3 3 | 33 | | 0.039610 |
| 6 5 | 1 2 | 97 | | -0.084738 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.628971 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.223639 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.664143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.031422
Printed all double excitations greater than 0.197516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4200 %
Double Excitation Contribution (+/-): 31.2733 % / 50.3067 %
||T1||/||T2|| : 0.4752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.420943 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.193122 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.545962 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.560767 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.346744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.085837
Printed all double excitations greater than 0.180643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5878 %
Double Excitation Contribution (+/-): 1.1093 % / 93.3029 %
||T1||/||T2|| : 0.2433
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 | | 0.077095 |
| 2 1 | 1 3 | 31 | | 0.080084 |
| 6 5 | 1 2 | 97 | | -0.199572 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.418814 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.795377 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.219711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.047277
Printed all double excitations greater than 0.194332
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= 0.282885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242800 6.606934
2 0.286241 7.789011
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= 0.286241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242647 6.602757
2 0.286075 7.784497
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= 0.286075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242654 6.602963
2 0.286082 7.784690
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.962587141999009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4460 %
Double Excitation Contribution (+/-): 5.5596 % / 91.9944 %
||T1||/||T2|| : 0.1583
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 | | -0.112409 |
| 2 1 | 2 3 | 32 | | 0.047442 |
| 2 1 | 3 3 | 33 | | 0.039819 |
| 6 5 | 1 2 | 97 | | -0.081067 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.629074 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.223852 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.031280
Printed all double excitations greater than 0.197539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1603 %
Double Excitation Contribution (+/-): 30.9243 % / 49.9154 %
||T1||/||T2|| : 0.4868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.429293 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.193905 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.542872 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.558566 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.344442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.087545
Printed all double excitations greater than 0.179822
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244603 6.655996
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244517 6.653657
Converged root to diff. 0.000086 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.004151863663637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4349 %
Double Excitation Contribution (+/-): 5.5633 % / 92.0018 %
||T1||/||T2|| : 0.1580
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 | | -0.113386 |
| 2 1 | 2 3 | 32 | | 0.047543 |
| 2 1 | 3 3 | 33 | | 0.039958 |
| 6 5 | 1 2 | 97 | | -0.078753 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.629119 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.223948 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.663849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.031209
Printed all double excitations greater than 0.197550
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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= 0.486094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2669435800 7.2639043181
2 0.3637982539 9.8994540608
3 0.4297993491 11.6954352223
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.981725681913687
@@ 3 2 -108.884871008061779
@@ 3 3 -108.818869912797837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7874 %
Double Excitation Contribution : 92.2126 %
||T1||/||T2|| : 0.2906
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 | | -0.072872 |
| 7 5 | 1 2 | 97 | | 0.260384 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.218958 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.700252 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.568806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.055812
Printed all double excitations greater than 0.192055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4597 %
Double Excitation Contribution : 98.5403 %
||T1||/||T2|| : 0.1217
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 | | -0.031496 |
| 3 1 | 1 3 | 31 | | 0.043997 |
| 7 5 | 1 2 | 97 | | -0.101670 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.423566 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.232837 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.024163
Printed all double excitations greater than 0.198535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2347 %
Double Excitation Contribution : 83.7653 %
||T1||/||T2|| : 0.4402
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 | | 0.096341 |
| 7 5 | 1 2 | 97 | | 0.380897 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.649206 |
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.486252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9013
Printed all single excitations greater than 0.080585
Printed all double excitations greater than 0.183047
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= 0.429799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269927 7.345085
2 0.366705 9.978557
3 0.431687 11.746794
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= 0.431687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269830 7.342447
2 0.366610 9.975978
3 0.431627 11.745156
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.817042697972155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0132 %
Double Excitation Contribution : 91.9868 %
||T1||/||T2|| : 0.2951
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 | | -0.074145 |
| 7 5 | 1 2 | 97 | | 0.264181 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.218183 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.699805 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.567817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.056615
Printed all double excitations greater than 0.191819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5363 %
Double Excitation Contribution : 98.4637 %
||T1||/||T2|| : 0.1249
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 | | -0.032613 |
| 3 1 | 1 3 | 31 | | 0.044705 |
| 7 5 | 1 2 | 97 | | -0.104622 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.421048 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.234697 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.024790
Printed all double excitations greater than 0.198458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9189 %
Double Excitation Contribution : 83.0811 %
||T1||/||T2|| : 0.4513
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 | | 0.096284 |
| 7 5 | 1 2 | 97 | | 0.389567 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.645889 |
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.482838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9007
Printed all single excitations greater than 0.082265
Printed all double excitations greater than 0.182298
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= 0.366610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273073 7.430707
2 0.369788 10.062454
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= 0.369788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272922 7.426583
2 0.369638 10.058367
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= 0.369638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272930 7.426791
2 0.369645 10.058559
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.879024000289789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2584 %
Double Excitation Contribution : 91.7416 %
||T1||/||T2|| : 0.3000
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 | | -0.075461 |
| 7 5 | 1 2 | 97 | | 0.268252 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.217386 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.699337 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.566691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.057475
Printed all double excitations greater than 0.191564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6206 %
Double Excitation Contribution : 98.3794 %
||T1||/||T2|| : 0.1283
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 | | -0.033949 |
| 3 1 | 1 3 | 31 | | 0.045370 |
| 7 5 | 1 2 | 97 | | -0.107776 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.418355 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.236723 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.025461
Printed all double excitations greater than 0.198373
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277396 7.548322
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277201 7.543023
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277210 7.543267
Converged root to diff. -0.000009 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.971459310072348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6053 %
Double Excitation Contribution : 91.3947 %
||T1||/||T2|| : 0.3068
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 | | -0.077239 |
| 7 5 | 1 2 | 97 | | 0.273920 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.216317 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.698707 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.565003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.058670
Printed all double excitations greater than 0.191201
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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= 0.410810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2366003747 6.4382237003
2 0.2791961832 7.5973146112
3 0.3427768738 9.3274332126
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.012068887223023
@@ 3 2 -108.969473078720100
@@ 3 3 -108.905892388077660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4986 %
Double Excitation Contribution (+/-): 5.5387 % / 91.9627 %
||T1||/||T2|| : 0.1601
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 | | -0.109190 |
| 3 1 | 2 3 | 32 | | 0.047159 |
| 3 1 | 3 3 | 33 | | 0.039369 |
| 7 5 | 1 2 | 97 | | -0.089036 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.628859 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.223343 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.664319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.031614
Printed all double excitations greater than 0.197486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6293 %
Double Excitation Contribution (+/-): 31.6433 % / 50.7275 %
||T1||/||T2|| : 0.4626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.411840 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.563110 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.192048 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.549216 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.349302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.083974
Printed all double excitations greater than 0.181517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7614 %
Double Excitation Contribution (+/-): 1.0162 % / 94.2224 %
||T1||/||T2|| : 0.2236
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 | | 0.074056 |
| 3 1 | 1 3 | 31 | | 0.078957 |
| 7 5 | 1 2 | 97 | | -0.179900 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.420613 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.223421 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.799286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.043641
Printed all double excitations greater than 0.195181
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= 0.342777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239992 6.530508
2 0.283061 7.702470
3 0.346131 9.418708
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= 0.346131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239829 6.526083
2 0.282878 7.697501
3 0.345971 9.414356
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= 0.345971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239837 6.526294
2 0.282885 7.697703
3 0.345978 9.414546
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.902691054770187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4683 %
Double Excitation Contribution (+/-): 5.5509 % / 91.9808 %
||T1||/||T2|| : 0.1591
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 | | -0.110933 |
| 3 1 | 2 3 | 32 | | 0.047305 |
| 3 1 | 3 3 | 33 | | 0.039610 |
| 7 5 | 1 2 | 97 | | -0.084738 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.628971 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.223639 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.664143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.031422
Printed all double excitations greater than 0.197516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4200 %
Double Excitation Contribution (+/-): 31.2733 % / 50.3067 %
||T1||/||T2|| : 0.4752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.420943 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.560767 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.193122 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.545962 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.346744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.085837
Printed all double excitations greater than 0.180643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5878 %
Double Excitation Contribution (+/-): 1.1093 % / 93.3029 %
||T1||/||T2|| : 0.2433
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 | | 0.077095 |
| 3 1 | 1 3 | 31 | | 0.080084 |
| 7 5 | 1 2 | 97 | | -0.199572 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.418814 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.219711 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.795377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.047277
Printed all double excitations greater than 0.194332
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= 0.282885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242800 6.606934
2 0.286241 7.789011
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= 0.286241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242647 6.602757
2 0.286075 7.784497
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= 0.286075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242654 6.602963
2 0.286082 7.784690
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.962587141999023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4460 %
Double Excitation Contribution (+/-): 5.5596 % / 91.9944 %
||T1||/||T2|| : 0.1583
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 | | -0.112409 |
| 3 1 | 2 3 | 32 | | 0.047442 |
| 3 1 | 3 3 | 33 | | 0.039819 |
| 7 5 | 1 2 | 97 | | -0.081067 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.629074 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.223852 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.031280
Printed all double excitations greater than 0.197539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1603 %
Double Excitation Contribution (+/-): 30.9243 % / 49.9154 %
||T1||/||T2|| : 0.4868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.429293 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.558566 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.193905 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.542872 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.344442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.087545
Printed all double excitations greater than 0.179822
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244603 6.655996
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244517 6.653657
Converged root to diff. 0.000086 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.004151863663637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4349 %
Double Excitation Contribution (+/-): 5.5633 % / 92.0018 %
||T1||/||T2|| : 0.1580
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 | | -0.113386 |
| 3 1 | 2 3 | 32 | | 0.047543 |
| 3 1 | 3 3 | 33 | | 0.039958 |
| 7 5 | 1 2 | 97 | | -0.078753 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.629119 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.223948 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.663849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.031209
Printed all double excitations greater than 0.197550
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
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= 0.438094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2591799376 7.0526448608
2 0.3142301473 8.5506372686
3 0.3256234349 8.8606643941
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.989489324354977
@@ 4 2 -108.934439114625874
@@ 4 3 -108.923045827054594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0270 %
Double Excitation Contribution : 99.9730 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011051 |
| 2 3 | 11 1 | 50 | | -0.003540 |
| 3 2 | 5 1 | 29 | | -0.011051 |
| 3 2 | 11 1 | 35 | | 0.003540 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490414 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490403 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490404 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.003287
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7568 %
Double Excitation Contribution : 99.2432 %
||T1||/||T2|| : 0.0873
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 | | 0.053091 |
| 2 3 | 2 1 | 41 | | -0.022281 |
| 2 3 | 3 1 | 42 | | -0.017611 |
| 3 2 | 1 1 | 25 | | 0.053091 |
| 3 2 | 2 1 | 26 | | -0.022281 |
| 3 2 | 3 1 | 27 | | -0.017611 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.285280 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.646883 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.646884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.017398
Printed all double excitations greater than 0.199242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4185 %
Double Excitation Contribution : 98.5815 %
||T1||/||T2|| : 0.1200
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 | | -0.075502 |
| 2 3 | 2 1 | 41 | | 0.028453 |
| 3 2 | 1 1 | 25 | | -0.075502 |
| 3 2 | 2 1 | 26 | | 0.028453 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.668719 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.668719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.023820
Printed all double excitations greater than 0.198576
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= 0.325623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262998 7.156538
2 0.319270 8.687776
3 0.329642 8.970029
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= 0.329642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262866 7.152959
2 0.319097 8.683080
3 0.329506 8.966318
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= 0.329506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262871 7.153081
2 0.319103 8.683237
3 0.329511 8.966445
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.919158451804279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0271 %
Double Excitation Contribution : 99.9729 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011073 |
| 2 3 | 11 1 | 50 | | -0.003542 |
| 3 2 | 5 1 | 29 | | -0.011073 |
| 3 2 | 11 1 | 35 | | 0.003542 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490380 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490378 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490378 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.003294
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8819 %
Double Excitation Contribution : 99.1181 %
||T1||/||T2|| : 0.0943
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 | | 0.057837 |
| 2 3 | 2 1 | 41 | | -0.023599 |
| 3 2 | 1 1 | 25 | | 0.057837 |
| 3 2 | 2 1 | 26 | | -0.023599 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.278506 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.647207 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.647207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.018782
Printed all double excitations greater than 0.199116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4479 %
Double Excitation Contribution : 98.5521 %
||T1||/||T2|| : 0.1212
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 | | -0.076534 |
| 2 3 | 2 1 | 41 | | 0.028387 |
| 3 2 | 1 1 | 25 | | -0.076534 |
| 3 2 | 2 1 | 26 | | 0.028387 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.668063 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.668063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.024066
Printed all double excitations greater than 0.198547
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= 0.319103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263209 7.162290
2 0.319543 8.695210
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= 0.319543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263195 7.161901
2 0.319525 8.694708
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.929144608802901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0271 %
Double Excitation Contribution : 99.9729 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011070 |
| 2 3 | 11 1 | 50 | | -0.003542 |
| 3 2 | 5 1 | 29 | | -0.011070 |
| 3 2 | 11 1 | 35 | | 0.003542 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490377 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490376 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490376 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.003293
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8911 %
Double Excitation Contribution : 99.1089 %
||T1||/||T2|| : 0.0948
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 | | 0.058171 |
| 2 3 | 2 1 | 41 | | -0.023695 |
| 3 2 | 1 1 | 25 | | 0.058171 |
| 3 2 | 2 1 | 26 | | -0.023695 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.277768 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.647303 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.647303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.018879
Printed all double excitations greater than 0.199107
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264982 7.210521
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264926 7.209002
Converged root to diff. 0.000056 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.983743292622520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0272 %
Double Excitation Contribution : 99.9728 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011083 |
| 2 3 | 11 1 | 50 | | -0.003543 |
| 3 2 | 5 1 | 29 | | -0.011083 |
| 3 2 | 11 1 | 35 | | 0.003543 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490363 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490361 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490361 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.003296
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
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= 0.419634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1912153392 5.2032340624
2 0.2431778232 6.6172051774
3 0.3425559823 9.3214224485
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.057453922704269
@@ 4 2 -109.005491438764224
@@ 4 3 -108.906113279599822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2613 %
Double Excitation Contribution (+/-): 0.0650 % / 99.6738 %
||T1||/||T2|| : 0.0512
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 | | -0.031446 |
| 2 3 | 5 1 | 44 | | 0.010831 |
| 3 2 | 1 1 | 25 | | -0.031446 |
| 3 2 | 5 1 | 29 | | 0.010831 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.481876 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487888 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.481876 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.010223
Printed all double excitations greater than 0.199739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7836 %
Double Excitation Contribution (+/-): 0.2058 % / 99.0107 %
||T1||/||T2|| : 0.0889
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 | | -0.058137 |
| 3 2 | 1 1 | 25 | | 0.058137 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.461924 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.500787 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.461924 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.500787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.017704
Printed all double excitations greater than 0.199215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6663 %
Double Excitation Contribution (+/-): 9.5388 % / 86.7949 %
||T1||/||T2|| : 0.1951
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 | | 0.118553 |
| 2 3 | 2 1 | 41 | | -0.051097 |
| 3 2 | 1 1 | 25 | | -0.118553 |
| 3 2 | 2 1 | 26 | | 0.051097 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.425788 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.421147 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.339656 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.421147 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.339656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8945
Printed all single excitations greater than 0.038295
Printed all double excitations greater than 0.196299
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= 0.342556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194035 5.279961
2 0.246434 6.705808
3 0.345896 9.412322
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= 0.345896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193916 5.276714
2 0.246298 6.702097
3 0.345758 9.408541
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= 0.345758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193921 5.276849
2 0.246303 6.702251
3 0.345763 9.408685
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.902906430783005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2602 %
Double Excitation Contribution (+/-): 0.0648 % / 99.6749 %
||T1||/||T2|| : 0.0511
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 | | -0.031354 |
| 2 3 | 5 1 | 44 | | 0.010840 |
| 3 2 | 1 1 | 25 | | -0.031354 |
| 3 2 | 5 1 | 29 | | 0.010840 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482004 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487735 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482004 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.010202
Printed all double excitations greater than 0.199740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7851 %
Double Excitation Contribution (+/-): 0.2007 % / 99.0142 %
||T1||/||T2|| : 0.0890
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 | | -0.058159 |
| 3 2 | 1 1 | 25 | | 0.058159 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.463449 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.499711 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.463449 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.499711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.017721
Printed all double excitations greater than 0.199213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9494 %
Double Excitation Contribution (+/-): 9.5699 % / 86.4807 %
||T1||/||T2|| : 0.2028
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 | | 0.123671 |
| 2 3 | 2 1 | 41 | | -0.052178 |
| 3 2 | 1 1 | 25 | | -0.123671 |
| 3 2 | 2 1 | 26 | | 0.052178 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.416643 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.420259 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.343957 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.420259 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.343957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8941
Printed all single excitations greater than 0.039746
Printed all double excitations greater than 0.196011
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= 0.246303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197328 5.369562
2 0.250205 6.808425
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= 0.250205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197198 5.366036
2 0.250058 6.804415
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= 0.250058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197203 5.366169
2 0.250063 6.804565
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.998606082257638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2596 %
Double Excitation Contribution (+/-): 0.0646 % / 99.6758 %
||T1||/||T2|| : 0.0510
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 | | -0.031288 |
| 2 3 | 5 1 | 44 | | 0.010861 |
| 3 2 | 1 1 | 25 | | -0.031288 |
| 3 2 | 5 1 | 29 | | 0.010861 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482266 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487448 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482266 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.010190
Printed all double excitations greater than 0.199740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7881 %
Double Excitation Contribution (+/-): 0.1949 % / 99.0170 %
||T1||/||T2|| : 0.0891
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 | | -0.058232 |
| 3 2 | 1 1 | 25 | | 0.058232 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.465240 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.498417 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.465240 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.498417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.017755
Printed all double excitations greater than 0.199210
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198919 5.412870
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198864 5.411374
Converged root to diff. 0.000055 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.049804915471739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2593 %
Double Excitation Contribution (+/-): 0.0646 % / 99.6760 %
||T1||/||T2|| : 0.0510
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 | | -0.031260 |
| 2 3 | 5 1 | 44 | | 0.010871 |
| 3 2 | 1 1 | 25 | | -0.031260 |
| 3 2 | 5 1 | 29 | | 0.010871 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.482319 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487380 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.482319 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.010185
Printed all double excitations greater than 0.199740
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
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= 0.535411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1299965233 3.5373853411
2 0.1404767335 3.8225663683
3 0.4173771817 11.3574108512
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.118672738639731
@@ 5 2 -109.108192528408395
@@ 5 3 -108.831292080244793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2617 %
Double Excitation Contribution : 3.7383 %
||T1||/||T2|| : 5.0745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.691184 |
| 7 3 | 1 1 | 101 | | 0.691184 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.039034 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.071056 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.039034 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.071056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196226
Printed all double excitations greater than 0.038669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6398 %
Double Excitation Contribution : 3.3602 %
||T1||/||T2|| : 5.3628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.285318 |
| 6 2 | 1 1 | 85 | | -0.649672 |
| 7 3 | 1 1 | 101 | | -0.649672 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060572 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196611
Printed all double excitations greater than 0.036662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4409 %
Double Excitation Contribution : 7.5591 %
||T1||/||T2|| : 3.4970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.895488 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.089405 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.069586 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.067811 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.067811 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.069824 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.069824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9131
Printed all single excitations greater than 0.192292
Printed all double excitations greater than 0.054988
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= 0.417377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139222 3.788415
2 0.169087 4.601087
3 0.428109 11.649448
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= 0.428109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138466 3.767859
2 0.166874 4.540859
3 0.427198 11.624637
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= 0.427198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138528 3.769545
2 0.167065 4.546065
3 0.427275 11.626748
Converged root to diff. -0.000078 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.821394106905331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1651 %
Double Excitation Contribution : 3.8349 %
||T1||/||T2|| : 5.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.690624 |
| 7 3 | 1 1 | 101 | | 0.690624 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.070708 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.070708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196128
Printed all double excitations greater than 0.039166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5531 %
Double Excitation Contribution : 3.4469 %
||T1||/||T2|| : 5.2926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.334049 |
| 6 2 | 1 1 | 85 | | -0.635806 |
| 7 3 | 1 1 | 101 | | -0.635806 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060573 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.196523
Printed all double excitations greater than 0.037132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4594 %
Double Excitation Contribution : 7.5406 %
||T1||/||T2|| : 3.5016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.882358 |
| 6 2 | 1 1 | 85 | | 0.193855 |
| 7 3 | 1 1 | 101 | | 0.193855 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.089168 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.069459 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.068762 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.068762 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.070997 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.070997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.192312
Printed all double excitations greater than 0.054920
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= 0.167065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153453 4.175671
2 0.206671 5.623811
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= 0.206671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151555 4.124024
2 0.202103 5.499490
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= 0.202103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151780 4.130144
2 0.202650 5.514374
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= 0.202650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151754 4.129446
2 0.202593 5.512824
Converged root to diff. 0.000057 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.046076706880285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0012 %
Double Excitation Contribution : 3.9988 %
||T1||/||T2|| : 4.8997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.689671 |
| 7 3 | 1 1 | 101 | | 0.689671 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.069980 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.069980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3317 %
Double Excitation Contribution : 3.6683 %
||T1||/||T2|| : 5.1245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.410130 |
| 5 1 | 2 3 | 58 | | -0.201392 |
| 6 2 | 1 1 | 85 | | -0.609436 |
| 7 3 | 1 1 | 101 | | -0.609436 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.038310 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.038310 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.059673 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.059673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038306
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154158 4.194866
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154050 4.191921
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154055 4.192050
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.094614252286064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9721 %
Double Excitation Contribution : 4.0279 %
||T1||/||T2|| : 4.8813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.689499 |
| 7 3 | 1 1 | 101 | | 0.689499 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.069830 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.069830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195931
Printed all double excitations greater than 0.040139
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
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= 0.283540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0383410899 1.0433141289
2 0.0887716198 2.4155986528
3 0.2742996059 7.4640719653
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.210328172004580
@@ 5 2 -109.159897642146149
@@ 5 3 -108.974369656007582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3387 %
Double Excitation Contribution (+/-): 0.1554 % / 0.5060 %
||T1||/||T2|| : 12.2560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.693218 |
| 7 3 | 1 1 | 101 | | 0.693218 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004305 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003333 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006115 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005660 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004362 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004217 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006308 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003784 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006115 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006308 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005660 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004362 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004217 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003784 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004305 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003333 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004324 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009096 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003283 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004047 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004748 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004019 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003606 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004989 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010850 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003455 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004748 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004019 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003606 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004989 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003455 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004241 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004050 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009096 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005325 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003283 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003272 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004047 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010850 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004324 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006874 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005110 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003479 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011458 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005885 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003972 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006823 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011458 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006823 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004126 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004219 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004079 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003414 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003608 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007595 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004089 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003572 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004126 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003589 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014706 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003764 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004501 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004264 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004308 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006339 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003582 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003880 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011572 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006319 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003859 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006962 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003616 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003515 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003527 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011572 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006319 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003859 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004033 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003479 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011458 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006823 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011458 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005885 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003972 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006823 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004219 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004079 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003414 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003608 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007595 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004126 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004089 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003572 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004126 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003589 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011572 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006319 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003859 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004308 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006339 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003582 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004501 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004264 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003880 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006962 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003616 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003515 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003527 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003859 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014706 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003764 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011572 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006319 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004033 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005325 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003272 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006874 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005110 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004241 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.003253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.4156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3377 %
Double Excitation Contribution (+/-): 0.1064 % / 0.5559 %
||T1||/||T2|| : 12.2471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.698678 |
| 7 3 | 1 1 | 101 | | -0.698678 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003819 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005587 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005777 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003959 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004274 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005677 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003526 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005587 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005677 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005777 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003959 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004274 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003526 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003819 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003753 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007909 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.008656 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005812 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004951 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003335 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009725 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006568 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003643 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003737 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004496 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005255 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004987 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009351 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003573 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004951 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003335 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003643 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004496 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003573 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003737 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005255 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004987 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005585 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007909 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003735 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.008656 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003401 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005812 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009351 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003753 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009725 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006568 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003436 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011383 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005806 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003952 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006772 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003330 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003507 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003759 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006875 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004060 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003280 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003323 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003439 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005469 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014109 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003550 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003763 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005570 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.004095 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003611 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003458 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011343 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006211 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003838 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003527 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003878 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003436 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011383 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005806 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003952 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006772 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003330 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003507 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003759 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006875 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004060 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003280 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003323 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003439 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003527 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005570 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.004095 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003763 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003458 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | -0.003838 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005469 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.014109 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003550 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003611 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011343 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006211 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003878 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005618 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005708 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003734 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.008297 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005697 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005339 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006246 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003636 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005618 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005708 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003734 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005585 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.008297 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003735 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003401 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005697 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005339 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006246 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8337 %
Double Excitation Contribution (+/-): 0.1797 % / 0.9866 %
||T1||/||T2|| : 9.2055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.925282 |
| 5 1 | 2 3 | 58 | | -0.320287 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.030424 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.030424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021599
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038427 1.045640
2 0.089111 2.424839
3 0.274468 7.468661
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= 0.274468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.038425 1.045603
2 0.089105 2.424674
3 0.274465 7.468584
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.974203839970798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3389 %
Double Excitation Contribution (+/-): 0.1553 % / 0.5059 %
||T1||/||T2|| : 12.2579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.693198 |
| 7 3 | 1 1 | 101 | | 0.693198 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004307 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003334 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006120 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005661 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004365 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004218 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006313 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003787 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006120 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006313 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005661 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004365 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004218 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003787 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004307 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003334 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004320 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009086 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003282 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004043 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004738 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004016 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003604 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004989 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010842 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003454 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004738 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004016 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003604 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004989 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003454 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004238 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004047 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009086 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005327 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003282 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003271 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004043 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010842 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004320 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006869 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005106 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003479 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011456 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005885 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003973 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006822 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011456 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006822 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004126 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004221 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004078 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003412 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003608 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007595 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004088 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003570 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004126 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003589 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014705 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003765 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004502 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004265 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004310 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006339 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003581 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003879 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011571 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006319 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003859 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006960 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003615 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003514 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003527 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011571 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006319 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003859 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004033 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003479 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011456 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006822 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011456 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005885 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003973 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006822 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004221 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004078 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003412 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003608 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007595 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004126 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004088 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003570 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004126 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003589 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011571 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006319 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003859 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004310 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006339 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003581 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004502 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004265 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003879 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006960 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003615 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003514 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003527 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003859 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014705 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003765 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011571 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006319 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004033 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005327 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003271 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006869 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005106 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004238 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.003252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3374 %
Double Excitation Contribution (+/-): 0.1063 % / 0.5563 %
||T1||/||T2|| : 12.2439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.698666 |
| 7 3 | 1 1 | 101 | | -0.698666 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003822 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005597 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005782 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003964 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004277 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005685 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003532 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005597 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005685 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005782 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003964 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004277 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003532 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003822 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003748 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007964 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.008697 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005843 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004937 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003329 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009724 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006567 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003642 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003737 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004496 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005253 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004986 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009344 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003572 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004937 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003329 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003642 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004496 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003572 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003737 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005253 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004986 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005576 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007964 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003733 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.008697 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003395 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005843 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009344 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003748 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009724 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006567 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003437 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011382 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005806 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003953 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006772 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003331 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003506 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003760 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006875 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004060 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003280 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003323 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003440 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005450 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014102 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003549 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003767 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005576 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.004096 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003602 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003459 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011344 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006212 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003838 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003528 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003879 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003437 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011382 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005806 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003953 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006772 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003331 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003506 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003760 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006875 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004060 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003280 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003323 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003440 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003528 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005576 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.004096 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003767 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003459 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | -0.003838 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005450 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.014102 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003549 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003602 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011344 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006212 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003879 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005619 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005708 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003734 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.008292 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005697 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005340 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006246 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003636 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005619 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005708 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003734 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005576 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.008292 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003733 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003395 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005697 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005340 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006246 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.003256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8340 %
Double Excitation Contribution (+/-): 0.1797 % / 0.9864 %
||T1||/||T2|| : 9.2067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.925250 |
| 5 1 | 2 3 | 58 | | -0.320348 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.030426 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.030426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021596
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= 0.089105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.039962 1.087419
2 0.095083 2.587350
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= 0.095083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.039923 1.086357
2 0.094920 2.582917
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= 0.094920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.039924 1.086386
2 0.094925 2.583039
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.153744329149106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3438 %
Double Excitation Contribution (+/-): 0.1542 % / 0.5020 %
||T1||/||T2|| : 12.3044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692817 |
| 7 3 | 1 1 | 101 | | 0.692817 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004354 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003364 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006201 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005691 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004394 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004234 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006360 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003827 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006201 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006360 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005691 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004394 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004234 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003827 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004354 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003364 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004268 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008976 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003250 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003987 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004462 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003902 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003587 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004995 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010745 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003422 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004462 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003902 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003587 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004995 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003422 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004192 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004016 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008976 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005364 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003250 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003302 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003987 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010745 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004268 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006764 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005048 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003479 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011408 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005865 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003965 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006813 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011408 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006813 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004126 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004237 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004053 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003372 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003596 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007596 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004053 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003521 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004126 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003591 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014541 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003732 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004486 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004250 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004305 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006328 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003582 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003873 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011528 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006310 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003855 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006931 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003605 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003510 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003522 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011528 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006310 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003855 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004030 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003479 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011408 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006813 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011408 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005865 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003965 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006813 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004237 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004053 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003372 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003596 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007596 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004126 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004053 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003521 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004126 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003591 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011528 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006310 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003855 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004305 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006328 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003582 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004486 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004250 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003873 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006931 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003605 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003510 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003522 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003855 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014541 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003732 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011528 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006310 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004030 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005364 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003302 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006764 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005048 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004192 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.003240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3332 %
Double Excitation Contribution (+/-): 0.1043 % / 0.5625 %
||T1||/||T2|| : 12.2057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.698421 |
| 7 3 | 1 1 | 101 | | -0.698421 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003875 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | 0.003269 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005753 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005850 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004010 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004325 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005776 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003624 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005753 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005776 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005850 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004010 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004325 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003624 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003875 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003269 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003684 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008955 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009336 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006359 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004570 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009744 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006556 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003622 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003754 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004499 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.005236 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004962 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009225 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003544 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004570 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003622 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004499 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003544 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003754 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.005236 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004962 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005274 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008955 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003624 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009336 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003275 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006359 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009225 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003684 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009744 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006556 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003441 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011351 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005806 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003957 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006771 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003333 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003463 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003762 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006884 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004070 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003314 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003454 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.005020 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014069 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003547 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003785 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005638 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.004127 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003371 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003458 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011309 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006207 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003840 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003529 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003883 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003441 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011351 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005806 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003957 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006771 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003333 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003463 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003762 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006884 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004070 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003314 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003454 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003529 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005638 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.004127 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.003785 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003458 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | -0.003840 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005020 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.014069 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003547 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003371 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011309 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006207 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003883 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005611 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005701 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | 0.003735 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.008242 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005689 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005328 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006236 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003633 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005611 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005701 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | -0.003735 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005274 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.008242 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003624 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003275 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005689 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005328 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006236 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003266
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.039924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.040312 1.096956
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.040312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.040310 1.096891
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.208359244178610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3449 %
Double Excitation Contribution (+/-): 0.1539 % / 0.5012 %
||T1||/||T2|| : 12.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692725 |
| 7 3 | 1 1 | 101 | | 0.692725 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004366 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003372 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006223 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005701 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004402 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004238 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006372 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003837 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006223 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006372 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005701 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004402 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004238 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003837 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004366 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003372 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004257 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008952 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.003241 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003975 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004404 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003878 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003580 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004997 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010725 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003415 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004404 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003878 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003580 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004997 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003415 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004182 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004010 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008952 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005369 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.003241 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003310 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003975 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010725 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004257 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006740 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005034 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003479 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011397 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005860 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003963 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006810 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011397 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006810 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004125 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004240 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004047 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003362 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003593 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007596 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004046 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003509 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004125 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003591 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014504 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003725 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004484 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004245 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004305 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006324 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003583 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003872 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011518 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006308 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003854 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006925 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003603 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003509 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003521 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011518 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006308 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003854 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004031 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003479 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011397 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006810 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011397 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005860 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003963 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006810 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004240 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004047 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003362 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003593 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007596 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004125 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004046 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003509 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004125 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003591 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011518 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006308 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003854 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004305 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006324 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003583 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004484 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004245 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003872 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006925 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003603 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003509 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003521 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003854 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014504 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003725 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011518 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006308 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004031 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005369 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003310 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006740 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005034 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004182 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.003238
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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= 0.573857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1515364354 4.1235161647
2 0.2956386765 8.0447376148
3 0.5036417962 13.7047904199
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.097132826555267
@@ 6 2 -108.953030585380091
@@ 6 3 -108.745027465750809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0806 %
Double Excitation Contribution : 4.9194 %
||T1||/||T2|| : 4.3963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.968912 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066108 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.054409 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.099178 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.047812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195019
Printed all double excitations greater than 0.044359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8781 %
Double Excitation Contribution : 4.1219 %
||T1||/||T2|| : 4.8229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.940659 |
| 5 2 | 2 1 | 50 | | -0.245480 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.050533 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.067329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195835
Printed all double excitations greater than 0.040605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2602 %
Double Excitation Contribution : 64.7398 %
||T1||/||T2|| : 0.7380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.564368 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.243103 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.597086 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.384078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.118761
Printed all double excitations greater than 0.160922
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= 0.503642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155332 4.226807
2 0.299561 8.151463
3 0.507782 13.817463
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= 0.507782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155126 4.221193
2 0.299346 8.145622
3 0.507551 13.811155
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= 0.507551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155137 4.221494
2 0.299358 8.145937
3 0.507566 13.811561
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.741103703361375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9880 %
Double Excitation Contribution : 5.0120 %
||T1||/||T2|| : 4.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.968290 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066267 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.056050 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.101544 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.048414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194924
Printed all double excitations greater than 0.044775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8776 %
Double Excitation Contribution : 4.1224 %
||T1||/||T2|| : 4.8226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.940009 |
| 5 2 | 2 1 | 50 | | -0.247502 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.050227 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.066858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.1375 %
Double Excitation Contribution : 63.8625 %
||T1||/||T2|| : 0.7522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.570876 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.238571 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.592192 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.383631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.120229
Printed all double excitations greater than 0.159828
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= 0.299358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163779 4.456647
2 0.308602 8.397476
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= 0.308602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163458 4.447924
2 0.308252 8.387954
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= 0.308252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163470 4.448239
2 0.308264 8.388299
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.940404925694224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7919 %
Double Excitation Contribution : 5.2081 %
||T1||/||T2|| : 4.2663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.966915 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066467 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.059336 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.106476 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194722
Printed all double excitations greater than 0.045642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8766 %
Double Excitation Contribution : 4.1234 %
||T1||/||T2|| : 4.8220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.938461 |
| 5 2 | 2 1 | 50 | | -0.252223 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.049441 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.065613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195833
Printed all double excitations greater than 0.040612
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167995 4.571368
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167868 4.567914
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167871 4.568007
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.080798083564915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7042 %
Double Excitation Contribution : 5.2958 %
||T1||/||T2|| : 4.2288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.966249 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066453 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.060760 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.108687 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.050396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046025
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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= 0.584375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1140303511 3.1029236953
2 0.2580963695 7.0231594738
3 0.5083720621 13.8335075028
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.134638910831157
@@ 6 2 -108.990572892420360
@@ 6 3 -108.740297199850119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8295 %
Double Excitation Contribution (+/-): 0.2059 % / 0.9646 %
||T1||/||T2|| : 9.1886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.983583 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024774 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.035673 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.022808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0121 %
Double Excitation Contribution (+/-): 0.1332 % / 0.8548 %
||T1||/||T2|| : 10.0111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.944143 |
| 5 2 | 2 1 | 50 | | -0.274836 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024981 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.024326 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.023060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2685 %
Double Excitation Contribution (+/-): 10.0279 % / 70.7035 %
||T1||/||T2|| : 0.4885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.144528 |
| 5 2 | 2 1 | 50 | | 0.097817 |
| 6 1 | 1 2 | 17 | | 0.382618 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.580993 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.281554 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.537019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.087792
Printed all double excitations greater than 0.179701
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= 0.508372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117679 3.202211
2 0.261712 7.121542
3 0.513650 13.977139
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= 0.513650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117447 3.195904
2 0.261478 7.115178
3 0.513304 13.967716
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= 0.513304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117462 3.196310
2 0.261493 7.115578
3 0.513327 13.968335
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.735342382003239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8195 %
Double Excitation Contribution (+/-): 0.2034 % / 0.9771 %
||T1||/||T2|| : 9.1493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.983320 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024491 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.036373 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0147 %
Double Excitation Contribution (+/-): 0.1321 % / 0.8532 %
||T1||/||T2|| : 10.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.943426 |
| 5 2 | 2 1 | 50 | | -0.277058 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024792 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.024219 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.022890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9535 %
Double Excitation Contribution (+/-): 9.3906 % / 68.6559 %
||T1||/||T2|| : 0.5304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.146144 |
| 5 2 | 2 1 | 50 | | 0.102740 |
| 6 1 | 1 2 | 17 | | 0.414684 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.564452 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.272499 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.537918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.093709
Printed all double excitations greater than 0.176688
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= 0.261493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126369 3.438673
2 0.270653 7.364854
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= 0.270653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126107 3.431545
2 0.270381 7.357449
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= 0.270381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126115 3.431750
2 0.270389 7.357661
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.978280202161272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7990 %
Double Excitation Contribution (+/-): 0.1966 % / 1.0043 %
||T1||/||T2|| : 9.0700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.982637 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023721 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.037871 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0228 %
Double Excitation Contribution (+/-): 0.1294 % / 0.8479 %
||T1||/||T2|| : 10.0663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.941502 |
| 5 2 | 2 1 | 50 | | -0.282775 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024238 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.023867 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.022390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019771
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129834 3.532976
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129751 3.530708
Converged root to diff. 0.000083 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.118918127503761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7935 %
Double Excitation Contribution (+/-): 0.1936 % / 1.0129 %
||T1||/||T2|| : 9.0491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.982345 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023381 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.038342 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.024188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021968
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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= 0.573857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1515364354 4.1235161647
2 0.2956386765 8.0447376148
3 0.5036417962 13.7047904199
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.097132826555281
@@ 7 2 -108.953030585380091
@@ 7 3 -108.745027465750809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0806 %
Double Excitation Contribution : 4.9194 %
||T1||/||T2|| : 4.3963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.968912 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066108 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.099178 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.054409 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195019
Printed all double excitations greater than 0.044359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8781 %
Double Excitation Contribution : 4.1219 %
||T1||/||T2|| : 4.8229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.940659 |
| 5 3 | 2 1 | 58 | | -0.245480 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.050533 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.067329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195835
Printed all double excitations greater than 0.040605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.2602 %
Double Excitation Contribution : 64.7398 %
||T1||/||T2|| : 0.7380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.564368 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.597086 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.243103 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.384078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.118761
Printed all double excitations greater than 0.160922
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= 0.503642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155332 4.226807
2 0.299561 8.151463
3 0.507782 13.817463
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= 0.507782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155126 4.221193
2 0.299346 8.145622
3 0.507551 13.811155
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= 0.507551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155137 4.221494
2 0.299358 8.145937
3 0.507566 13.811561
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.741103703361389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9880 %
Double Excitation Contribution : 5.0120 %
||T1||/||T2|| : 4.3534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.968290 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066267 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.101544 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.056050 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194924
Printed all double excitations greater than 0.044775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8776 %
Double Excitation Contribution : 4.1224 %
||T1||/||T2|| : 4.8226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.940009 |
| 5 3 | 2 1 | 58 | | -0.247502 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.050227 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.066858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.1375 %
Double Excitation Contribution : 63.8625 %
||T1||/||T2|| : 0.7522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.570876 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.592192 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.238571 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.383631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.120229
Printed all double excitations greater than 0.159828
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= 0.299358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163779 4.456647
2 0.308602 8.397476
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= 0.308602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163458 4.447924
2 0.308252 8.387954
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= 0.308252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163470 4.448239
2 0.308264 8.388299
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.940404925694224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7919 %
Double Excitation Contribution : 5.2081 %
||T1||/||T2|| : 4.2663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.966915 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066467 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.106476 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.059336 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194722
Printed all double excitations greater than 0.045642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8766 %
Double Excitation Contribution : 4.1234 %
||T1||/||T2|| : 4.8220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.938461 |
| 5 3 | 2 1 | 58 | | -0.252223 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.049441 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.065613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195833
Printed all double excitations greater than 0.040612
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167995 4.571368
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167868 4.567914
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167871 4.568007
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.080798083564929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7042 %
Double Excitation Contribution : 5.2958 %
||T1||/||T2|| : 4.2288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.966249 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066453 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.108687 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.060760 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.050396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046025
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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= 0.584375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1140303511 3.1029236953
2 0.2580963695 7.0231594738
3 0.5083720621 13.8335075028
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.134638910831171
@@ 7 2 -108.990572892420346
@@ 7 3 -108.740297199850119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8295 %
Double Excitation Contribution (+/-): 0.2059 % / 0.9646 %
||T1||/||T2|| : 9.1886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.983583 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024774 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.022808 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.035673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0121 %
Double Excitation Contribution (+/-): 0.1332 % / 0.8548 %
||T1||/||T2|| : 10.0111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.944143 |
| 5 3 | 2 1 | 58 | | -0.274836 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024981 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.024326 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.023060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2685 %
Double Excitation Contribution (+/-): 10.0279 % / 70.7035 %
||T1||/||T2|| : 0.4885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.144528 |
| 5 3 | 2 1 | 58 | | 0.097817 |
| 7 1 | 1 2 | 17 | | 0.382618 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.580993 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.281554 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.537019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.087792
Printed all double excitations greater than 0.179701
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= 0.508372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117679 3.202211
2 0.261712 7.121542
3 0.513650 13.977139
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= 0.513650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117447 3.195904
2 0.261478 7.115178
3 0.513304 13.967716
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= 0.513304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117462 3.196310
2 0.261493 7.115578
3 0.513327 13.968335
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.735342382003239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8195 %
Double Excitation Contribution (+/-): 0.2034 % / 0.9771 %
||T1||/||T2|| : 9.1493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.983320 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024491 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023162 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.036373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0147 %
Double Excitation Contribution (+/-): 0.1321 % / 0.8532 %
||T1||/||T2|| : 10.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.943426 |
| 5 3 | 2 1 | 58 | | -0.277058 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024792 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.024219 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.022890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9535 %
Double Excitation Contribution (+/-): 9.3906 % / 68.6559 %
||T1||/||T2|| : 0.5304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.146144 |
| 5 3 | 2 1 | 58 | | 0.102740 |
| 7 1 | 1 2 | 17 | | 0.414684 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.564452 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.272499 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.537918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.093709
Printed all double excitations greater than 0.176688
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= 0.261493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126369 3.438673
2 0.270653 7.364854
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= 0.270653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126107 3.431545
2 0.270381 7.357449
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= 0.270381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126115 3.431750
2 0.270389 7.357661
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.978280202161258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7990 %
Double Excitation Contribution (+/-): 0.1966 % / 1.0043 %
||T1||/||T2|| : 9.0700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.982637 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023721 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023933 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.037871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0228 %
Double Excitation Contribution (+/-): 0.1294 % / 0.8479 %
||T1||/||T2|| : 10.0663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.941502 |
| 5 3 | 2 1 | 58 | | -0.282775 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.024238 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.023867 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.022390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019771
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129834 3.532976
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129751 3.530708
Converged root to diff. 0.000083 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.118918127503775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7935 %
Double Excitation Contribution (+/-): 0.1936 % / 1.0129 %
||T1||/||T2|| : 9.0491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.982345 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023381 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.024188 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.038342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021968
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
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= 0.689961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0898963936 2.4462053066
2 0.1137355340 3.0949013130
3 0.6401548439 17.4194994111
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.158772868281090
@@ 8 2 -109.134933727965148
@@ 8 3 -108.608514418030325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7322 %
Double Excitation Contribution : 2.2678 %
||T1||/||T2|| : 6.5647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.696011 |
| 7 2 | 1 1 | 25 | | -0.696011 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.008324 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.008324 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006402 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008568 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006245 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006691 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006402 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008568 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006245 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006691 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010261 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006898 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009179 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006841 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011073 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007170 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006331 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014852 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007052 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010939 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011491 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.011251 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.007926 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010939 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012044 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007208 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011073 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007170 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006331 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011491 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.011251 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.007926 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010939 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014852 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007052 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010939 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012044 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007208 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009179 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006841 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010261 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006898 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006732 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021668 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013113 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021668 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013113 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006619 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007617 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006161 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006571 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013288 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006819 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006031 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006819 |
| 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | -0.006031 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007487 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007487 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022294 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022294 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012345 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.007473 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012345 |
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.007473 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007397 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006400 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006732 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021668 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013113 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021668 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013113 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006819 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006031 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006619 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007617 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006161 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006571 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013288 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006819 |
| 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | -0.006031 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022294 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007487 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007487 |
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.007473 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012345 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.007473 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022294 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012345 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007397 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006400 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011073 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007170 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010939 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013202 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008616 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014284 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008572 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | -0.006331 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008673 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.017148 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008593 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012044 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007208 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007145 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006567 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.007201 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010939 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007111 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006337 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007047 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006552 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011073 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007170 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.007201 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010939 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | -0.006331 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.017148 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008593 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012044 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010939 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007208 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007145 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014284 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008673 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007111 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006567 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006337 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013202 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008616 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008572 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007047 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.006024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4227 %
Double Excitation Contribution : 3.5773 %
||T1||/||T2|| : 5.1917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.692129 |
| 7 2 | 1 1 | 25 | | 0.692129 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.038759 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.071511 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.038759 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.071511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2061 %
Double Excitation Contribution : 24.7939 %
||T1||/||T2|| : 1.7416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.607642 |
| 7 2 | 2 1 | 26 | | 0.607639 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.160326 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.126263 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.126263 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.160326 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.197411 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.105407 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.105408 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.197412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.173443
Printed all double excitations greater than 0.099587
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= 0.640155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096310 2.620727
2 0.119646 3.255741
3 0.642639 17.487094
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= 0.642639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096014 2.612684
2 0.119369 3.248197
3 0.642520 17.483848
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= 0.642520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096025 2.612969
2 0.119382 3.248548
3 0.642525 17.483992
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.606144361513159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6962 %
Double Excitation Contribution : 2.3038 %
||T1||/||T2|| : 6.5120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.695750 |
| 7 2 | 1 1 | 25 | | -0.695750 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.008515 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.008515 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006442 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008670 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006321 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006782 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006442 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008670 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006321 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006782 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010454 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006960 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009307 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006893 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011096 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007180 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006344 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.016458 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.006834 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007827 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010894 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.012767 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.012175 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008613 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010894 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012067 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007213 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011096 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007180 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006344 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.012767 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.012175 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008613 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010894 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.016458 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.006834 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007827 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010894 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012067 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007213 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009307 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006893 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010454 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006960 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006744 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021708 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013133 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021708 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013133 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006636 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007567 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006098 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006580 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013327 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006850 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006850 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007593 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007593 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022328 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022328 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012361 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.007488 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012361 |
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.007488 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007412 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006421 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006744 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021708 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013133 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021708 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013133 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006850 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006636 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007567 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006098 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006580 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013327 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006850 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022328 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007593 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007593 |
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.007488 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012361 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.007488 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022328 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012361 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007412 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006421 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011096 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007180 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010894 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013270 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008618 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014416 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008595 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | -0.006344 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008685 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.016517 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008335 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012067 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007213 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007125 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006596 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.008138 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010894 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007118 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006335 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007091 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006552 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011096 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007180 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.008138 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010894 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | -0.006344 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.016517 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008335 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012067 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010894 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007213 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007125 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014416 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008685 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007118 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006596 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006335 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013270 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008618 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008595 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007091 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.006071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3710 %
Double Excitation Contribution : 3.6290 %
||T1||/||T2|| : 5.1532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.691822 |
| 7 2 | 1 1 | 25 | | 0.691822 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.038875 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.071385 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.038875 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.071385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4220 %
Double Excitation Contribution : 24.5780 %
||T1||/||T2|| : 1.7518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.608380 |
| 7 2 | 2 1 | 26 | | 0.608379 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.160683 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.125731 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.125731 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.160684 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.196484 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.103980 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.103980 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.196484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.173692
Printed all double excitations greater than 0.099152
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= 0.119382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134462 3.658898
2 0.155600 4.234091
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= 0.155600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132776 3.613012
2 0.153982 4.190064
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= 0.153982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132850 3.615021
2 0.154053 4.191993
Converged root to diff. -0.000071 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.094616350565730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3765 %
Double Excitation Contribution : 2.6235 %
||T1||/||T2|| : 6.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.693677 |
| 7 2 | 1 1 | 25 | | -0.693677 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.007716 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009679 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.007716 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009679 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006764 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009368 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006832 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.007360 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006764 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009368 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006832 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.007360 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011578 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007329 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010021 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007192 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011178 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007216 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025691 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012559 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012251 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010663 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020044 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017308 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012510 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010663 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012146 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007221 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011178 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007216 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020044 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017308 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012510 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010663 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025691 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012559 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012251 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010663 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012146 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007221 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010021 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007192 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011578 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007329 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006813 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021849 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013225 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021849 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013225 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006730 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007198 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006584 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013519 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006999 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006999 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008172 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008172 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022444 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022444 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012434 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.007567 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012434 |
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.007567 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007482 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006525 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006813 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021849 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013225 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021849 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013225 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006999 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006730 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007198 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006584 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013519 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006999 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022444 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008172 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008172 |
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.007567 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012434 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.007567 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022444 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012434 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007482 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006525 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011178 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007216 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.009486 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008695 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010663 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013522 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008570 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015079 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008710 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008707 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.012496 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006616 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012146 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007221 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006956 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006684 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.013444 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010663 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007101 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007279 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006501 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011178 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007216 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.013444 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010663 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.012496 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006616 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012146 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.009486 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008695 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010663 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007221 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006956 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015079 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008707 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007101 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006684 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013522 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008570 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008710 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007279 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.006479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9727 %
Double Excitation Contribution : 4.0273 %
||T1||/||T2|| : 4.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.689504 |
| 7 2 | 1 1 | 25 | | 0.689504 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.069836 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.069836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195931
Printed all double excitations greater than 0.040136
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133845 3.642113
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133801 3.640915
Converged root to diff. 0.000044 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.114868100739912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3651 %
Double Excitation Contribution : 2.6349 %
||T1||/||T2|| : 6.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.693605 |
| 7 2 | 1 1 | 25 | | -0.693605 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.007769 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009711 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.007769 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009711 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006774 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009390 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006846 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.007377 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006774 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009390 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006846 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.007377 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011605 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007339 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010039 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007199 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011179 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007216 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025935 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012714 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012373 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010658 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020240 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017446 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012618 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010658 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012147 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007221 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011179 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007216 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020240 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017446 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012618 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010658 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025935 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012714 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012373 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010658 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012147 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007221 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010039 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007199 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011605 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007339 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006815 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021850 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013227 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021850 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013227 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006732 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007187 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006583 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013523 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.007003 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.007003 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008186 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008186 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022444 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022444 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012435 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.007569 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012435 |
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.007569 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007486 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006526 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006815 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021850 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013227 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021850 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013227 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.007003 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006732 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007187 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006583 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013523 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.007003 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022444 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008186 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008186 |
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.007569 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012435 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.007569 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022444 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012435 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007486 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006526 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011179 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007216 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.009759 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008861 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010658 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013526 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008567 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015092 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008713 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008706 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.012377 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006562 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012147 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007221 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006950 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006685 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.013593 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010658 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007098 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007281 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006498 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011179 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007216 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.013593 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010658 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.012377 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006562 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012147 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.009759 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008861 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010658 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007221 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006950 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015092 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008706 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007098 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006685 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013526 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008567 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008713 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007281 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.006493
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
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= 0.692300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0653765965 1.7789876850
2 0.0952624001 2.5922217691
3 0.6009148614 16.3517251706
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.183292665452328
@@ 8 2 -109.153406861855089
@@ 8 3 -108.647754400540776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3534 %
Double Excitation Contribution (+/-): 0.1151 % / 0.5315 %
||T1||/||T2|| : 12.3960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.699542 |
| 7 2 | 1 1 | 25 | | 0.699542 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004947 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005269 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004947 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005269 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003648 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005505 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003769 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004082 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003648 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005505 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003769 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004082 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005493 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003741 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.010765 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005384 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005321 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006716 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.010765 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004145 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005384 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003816 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005321 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005493 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003741 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003412 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011419 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006754 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005782 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003927 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003311 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003641 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003734 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006815 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003320 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003985 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003286 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003367 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.007127 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014052 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003521 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003679 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005277 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003936 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003508 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004447 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005354 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003445 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011393 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006209 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003820 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003844 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003412 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005782 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003927 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011419 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006754 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003320 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003311 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003641 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003734 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006815 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003985 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003286 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003367 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011393 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005277 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003679 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003936 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003445 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003508 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006209 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003820 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.007127 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014052 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003521 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004447 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005354 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003844 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005614 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005698 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003722 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005740 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003924 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007139 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004465 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004304 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.006388 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003929 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006248 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003637 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003653 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.007341 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003682 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003709 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003373 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005614 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005698 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003722 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.007341 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.006388 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003929 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006248 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006716 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004145 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003816 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005740 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003637 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003653 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007139 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004304 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003682 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003924 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004465 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003709 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8913 %
Double Excitation Contribution (+/-): 0.1309 % / 0.9778 %
||T1||/||T2|| : 9.4441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.699451 |
| 7 2 | 1 1 | 25 | | 0.699451 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.021321 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.036716 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.021321 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.036716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9434 %
Double Excitation Contribution (+/-): 0.8211 % / 96.2355 %
||T1||/||T2|| : 0.1741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.034958 |
| 6 3 | 2 1 | 42 | | -0.064611 |
| 7 2 | 2 1 | 26 | | -0.064611 |
| 8 1 | 1 3 | 17 | | -0.128583 |
| 8 1 | 2 3 | 18 | | 0.040916 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.671976 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.671976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.034313
Printed all double excitations greater than 0.197035
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= 0.600915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.072565 1.974583
2 0.102609 2.792127
3 0.606688 16.508823
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= 0.606688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.072160 1.963564
2 0.102195 2.780875
3 0.606341 16.499367
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= 0.606341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.072183 1.964204
2 0.102219 2.781533
3 0.606361 16.499921
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.642308298161112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3496 %
Double Excitation Contribution (+/-): 0.1125 % / 0.5379 %
||T1||/||T2|| : 12.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.699310 |
| 7 2 | 1 1 | 25 | | 0.699310 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005130 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005388 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003251 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005130 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005388 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003251 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003692 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005581 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003822 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004137 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003692 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005581 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003822 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004137 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005542 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003759 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003278 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.011331 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.005783 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005620 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006396 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.011331 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004026 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005783 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003706 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005620 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003278 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005542 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003759 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003419 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011419 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006762 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005792 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003935 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003318 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003606 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003743 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006835 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003324 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004012 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003292 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003389 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006662 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014089 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003534 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003703 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005364 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003987 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003515 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004217 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005354 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003451 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011389 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006212 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003826 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003856 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003419 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005792 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003935 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011419 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006762 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003324 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003318 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003606 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003743 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006835 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004012 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003292 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003389 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011389 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005364 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003703 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003987 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003451 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003515 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006212 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003826 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006662 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014089 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003534 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004217 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005354 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003856 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005619 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005706 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003727 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005726 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003937 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007148 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004476 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004287 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.005984 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003767 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006252 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003638 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003634 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.006665 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003675 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003716 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003366 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005619 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005706 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003727 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.006665 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.005984 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003767 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006252 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006396 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004026 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003706 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005726 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003638 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003634 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007148 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004287 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003675 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003937 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004476 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003716 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.003226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8885 %
Double Excitation Contribution (+/-): 0.1284 % / 0.9831 %
||T1||/||T2|| : 9.4322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.699239 |
| 7 2 | 1 1 | 25 | | 0.699239 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.021133 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.036466 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.021133 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.036466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0917 %
Double Excitation Contribution (+/-): 0.8173 % / 96.0910 %
||T1||/||T2|| : 0.1786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.035988 |
| 6 3 | 2 1 | 42 | | -0.067896 |
| 7 2 | 2 1 | 26 | | -0.067896 |
| 8 1 | 1 3 | 17 | | -0.130477 |
| 8 1 | 2 3 | 18 | | 0.041138 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.671031 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.671031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.035167
Printed all double excitations greater than 0.196884
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= 0.102219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094713 2.577283
2 0.126003 3.428704
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= 0.126003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094020 2.558416
2 0.125250 3.408217
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= 0.125250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094042 2.559003
2 0.125273 3.408844
Converged root to diff. -0.000023 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.123396555689595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3338 %
Double Excitation Contribution (+/-): 0.1046 % / 0.5616 %
||T1||/||T2|| : 12.2108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.698459 |
| 7 2 | 1 1 | 25 | | 0.698459 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005730 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005763 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003610 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005730 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005763 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003610 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003868 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005840 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004004 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004318 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003868 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005840 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004004 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004318 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005654 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003797 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005107 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004611 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003481 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012946 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.006934 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006493 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005320 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012946 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003642 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006934 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003294 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006493 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005107 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004611 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003481 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005654 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003797 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003441 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011357 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006772 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005806 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003956 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003332 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003469 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003762 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006883 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003315 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004069 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003269 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003452 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005086 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014078 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003548 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003783 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005630 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004123 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003529 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003406 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005330 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003458 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011315 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006208 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003839 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003882 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003441 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005806 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003956 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011357 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006772 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003315 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003332 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003469 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003762 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006883 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004069 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003269 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003452 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011315 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005630 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003783 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004123 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003458 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003529 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006208 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003839 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005086 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014078 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003548 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003406 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005330 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003882 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005613 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005703 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003735 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004112 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003399 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005690 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003926 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007095 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004499 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004199 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004624 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006238 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003634 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003548 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004552 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003535 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003626 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003697 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003323 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005613 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005703 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003735 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004552 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003535 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004624 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006238 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005320 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004112 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003642 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003399 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003294 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005690 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003634 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003548 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007095 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004199 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003626 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003926 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004499 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003697 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8832 %
Double Excitation Contribution (+/-): 0.1208 % / 0.9960 %
||T1||/||T2|| : 9.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.698486 |
| 7 2 | 1 1 | 25 | | 0.698486 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.035249 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.035249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021136
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.094042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094947 2.583645
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.094947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.094922 2.582968
Converged root to diff. 0.000025 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.153746947441093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3332 %
Double Excitation Contribution (+/-): 0.1043 % / 0.5625 %
||T1||/||T2|| : 12.2051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.698421 |
| 7 2 | 1 1 | 25 | | 0.698421 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005753 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005778 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003625 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005753 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005778 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003625 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003874 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005850 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.004011 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004325 |
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003269 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003874 |
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003269 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005850 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.004011 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004325 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005654 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003797 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005179 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004663 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003520 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013000 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.006977 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006527 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005278 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013000 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003625 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006977 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003274 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006527 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005179 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004663 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003520 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005654 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003797 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003441 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011352 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006771 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005806 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003957 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003333 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003464 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003762 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006884 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003315 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004069 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003454 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005022 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014068 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003546 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003785 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005639 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004126 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003530 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003373 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005328 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003458 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011310 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006207 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.003840 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003883 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003441 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005806 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003957 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011352 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006771 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003315 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003333 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003464 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003762 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006884 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004069 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003454 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011310 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005639 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003785 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004126 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003458 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003530 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006207 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.003840 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005022 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014068 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003546 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003373 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005328 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003883 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005611 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005701 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003735 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004195 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.003452 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005689 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003922 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007088 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004499 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004194 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004573 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006236 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003633 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003544 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004466 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003590 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003622 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003693 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003320 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005611 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005701 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003735 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004466 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003590 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004573 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006236 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005278 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004195 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003625 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.003452 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003274 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005689 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003633 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003544 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007088 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004194 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003622 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003922 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004499 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003693 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003266
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5984170733
Total MP2 energy: -109.3099487305
Total CC2 energy: -109.3658976749
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5410321 | 14.72223 | 118742.811 | 91.45 |
| ^1Ag | 2 | 0.5957945 | 16.21239 | 130761.785 | 82.72 |
| ^1Ag | 3 | 0.6271887 | 17.06667 | 137652.018 | 75.42 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5196987 | 14.14172 | 114060.685 | 96.60 |
| ^3Ag | 2 | 0.5556851 | 15.12096 | 121958.781 | 95.46 |
| ^3Ag | 3 | 0.6236783 | 16.97115 | 136881.565 | 95.20 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4469525 | 12.16220 | 98094.732 | 77.06 |
| ^1B3u | 2 | 0.5753222 | 15.65531 | 126268.619 | 94.86 |
| ^1B3u | 3 | 0.6291749 | 17.12072 | 138087.932 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3938959 | 10.71845 | 86450.167 | 94.76 |
| ^3B3u | 2 | 0.5586996 | 15.20299 | 122620.382 | 98.38 |
| ^3B3u | 3 | 0.6178919 | 16.81369 | 135611.591 | 96.10 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4469525 | 12.16220 | 98094.732 | 77.06 |
| ^1B2u | 2 | 0.5753222 | 15.65531 | 126268.619 | 94.86 |
| ^1B2u | 3 | 0.6291749 | 17.12072 | 138087.932 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3938959 | 10.71845 | 86450.167 | 94.76 |
| ^3B2u | 2 | 0.5586996 | 15.20299 | 122620.382 | 98.38 |
| ^3B2u | 3 | 0.6178919 | 16.81369 | 135611.591 | 96.10 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6298452 | 17.13896 | 138235.047 | 77.48 |
| ^1B1g | 2 | 0.6376277 | 17.35073 | 139943.107 | 79.05 |
| ^1B1g | 3 | 0.8493913 | 23.11311 | 186419.834 | 17.57 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6316191 | 17.18723 | 138624.364 | 94.26 |
| ^3B1g | 2 | 0.6369618 | 17.33261 | 139796.960 | 93.12 |
| ^3B1g | 3 | 0.8477977 | 23.06975 | 186070.082 | 42.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2787370 | 7.58482 | 61175.698 | 96.64 |
| ^1B1u | 2 | 0.3449730 | 9.38719 | 75712.823 | 95.57 |
| ^1B1u | 3 | 0.4826878 | 13.13460 | 105937.728 | 93.03 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1584729 | 4.31227 | 34780.788 | 99.25 |
| ^3B1u | 2 | 0.2059959 | 5.60543 | 45210.870 | 99.20 |
| ^3B1u | 3 | 0.3467978 | 9.43685 | 76113.318 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2402123 | 6.53651 | 52720.515 | 93.44 |
| ^1B2g | 2 | 0.4254175 | 11.57620 | 93368.353 | 96.99 |
| ^1B2g | 3 | 0.6443536 | 17.53375 | 141419.269 | 92.14 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2064480 | 5.61774 | 45310.099 | 98.18 |
| ^3B2g | 2 | 0.3828279 | 10.41728 | 84021.004 | 99.15 |
| ^3B2g | 3 | 0.6381624 | 17.36528 | 140060.461 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2402123 | 6.53651 | 52720.515 | 93.44 |
| ^1B3g | 2 | 0.4254175 | 11.57620 | 93368.353 | 96.99 |
| ^1B3g | 3 | 0.6443536 | 17.53375 | 141419.269 | 92.14 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2064480 | 5.61774 | 45310.099 | 98.18 |
| ^3B3g | 2 | 0.3828279 | 10.41728 | 84021.004 | 99.15 |
| ^3B3g | 3 | 0.6381624 | 17.36528 | 140060.461 | 97.11 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2482826 | 6.75611 | 54491.738 | 97.20 |
| ^1Au | 2 | 0.2787371 | 7.58482 | 61175.725 | 96.64 |
| ^1Au | 3 | 0.7504018 | 20.41947 | 164694.163 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2059938 | 5.60538 | 45210.421 | 99.20 |
| ^3Au | 2 | 0.2452565 | 6.67377 | 53827.586 | 98.96 |
| ^3Au | 3 | 0.7478732 | 20.35067 | 164139.194 | 97.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8248656133
2 ^1Ag -108.7701031380
3 ^1Ag -108.7387089254
1 ^3Ag -108.8461989513
2 ^3Ag -108.8102125788
3 ^3Ag -108.7422193693
1 ^1B3u -108.9189451843
2 ^1B3u -108.7905755089
3 ^1B3u -108.7367227560
1 ^3B3u -108.9720017275
2 ^3B3u -108.8071980992
3 ^3B3u -108.7480057986
1 ^1B2u -108.9189451843
2 ^1B2u -108.7905755089
3 ^1B2u -108.7367227560
1 ^3B2u -108.9720017275
2 ^3B2u -108.8071980992
3 ^3B2u -108.7480057986
1 ^1B1g -108.7360524514
2 ^1B1g -108.7282699577
3 ^1B1g -108.5165064054
1 ^3B1g -108.7342785934
2 ^3B1g -108.7289358509
3 ^3B1g -108.5180999910
1 ^1B1u -109.0871606837
2 ^1B1u -109.0209246679
3 ^1B1u -108.8832098660
1 ^3B1u -109.2074247441
2 ^3B1u -109.1599017932
3 ^3B1u -109.0190998755
1 ^1B2g -109.1256853305
2 ^1B2g -108.9404801544
3 ^1B2g -108.7215440660
1 ^3B2g -109.1594496706
2 ^3B2g -108.9830698107
3 ^3B2g -108.7277352517
1 ^1B3g -109.1256853305
2 ^1B3g -108.9404801544
3 ^1B3g -108.7215440660
1 ^3B3g -109.1594496706
2 ^3B3g -108.9830698107
3 ^3B3g -108.7277352517
1 ^1Au -109.1176150450
2 ^1Au -109.0871605599
3 ^1Au -108.6154958456
1 ^3Au -109.1599038384
2 ^3Au -109.1206411468
3 ^3Au -108.6180244714
Total SCF energy: -108.5984170733
Total RSTAR energy: -109.3658976749
Total CCSD energy: -109.1858553127
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2655900 | 7.22707 | 58290.261 | 1.23 |
| ^1Ag | 2 | 0.4255583 | 11.58003 | 93399.261 | 1.97 |
| ^1Ag | 3 | 0.4962677 | 13.50413 | 108918.180 | 5.40 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4532318 | 12.33307 | 99472.886 | 12.34 |
| ^3Ag | 2 | 0.4730847 | 12.87329 | 103830.082 | 15.18 |
| ^3Ag | 3 | 0.5226109 | 14.22097 | 114699.844 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3615795 | 9.83908 | 79357.516 | 23.36 |
| ^1B3u | 2 | 0.4589683 | 12.48916 | 100731.904 | 16.49 |
| ^1B3u | 3 | 0.4860945 | 13.22730 | 106685.408 | 47.66 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3353241 | 9.12463 | 73595.143 | 2.97 |
| ^3B3u | 2 | 0.3642263 | 9.91110 | 79938.425 | 82.13 |
| ^3B3u | 3 | 0.4108105 | 11.17872 | 90162.475 | 63.92 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3615795 | 9.83908 | 79357.516 | 23.36 |
| ^1B2u | 2 | 0.4589683 | 12.48916 | 100731.904 | 16.49 |
| ^1B2u | 3 | 0.4860945 | 13.22730 | 106685.408 | 47.66 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3353241 | 9.12463 | 73595.143 | 2.97 |
| ^3B2u | 2 | 0.3642263 | 9.91110 | 79938.425 | 82.13 |
| ^3B2u | 3 | 0.4108105 | 11.17872 | 90162.475 | 63.92 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3955431 | 10.76327 | 86811.670 | 5.54 |
| ^1B1g | 2 | 0.4051432 | 11.02451 | 88918.664 | 0.01 |
| ^1B1g | 3 | 0.4380943 | 11.92115 | 96150.575 | 5.89 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2648775 | 7.20768 | 58133.902 | 0.27 |
| ^3B1g | 2 | 0.3249494 | 8.84232 | 71318.160 | 1.05 |
| ^3B1g | 3 | 0.4196341 | 11.41882 | 92099.037 | 12.89 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1807173 | 4.91757 | 39662.857 | 94.85 |
| ^1B1u | 2 | 0.2840347 | 7.72898 | 62338.403 | 95.18 |
| ^1B1u | 3 | 0.5354110 | 14.56928 | 117509.140 | 93.69 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0299663 | 0.81542 | 6576.836 | 99.42 |
| ^3B1u | 2 | 0.1015104 | 2.76224 | 22278.960 | 99.29 |
| ^3B1u | 3 | 0.2835402 | 7.71552 | 62229.870 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1822589 | 4.95952 | 40001.214 | 94.65 |
| ^1B2g | 2 | 0.3325726 | 9.04976 | 72991.256 | 95.94 |
| ^1B2g | 3 | 0.5738567 | 15.61543 | 125946.977 | 58.47 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1383573 | 3.76489 | 30365.927 | 98.82 |
| ^3B2g | 2 | 0.2859432 | 7.78091 | 62757.286 | 99.06 |
| ^3B2g | 3 | 0.5843745 | 15.90164 | 128255.377 | 88.27 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1822589 | 4.95952 | 40001.214 | 94.65 |
| ^1B3g | 2 | 0.3325726 | 9.04976 | 72991.256 | 95.94 |
| ^1B3g | 3 | 0.5738567 | 15.61543 | 125946.977 | 58.47 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1383573 | 3.76489 | 30365.927 | 98.82 |
| ^3B3g | 2 | 0.2859432 | 7.78091 | 62757.286 | 99.06 |
| ^3B3g | 3 | 0.5843745 | 15.90164 | 128255.377 | 88.27 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1572762 | 4.27970 | 34518.143 | 96.45 |
| ^1Au | 2 | 0.1807176 | 4.91757 | 39662.919 | 94.85 |
| ^1Au | 3 | 0.6899612 | 18.77480 | 151428.986 | 84.36 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1015102 | 2.76223 | 22278.916 | 99.29 |
| ^3Au | 2 | 0.1414004 | 3.84770 | 31033.807 | 98.86 |
| ^3Au | 3 | 0.6923001 | 18.83844 | 151942.298 | 95.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9202653413
2 ^1Ag -108.7602969639
3 ^1Ag -108.6895875634
1 ^3Ag -108.7326234894
2 ^3Ag -108.7127706445
3 ^3Ag -108.6632443660
1 ^1B3u -108.8242758623
2 ^1B3u -108.7268869850
3 ^1B3u -108.6997608221
1 ^3B3u -108.8505311660
2 ^3B3u -108.8216290438
3 ^3B3u -108.7750448455
1 ^1B2u -108.8242758623
2 ^1B2u -108.7268869850
3 ^1B2u -108.6997608221
1 ^3B2u -108.8505311660
2 ^3B2u -108.8216290438
3 ^3B2u -108.7750448455
1 ^1B1g -108.7903122360
2 ^1B1g -108.7807120678
3 ^1B1g -108.7477610555
1 ^3B1g -108.9209777654
2 ^3B1g -108.8609058637
3 ^3B1g -108.7662212220
1 ^1B1u -109.0051380387
2 ^1B1u -108.9018206482
3 ^1B1u -108.6504442718
1 ^3B1u -109.1558890441
2 ^3B1u -109.0843448989
3 ^3B1u -108.9023151608
1 ^1B2g -109.0035963675
2 ^1B2g -108.8532826747
3 ^1B2g -108.6119986571
1 ^3B2g -109.0474979666
2 ^3B2g -108.8999120736
3 ^3B2g -108.6014808115
1 ^1B3g -109.0035963675
2 ^1B3g -108.8532826747
3 ^1B3g -108.6119986571
1 ^3B3g -109.0474979666
2 ^3B3g -108.8999120736
3 ^3B3g -108.6014808115
1 ^1Au -109.0285790778
2 ^1Au -109.0051377562
3 ^1Au -108.4958940801
1 ^3Au -109.0843450997
2 ^3Au -109.0444548846
3 ^3Au -108.4935552567
Total SCF energy: -108.5984170733
Total RSTAR energy: -109.1858553127
Total CC3 energy: -109.2486692619
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1956186 | 5.32305 | 42933.321 | 0.90 |
| ^1Ag | 2 | 0.3441436 | 9.36462 | 75530.788 | 0.71 |
| ^1Ag | 3 | 0.4026404 | 10.95640 | 88369.343 | 0.57 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3625460 | 9.86538 | 79569.655 | 4.84 |
| ^3Ag | 2 | 0.3771730 | 10.26340 | 82779.894 | 4.38 |
| ^3Ag | 3 | 0.4943836 | 13.45286 | 108504.651 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2772100 | 7.54327 | 60840.551 | 8.61 |
| ^1B3u | 2 | 0.3696453 | 10.05856 | 81127.757 | 1.62 |
| ^1B3u | 3 | 0.4316266 | 11.74516 | 94731.080 | 16.92 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2445174 | 6.65366 | 53665.365 | 2.43 |
| ^3B3u | 2 | 0.2860821 | 7.78469 | 62787.767 | 19.16 |
| ^3B3u | 3 | 0.3459782 | 9.41455 | 75933.439 | 5.59 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2772100 | 7.54327 | 60840.551 | 8.61 |
| ^1B2u | 2 | 0.3696453 | 10.05856 | 81127.757 | 1.62 |
| ^1B2u | 3 | 0.4316266 | 11.74516 | 94731.080 | 16.92 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2445174 | 6.65366 | 53665.365 | 2.43 |
| ^3B2u | 2 | 0.2860821 | 7.78469 | 62787.767 | 19.16 |
| ^3B2u | 3 | 0.3459782 | 9.41455 | 75933.439 | 5.59 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2649260 | 7.20900 | 58144.529 | 0.03 |
| ^1B1g | 2 | 0.3195247 | 8.69471 | 70127.555 | 0.89 |
| ^1B1g | 3 | 0.3295108 | 8.96645 | 72319.263 | 1.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1988643 | 5.41137 | 43645.679 | 0.26 |
| ^3B1g | 2 | 0.2500632 | 6.80457 | 54882.524 | 0.79 |
| ^3B1g | 3 | 0.3457628 | 9.40869 | 75886.169 | 3.95 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1540550 | 4.19205 | 33811.166 | 95.97 |
| ^1B1u | 2 | 0.2025926 | 5.51282 | 44463.926 | 96.33 |
| ^1B1u | 3 | 0.4272752 | 11.62675 | 93776.056 | 92.46 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0403100 | 1.09689 | 8847.026 | 99.34 |
| ^3B1u | 2 | 0.0949249 | 2.58304 | 20833.614 | 99.33 |
| ^3B1u | 3 | 0.2744654 | 7.46858 | 60238.197 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1678712 | 4.56801 | 36843.465 | 94.70 |
| ^1B2g | 2 | 0.3082643 | 8.38830 | 67656.201 | 95.88 |
| ^1B2g | 3 | 0.5075656 | 13.81156 | 111397.763 | 36.14 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1297511 | 3.53071 | 28477.082 | 98.79 |
| ^3B2g | 2 | 0.2703891 | 7.35766 | 59343.539 | 99.02 |
| ^3B2g | 3 | 0.5133269 | 13.96833 | 112662.227 | 21.95 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1678712 | 4.56801 | 36843.465 | 94.70 |
| ^1B3g | 2 | 0.3082643 | 8.38830 | 67656.201 | 95.88 |
| ^1B3g | 3 | 0.5075656 | 13.81156 | 111397.763 | 36.14 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1297511 | 3.53071 | 28477.082 | 98.79 |
| ^3B3g | 2 | 0.2703891 | 7.35766 | 59343.539 | 99.02 |
| ^3B3g | 3 | 0.5133269 | 13.96833 | 112662.227 | 21.95 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1338012 | 3.64091 | 29365.960 | 97.37 |
| ^1Au | 2 | 0.1540529 | 4.19199 | 33810.706 | 95.97 |
| ^1Au | 3 | 0.6425249 | 17.48399 | 141017.914 | 75.42 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0949223 | 2.58297 | 20833.040 | 99.33 |
| ^3Au | 2 | 0.1252727 | 3.40884 | 27494.181 | 98.88 |
| ^3Au | 3 | 0.6063610 | 16.49992 | 133080.848 | 3.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -109.0530506560
2 ^1Ag -108.9045256681
3 ^1Ag -108.8460289036
1 ^3Ag -108.8861232335
2 ^3Ag -108.8714963084
3 ^3Ag -108.7542856902
1 ^1B3u -108.9714593101
2 ^1B3u -108.8790240003
3 ^1B3u -108.8170426980
1 ^3B3u -109.0041518637
2 ^3B3u -108.9625871420
3 ^3B3u -108.9026910548
1 ^1B2u -108.9714593101
2 ^1B2u -108.8790240003
3 ^1B2u -108.8170426980
1 ^3B2u -109.0041518637
2 ^3B2u -108.9625871420
3 ^3B2u -108.9026910548
1 ^1B1g -108.9837432926
2 ^1B1g -108.9291446088
3 ^1B1g -108.9191584518
1 ^3B1g -109.0498049155
2 ^3B1g -108.9986060823
3 ^3B1g -108.9029064308
1 ^1B1u -109.0946142523
2 ^1B1u -109.0460767069
3 ^1B1u -108.8213941069
1 ^3B1u -109.2083592442
2 ^3B1u -109.1537443291
3 ^3B1u -108.9742038400
1 ^1B2g -109.0807980836
2 ^1B2g -108.9404049257
3 ^1B2g -108.7411037034
1 ^3B2g -109.1189181275
2 ^3B2g -108.9782802022
3 ^3B2g -108.7353423820
1 ^1B3g -109.0807980836
2 ^1B3g -108.9404049257
3 ^1B3g -108.7411037034
1 ^3B3g -109.1189181275
2 ^3B3g -108.9782802022
3 ^3B3g -108.7353423820
1 ^1Au -109.1148681007
2 ^1Au -109.0946163506
3 ^1Au -108.6061443615
1 ^3Au -109.1537469474
2 ^3Au -109.1233965557
3 ^3Au -108.6423082982
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 178658.764 47380.822
Date and time (Linux) : Fri Jan 24 09:16:06 2020
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 49 hours 37 minutes 42 seconds
Total wall time used in DALTON: 13 hours 9 minutes 43 seconds
Date and time (Linux) : Fri Jan 24 09:16:06 2020
Host name : nazare090.cluster
Reference in New Issue Copy Permalink