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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) : Fri Jan 24 13:56:37 2020
Host name : nazare116
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.400
*******************************************************************
*********** 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 1.70000000 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 1.7000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000
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: 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.664883 0.000000 1.000000 0.000000
IC 22.664883 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22297.89 MHz ( 0.743777 cm-1)
@ Nuclear repulsion energy : 14.411764705882 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
Time used in DERHAM is 0.15 seconds
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 3.90 seconds
Total CPU time used in HERMIT: 4.27 seconds
Total wall time used in HERMIT: 1.12 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
-15.668244 -1.118957 -0.549745
Huckel EHT eigenvalues for symmetry : 2
-0.561167
Huckel EHT eigenvalues for symmetry : 3
-0.561167
Huckel EHT eigenvalues for symmetry : 5
-15.668496 -0.889778 -0.382379
Huckel EHT eigenvalues for symmetry : 6
-0.456233
Huckel EHT eigenvalues for symmetry : 7
-0.456233
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 13:56:38 2020
Host name : nazare116
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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.26 seconds
WALL time used in FORMSUP is 0.26 seconds
@ 1 -108.398787716 1.41D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009260
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.481988437 2.45D-01 -8.32D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012149
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.485445802 6.08D-02 -3.46D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011331
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.485847960 1.15D-02 -4.02D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010982
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.485865678 1.77D-03 -1.77D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010934
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.485866060 3.05D-04 -3.83D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010922
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.485866068 6.48D-05 -7.68D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010926
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.485866069 9.18D-06 -5.55D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010925
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.485866069 9.76D-07 -1.10D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.485866068638 9.76D-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 -15.82223575 -1.14340816 -0.52770219 0.26278003 0.42669568
0.79791055 1.14874022 1.18972863 1.48006098 2.43949493
2.44688510 2.92508280 2.98622693 3.21016907 3.79620920
6.58096714 6.94622451 7.03399526 7.10807767 8.62337103
8.66640605 8.88478297 9.05419984
2 B3u -0.43796098 0.38377969 0.82845803 1.34986428 2.44733554
2.59667149 3.08896687 3.14739667 6.79302014 7.07680034
8.57997782 8.70371952 8.73351449 9.14000862 10.80289123
25.83939685
3 B2u -0.43796098 0.38377969 0.82845803 1.34986428 2.44733554
2.59667149 3.08896687 3.14739667 6.79302014 7.07680034
8.57997782 8.70371952 8.73351449 9.14000862 10.80289123
25.83939685
4 B1g 0.79791055 2.44688510 2.92508280 6.94622451 7.10807767
8.66640605 8.88478297 10.57073286
5 B1u -15.82182059 -0.95191840 0.09146874 0.34162968 0.55096479
0.99342971 1.22473749 1.38449360 2.16541759 2.90449475
3.03844120 3.09323941 3.15264084 3.79416892 4.65960180
6.71573360 7.11422094 7.33456487 7.76866019 8.71506496
8.91509130 9.16438466
6 B2g -0.06661948 0.45236646 1.27362026 1.48740044 2.70215161
3.11645537 3.20721278 3.67400665 7.15682753 7.63298768
8.60914839 8.75913180 9.44886034 9.52453645 12.17797590
25.96696891
7 B3g -0.06661948 0.45236646 1.27362026 1.48740044 2.70215161
3.11645537 3.20721278 3.67400665 7.15682753 7.63298768
8.60914839 8.75913180 9.44886034 9.52453645 12.17797590
25.96696891
8 Au 0.99342971 2.90449475 3.09323941 7.11422094 7.33456487
8.91509130 9.16438466 10.94108750
E(LUMO) : -0.06661948 au (symmetry 7)
- E(HOMO) : -0.43796098 au (symmetry 2)
------------------------------------------
gap : 0.37134150 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.612 0.357
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.485866068638
@ Nuclear repulsion: 14.411764705882
@ Electronic energy: -122.897630774520
@ Final gradient norm: 0.000000975822
Date and time (Linux) : Fri Jan 24 13:56:38 2020
Host name : nazare116
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 24Jan20 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 0.7086 -0.0050 0.0033 0.0911 -0.0226 -0.0000 -0.2426
2 N :s 0.0043 0.6649 0.1663 0.0828 -0.0667 -0.0000 -1.4584
3 N :s 0.0016 0.0061 0.0015 -0.7819 0.1659 0.0000 2.0659
4 N :s -0.0060 -0.0015 -0.0014 -0.2631 0.1166 0.0000 -1.7591
5 N :s -0.0026 -0.0426 0.0748 3.2463 -0.4172 0.0000 -3.8201
6 N :pz -0.0081 -0.0776 0.6517 -0.0807 -0.2472 -0.0000 -0.0826
7 N :pz 0.0045 0.0011 -0.0087 0.1256 0.9085 0.0000 -0.1099
8 N :pz 0.0050 -0.0042 -0.0021 -0.5672 -3.9334 -0.0000 0.5376
9 N :pz 0.0019 0.0079 -0.0042 0.2448 1.4722 -0.0000 0.0851
10 N :dxx -0.0007 0.0018 0.0007 -0.0290 0.0025 0.0821 0.0759
11 N :dyy -0.0007 0.0018 0.0007 -0.0290 0.0025 -0.0821 0.0759
12 N :dzz -0.0008 0.0023 -0.0014 -0.0331 0.0201 0.0000 0.0648
13 N :dxx 0.0021 -0.0054 0.0014 -0.0596 0.0278 -0.3703 0.1396
14 N :dyy 0.0021 -0.0054 0.0014 -0.0596 0.0278 0.3703 0.1396
15 N :dzz 0.0028 -0.0001 -0.0062 -0.0439 -0.0436 0.0000 0.1710
16 N :dxx 0.0005 -0.0012 -0.0012 -0.5757 0.1233 0.3733 1.3275
17 N :dyy 0.0005 -0.0012 -0.0012 -0.5757 0.1233 -0.3733 1.3275
18 N :dzz 0.0004 0.0068 -0.0170 -0.5860 0.1571 -0.0000 1.1693
19 N :fxxz -0.0002 -0.0000 0.0001 0.0035 0.0255 0.0003 -0.0036
20 N :fyyz -0.0002 -0.0000 0.0001 0.0035 0.0255 -0.0003 -0.0036
21 N :fzzz -0.0002 -0.0002 0.0002 0.0035 0.0244 -0.0000 -0.0023
22 N :fxxz -0.0002 0.0010 -0.0009 0.0594 0.4217 -0.0059 -0.0563
23 N :fyyz -0.0002 0.0010 -0.0009 0.0594 0.4217 0.0059 -0.0563
24 N :fzzz -0.0002 -0.0009 0.0012 0.0608 0.4215 0.0000 -0.0552
25 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0002 0.0348 0.0239
26 N :g500 -0.0004 0.0010 0.0000 -0.0168 0.0005 0.0000 0.0479
27 N :g500 -0.0004 0.0008 0.0002 -0.0174 0.0052 0.0347 0.0417
28 N :g500 -0.0002 0.0005 0.0000 -0.0084 0.0002 -0.0348 0.0239
29 N :g500 -0.0004 0.0008 0.0002 -0.0174 0.0052 -0.0347 0.0417
30 N :g500 -0.0003 0.0005 -0.0002 -0.0101 0.0086 0.0000 0.0203
Orbital 8 9 10 11 12 13
1 N :s 0.0075 0.0370 -0.0916 -0.0000 -0.0000 0.4064
2 N :s 0.1732 0.2553 -0.0625 -0.0000 -0.0000 0.9681
3 N :s -0.0697 -0.2892 1.3119 -0.0000 0.0000 -4.9577
4 N :s 0.6527 0.4439 -2.2946 0.0000 0.0000 7.6314
5 N :s -0.5274 0.1639 -0.4921 0.0000 0.0000 2.9446
6 N :pz 0.0013 -0.8268 -0.4614 0.0000 -0.0000 -0.2459
7 N :pz 0.9374 -2.4302 0.4982 -0.0000 0.0000 0.4138
8 N :pz -4.0541 9.7708 -1.9120 -0.0000 -0.0000 -1.9118
9 N :pz 0.9689 -0.9171 0.1689 0.0000 0.0000 0.1679
10 N :dxx 0.0350 0.0042 -0.0141 0.0037 0.1817 -0.1723
11 N :dyy 0.0350 0.0042 -0.0141 -0.0037 -0.1817 -0.1723
12 N :dzz -0.0690 -0.0474 0.1433 -0.0000 0.0000 -0.1383
13 N :dxx -0.1456 -0.0950 0.4648 -0.0068 -1.2770 -0.2671
14 N :dyy -0.1456 -0.0950 0.4648 0.0068 1.2770 -0.2671
15 N :dzz 0.2517 0.1776 -0.6352 0.0000 0.0000 -0.5443
16 N :dxx 0.3092 -0.1111 0.1529 0.0390 0.2938 -1.4008
17 N :dyy 0.3092 -0.1111 0.1529 -0.0390 -0.2938 -1.4008
18 N :dzz -0.4490 -0.2056 0.5627 -0.0000 0.0000 -1.3148
19 N :fxxz 0.0221 -0.0616 0.0270 -0.0384 -0.0014 0.0212
20 N :fyyz 0.0221 -0.0616 0.0270 0.0384 0.0014 0.0212
21 N :fzzz 0.0257 -0.0589 0.0151 0.0000 0.0000 0.0132
22 N :fxxz 0.4421 -1.0912 0.1888 0.3505 0.0191 0.2316
23 N :fyyz 0.4421 -1.0912 0.1888 -0.3505 -0.0191 0.2316
24 N :fzzz 0.4147 -1.1262 0.4104 -0.0000 0.0000 0.3258
25 N :g500 0.0126 0.0030 -0.0106 0.0018 0.0875 -0.0569
26 N :g500 0.0252 0.0059 -0.0213 0.0000 0.0000 -0.1138
27 N :g500 -0.0139 -0.0116 0.0434 -0.0032 0.0862 -0.0961
28 N :g500 0.0126 0.0030 -0.0106 -0.0018 -0.0875 -0.0569
29 N :g500 -0.0139 -0.0116 0.0434 0.0032 -0.0862 -0.0961
30 N :g500 -0.0243 -0.0218 0.0594 -0.0000 0.0000 -0.0434
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6231 -0.3840 -0.1601 -0.7914 -0.0739 0.0000 0.3953
2 N :px 0.0068 0.8203 -0.0000 -2.3175 0.4158 -0.0000 -1.1818
3 N :px -0.0690 -3.5769 -0.0049 9.5268 -1.7625 0.0000 5.1286
4 N :px 0.0677 1.2217 0.0078 -0.8205 0.2167 -0.0000 -0.4589
5 N :dxz -0.0031 0.0152 -0.1388 0.0175 0.1852 -0.0000 0.2801
6 N :dxz -0.0012 -0.0691 0.5939 -0.0786 -1.1442 0.0000 -2.0416
7 N :dxz -0.0249 0.0519 -0.6701 0.1167 0.3023 0.0000 0.5013
8 N :fxxx 0.0007 0.0220 -0.0009 -0.0558 0.0213 0.0160 -0.0432
9 N :fxyy 0.0007 0.0220 -0.0009 -0.0558 0.0213 -0.0479 -0.0432
10 N :fxzz 0.0006 0.0216 0.0036 -0.0556 -0.0227 -0.0000 -0.0361
11 N :fxxx 0.0070 0.3841 0.0021 -1.0631 0.1301 -0.1507 -0.6939
12 N :fxyy 0.0070 0.3841 0.0021 -1.0631 0.1301 0.4520 -0.6939
13 N :fxzz 0.0107 0.3871 -0.0150 -1.0689 0.6123 -0.0000 -0.8396
14 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 0.0010 0.1383
15 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 -0.0031 0.1383
16 N :g500 -0.0008 0.0064 -0.0564 0.0077 0.0818 -0.0000 0.1324
Orbital 8 9 10 11
1 N :px 0.6044 -0.2713 -0.0000 -4.1914
2 N :px -1.7437 0.2175 0.0000 0.6089
3 N :px 7.7339 -0.3506 0.0000 5.3722
4 N :px -0.6929 0.0943 0.0000 0.8410
5 N :dxz -0.1640 -0.3694 0.0000 0.0025
6 N :dxz 1.1623 1.4882 -0.0000 -0.0460
7 N :dxz -0.2456 -0.0943 0.0000 0.0049
8 N :fxxx -0.0646 0.0066 -0.0019 0.1287
9 N :fxyy -0.0646 0.0066 0.0057 0.1287
10 N :fxzz -0.0767 0.0100 -0.0000 0.1557
11 N :fxxx -1.1568 0.0525 -0.0016 -0.5226
12 N :fxyy -1.1568 0.0525 0.0047 -0.5226
13 N :fxzz -0.9931 0.1044 -0.0000 -0.5256
14 N :g500 -0.0818 -0.3159 -0.1440 0.0175
15 N :g500 -0.0818 -0.3159 0.4321 0.0175
16 N :g500 -0.0711 0.0490 0.0000 -0.0094
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6231 -0.3840 -0.1601 -0.7914 -0.0739 -0.0000 0.3953
2 N :py 0.0068 0.8203 -0.0000 -2.3175 0.4158 0.0000 -1.1818
3 N :py -0.0690 -3.5769 -0.0049 9.5268 -1.7625 -0.0000 5.1286
4 N :py 0.0677 1.2217 0.0078 -0.8205 0.2167 0.0000 -0.4589
5 N :dyz -0.0031 0.0152 -0.1388 0.0175 0.1852 0.0000 0.2801
6 N :dyz -0.0012 -0.0691 0.5939 -0.0786 -1.1442 0.0000 -2.0416
7 N :dyz -0.0249 0.0519 -0.6701 0.1167 0.3023 -0.0000 0.5013
8 N :fxxy 0.0007 0.0220 -0.0009 -0.0558 0.0213 -0.0479 -0.0432
9 N :fyyy 0.0007 0.0220 -0.0009 -0.0558 0.0213 0.0160 -0.0432
10 N :fyzz 0.0006 0.0216 0.0036 -0.0556 -0.0227 -0.0000 -0.0361
11 N :fxxy 0.0070 0.3841 0.0021 -1.0631 0.1301 0.4520 -0.6939
12 N :fyyy 0.0070 0.3841 0.0021 -1.0631 0.1301 -0.1507 -0.6939
13 N :fyzz 0.0107 0.3871 -0.0150 -1.0689 0.6123 0.0000 -0.8396
14 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 -0.0031 0.1383
15 N :g500 -0.0005 0.0063 -0.0577 0.0071 0.0873 0.0010 0.1383
16 N :g500 -0.0008 0.0064 -0.0564 0.0077 0.0818 0.0000 0.1324
Orbital 8 9 10 11
1 N :py 0.6044 -0.2713 -0.0000 -4.1914
2 N :py -1.7437 0.2175 -0.0000 0.6089
3 N :py 7.7339 -0.3506 0.0000 5.3722
4 N :py -0.6929 0.0943 0.0000 0.8410
5 N :dyz -0.1640 -0.3694 0.0000 0.0025
6 N :dyz 1.1623 1.4882 -0.0000 -0.0460
7 N :dyz -0.2456 -0.0943 0.0000 0.0049
8 N :fxxy -0.0646 0.0066 0.0057 0.1287
9 N :fyyy -0.0646 0.0066 -0.0019 0.1287
10 N :fyzz -0.0767 0.0100 -0.0000 0.1557
11 N :fxxy -1.1568 0.0525 0.0047 -0.5226
12 N :fyyy -1.1568 0.0525 -0.0016 -0.5226
13 N :fyzz -0.9931 0.1044 -0.0000 -0.5256
14 N :g500 -0.0818 -0.3159 0.4321 0.0175
15 N :g500 -0.0818 -0.3159 -0.1440 0.0175
16 N :g500 -0.0711 0.0490 0.0000 -0.0094
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1643 0.0075 -0.3635 -0.1270 0.0000 0.0397 2.4097
2 N :dxy -0.7405 -0.0136 2.5540 0.5872 -0.0000 -0.1802 -8.7490
3 N :dxy 0.7466 0.0779 -0.5876 -0.0543 0.0000 -0.0147 0.7052
4 N :fxyz 0.0006 -0.0769 0.0027 0.0365 -0.0000 0.8210 -0.0091
5 N :fxyz -0.0117 0.7010 -0.0383 0.0300 0.0000 -0.3404 0.0153
6 N :g500 0.0695 0.0037 -0.1749 -0.1379 0.2041 0.0257 0.8729
7 N :g500 0.0695 0.0037 -0.1749 -0.1379 -0.2041 0.0257 0.8729
8 N :g500 0.0693 -0.0064 -0.1724 0.3949 0.0000 -0.0119 0.8925
Orbital 8
1 N :dxy -2.4095
2 N :dxy 14.3755
3 N :dxy -0.7850
6 N :g500 -1.5867
7 N :g500 -1.5867
8 N :g500 -1.6059
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7086 -0.0028 0.0073 0.0676 0.0708 0.0000 0.1861
2 N :s 0.0038 0.7197 -0.2521 0.1533 0.1024 0.0000 1.1020
3 N :s 0.0016 0.0165 -0.0708 -0.5799 -0.8111 -0.0000 -1.6759
4 N :s -0.0055 0.0039 0.0381 -0.1625 -1.5409 0.0000 1.3102
5 N :s -0.0028 -0.0314 -0.2670 2.1049 8.7988 -0.0000 2.9894
6 N :pz -0.0079 0.1411 0.6834 -0.4174 0.1958 -0.0000 0.5501
7 N :pz 0.0049 -0.0034 0.0931 0.3609 -0.5783 0.0000 0.6837
8 N :pz 0.0030 -0.0052 -0.4446 -1.6675 2.5798 -0.0000 -2.9790
9 N :pz 0.0019 -0.0113 0.5901 1.0988 -3.5315 0.0000 0.6293
10 N :dxx -0.0006 0.0023 -0.0029 -0.0180 -0.0327 -0.0800 -0.0447
11 N :dyy -0.0006 0.0023 -0.0029 -0.0180 -0.0327 0.0800 -0.0447
12 N :dzz -0.0008 0.0020 -0.0041 -0.0294 -0.0142 -0.0000 -0.0754
13 N :dxx 0.0020 -0.0023 -0.0128 -0.0609 -0.0139 0.3544 -0.1762
14 N :dyy 0.0020 -0.0023 -0.0128 -0.0609 -0.0139 -0.3544 -0.1762
15 N :dzz 0.0028 -0.0055 0.0125 -0.0017 -0.1426 0.0000 -0.0240
16 N :dxx 0.0005 0.0041 -0.0327 -0.3967 -0.9035 -0.4304 -0.9614
17 N :dyy 0.0005 0.0041 -0.0327 -0.3967 -0.9035 0.4304 -0.9614
18 N :dzz 0.0008 0.0012 -0.0468 -0.5749 -0.6672 0.0000 -1.5094
19 N :fxxz -0.0002 0.0000 0.0036 0.0130 -0.0165 0.0012 0.0252
20 N :fyyz -0.0002 0.0000 0.0036 0.0130 -0.0165 -0.0012 0.0252
21 N :fzzz -0.0002 0.0001 0.0022 0.0097 -0.0119 0.0000 0.0171
22 N :fxxz 0.0000 0.0000 0.0476 0.1719 -0.2556 -0.0090 0.3353
23 N :fyyz 0.0000 0.0000 0.0476 0.1719 -0.2556 0.0090 0.3353
24 N :fzzz -0.0001 0.0003 0.0500 0.1943 -0.2851 0.0000 0.3832
25 N :g500 -0.0002 0.0005 -0.0005 -0.0049 -0.0110 -0.0329 -0.0138
26 N :g500 -0.0004 0.0010 -0.0010 -0.0099 -0.0220 -0.0000 -0.0276
27 N :g500 -0.0005 0.0011 -0.0016 -0.0128 -0.0177 -0.0328 -0.0352
28 N :g500 -0.0002 0.0005 -0.0005 -0.0049 -0.0110 0.0329 -0.0138
29 N :g500 -0.0005 0.0011 -0.0016 -0.0128 -0.0177 0.0328 -0.0352
30 N :g500 -0.0003 0.0005 -0.0016 -0.0096 -0.0021 -0.0000 -0.0248
Orbital 8 9 10 11 12
1 N :s 0.1446 0.0467 -0.0000 0.3184 -0.0000
2 N :s 0.8653 0.2819 -0.0000 0.7024 -0.0000
3 N :s -1.5113 -1.0932 0.0000 -4.2489 -0.0000
4 N :s -0.3756 0.9785 -0.0000 6.2917 0.0000
5 N :s 9.1835 0.6329 0.0000 2.8989 -0.0000
6 N :pz -0.3782 -0.2958 -0.0000 -0.3818 0.0000
7 N :pz -0.7165 -3.9556 0.0000 0.7161 -0.0000
8 N :pz 3.1599 16.0064 -0.0000 -3.4665 0.0000
9 N :pz -3.1159 -0.0776 -0.0000 0.4440 0.0000
10 N :dxx -0.0711 0.0018 0.1085 -0.1168 0.1231
11 N :dyy -0.0711 0.0018 -0.1085 -0.1168 -0.1231
12 N :dzz -0.0013 -0.0588 0.0000 -0.1510 0.0000
13 N :dxx -0.0074 -0.1715 -0.7860 -0.4323 -0.9128
14 N :dyy -0.0074 -0.1715 0.7860 -0.4323 0.9128
15 N :dzz -0.3056 0.0581 -0.0000 -0.0948 -0.0000
16 N :dxx -1.5732 -0.3765 0.1760 -1.1771 0.3130
17 N :dyy -1.5732 -0.3765 -0.1760 -1.1771 -0.3130
18 N :dzz -0.4172 -1.9455 0.0000 -1.5067 -0.0000
19 N :fxxz -0.0238 -0.0843 -0.0261 0.0413 0.0232
20 N :fyyz -0.0238 -0.0843 0.0261 0.0413 -0.0232
21 N :fzzz -0.0135 -0.0691 0.0000 0.0342 -0.0000
22 N :fxxz -0.3316 -1.5978 0.2946 0.5410 -0.2739
23 N :fyyz -0.3316 -1.5978 -0.2946 0.5410 0.2739
24 N :fzzz -0.3885 -1.7339 0.0000 0.6016 -0.0000
25 N :g500 -0.0231 -0.0020 0.0513 -0.0365 0.0586
26 N :g500 -0.0462 -0.0040 0.0000 -0.0730 0.0000
27 N :g500 -0.0310 -0.0255 0.0571 -0.0863 0.0532
28 N :g500 -0.0231 -0.0020 -0.0513 -0.0365 -0.0586
29 N :g500 -0.0310 -0.0255 -0.0571 -0.0863 -0.0532
30 N :g500 0.0002 -0.0170 0.0000 -0.0528 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6783 -0.3923 -0.2549 -0.7084 -0.0000 0.0482 -0.7560
2 N :px 0.0433 0.9133 -0.7439 -2.5509 0.0000 0.1843 2.4935
3 N :px -0.2208 -3.9466 3.1206 10.3773 -0.0000 -0.8310 -10.7508
4 N :px 0.1973 1.7968 -0.9393 -1.0301 0.0000 0.3570 1.1267
5 N :dxz 0.0002 -0.0036 0.1446 -0.0551 -0.0000 -0.2298 0.0026
6 N :dxz 0.0051 0.0310 -0.6241 0.2603 0.0000 1.9446 -0.0198
7 N :dxz 0.0117 -0.0162 1.1308 -0.4481 0.0000 -0.8004 0.0903
8 N :fxxx 0.0016 0.0234 -0.0182 -0.0592 0.0153 0.0035 0.0858
9 N :fxyy 0.0016 0.0234 -0.0182 -0.0592 -0.0459 0.0035 0.0858
10 N :fxzz 0.0012 0.0229 -0.0168 -0.0573 0.0000 0.0106 0.0863
11 N :fxxx 0.0241 0.4198 -0.3416 -1.1465 -0.1534 0.1190 1.5063
12 N :fxyy 0.0241 0.4198 -0.3416 -1.1465 0.4602 0.1190 1.5063
13 N :fxzz 0.0220 0.4203 -0.3318 -1.1629 0.0000 -0.0031 1.4744
14 N :g500 -0.0001 -0.0019 0.0540 -0.0219 -0.0008 -0.1014 -0.0009
15 N :g500 -0.0001 -0.0019 0.0540 -0.0219 0.0023 -0.1014 -0.0009
16 N :g500 -0.0000 -0.0019 0.0562 -0.0232 -0.0000 -0.1141 0.0040
Orbital 8 9 10
1 N :px 0.0630 -0.0000 0.6200
2 N :px 0.6931 -0.0000 -0.1257
3 N :px -2.6625 0.0000 -0.7970
4 N :px -0.1178 -0.0000 -0.2125
5 N :dxz 0.0908 0.0000 0.4527
6 N :dxz -0.6833 -0.0000 -1.9836
7 N :dxz 1.0106 0.0000 0.3483
8 N :fxxx 0.0014 0.0042 0.0291
9 N :fxyy 0.0014 -0.0126 0.0291
10 N :fxzz 0.0569 -0.0000 -0.1593
11 N :fxxx 0.4488 0.0003 0.0746
12 N :fxyy 0.4488 -0.0008 0.0746
13 N :fxzz -0.3482 -0.0000 0.0213
14 N :g500 0.0433 -0.1446 0.0482
15 N :g500 0.0433 0.4337 0.0482
16 N :g500 0.0198 0.0000 0.4098
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6783 -0.3923 -0.2549 -0.7084 0.0000 0.0482 -0.7560
2 N :py 0.0433 0.9133 -0.7439 -2.5509 -0.0000 0.1843 2.4935
3 N :py -0.2208 -3.9466 3.1206 10.3773 0.0000 -0.8310 -10.7508
4 N :py 0.1973 1.7968 -0.9393 -1.0301 -0.0000 0.3570 1.1267
5 N :dyz 0.0002 -0.0036 0.1446 -0.0551 -0.0000 -0.2298 0.0026
6 N :dyz 0.0051 0.0310 -0.6241 0.2603 0.0000 1.9446 -0.0198
7 N :dyz 0.0117 -0.0162 1.1308 -0.4481 -0.0000 -0.8004 0.0903
8 N :fxxy 0.0016 0.0234 -0.0182 -0.0592 -0.0459 0.0035 0.0858
9 N :fyyy 0.0016 0.0234 -0.0182 -0.0592 0.0153 0.0035 0.0858
10 N :fyzz 0.0012 0.0229 -0.0168 -0.0573 -0.0000 0.0106 0.0863
11 N :fxxy 0.0241 0.4198 -0.3416 -1.1465 0.4602 0.1190 1.5063
12 N :fyyy 0.0241 0.4198 -0.3416 -1.1465 -0.1534 0.1190 1.5063
13 N :fyzz 0.0220 0.4203 -0.3318 -1.1629 -0.0000 -0.0031 1.4744
14 N :g500 -0.0001 -0.0019 0.0540 -0.0219 0.0023 -0.1014 -0.0009
15 N :g500 -0.0001 -0.0019 0.0540 -0.0219 -0.0008 -0.1014 -0.0009
16 N :g500 -0.0000 -0.0019 0.0562 -0.0232 -0.0000 -0.1141 0.0040
Orbital 8 9 10
1 N :py 0.0630 -0.0000 0.6200
2 N :py 0.6931 -0.0000 -0.1257
3 N :py -2.6625 0.0000 -0.7970
4 N :py -0.1178 -0.0000 -0.2125
5 N :dyz 0.0908 0.0000 0.4527
6 N :dyz -0.6833 -0.0000 -1.9836
7 N :dyz 1.0106 0.0000 0.3483
8 N :fxxy 0.0014 -0.0126 0.0291
9 N :fyyy 0.0014 0.0042 0.0291
10 N :fyzz 0.0569 -0.0000 -0.1593
11 N :fxxy 0.4488 -0.0008 0.0746
12 N :fyyy 0.4488 0.0003 0.0746
13 N :fyzz -0.3482 -0.0000 0.0213
14 N :g500 0.0433 0.4337 0.0482
15 N :g500 0.0433 -0.1446 0.0482
16 N :g500 0.0198 0.0000 0.4098
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1600 0.2171 -0.2462 0.0000 0.0703 0.7670 1.8890
2 N :dxy -0.7089 -1.5720 1.8257 -0.0000 -0.3625 -2.6103 -6.0058
3 N :dxy 0.8607 0.3519 -0.6261 0.0000 0.0653 0.1953 0.6614
4 N :fxyz -0.0024 -0.0522 -0.0464 0.0000 -0.0975 -0.7877 0.3011
5 N :fxyz 0.0180 0.5892 0.5478 -0.0000 -0.0215 0.4168 -0.1906
6 N :g500 0.0658 0.1026 -0.1172 0.2042 -0.0405 0.2694 0.5677
7 N :g500 0.0658 0.1026 -0.1172 -0.2042 -0.0405 0.2694 0.5677
8 N :g500 0.0657 0.1142 -0.1064 0.0000 0.5008 0.1884 0.5948
Orbital 8
1 N :dxy -2.9319
2 N :dxy 16.3713
3 N :dxy -1.0681
4 N :fxyz -0.0346
5 N :fxyz 0.0434
6 N :g500 -1.7861
7 N :g500 -1.7861
8 N :g500 -1.7753
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.38 seconds
Date and time (Linux) : Fri Jan 24 13:56:38 2020
Host name : nazare116
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8222
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.8218
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -109.2349648929064188
Iter. 1: Coupled cluster CC2 energy : -109.2285619397651004
Iter. 2: Coupled cluster CC2 energy : -109.2918213902244844
Iter. 3: Coupled cluster CC2 energy : -109.3177300867878756
Iter. 4: Coupled cluster CC2 energy : -109.3191399783822817
Iter. 5: Coupled cluster CC2 energy : -109.3195864637997801
Iter. 6: Coupled cluster CC2 energy : -109.3195045373994958
Iter. 7: Coupled cluster CC2 energy : -109.3195215879164266
Iter. 8: Coupled cluster CC2 energy : -109.3195338977310627
Iter. 9: Coupled cluster CC2 energy : -109.3195301680300275
Iter. 10: Coupled cluster CC2 energy : -109.3195311766702105
Iter. 11: Coupled cluster CC2 energy : -109.3195306636232971
Iter. 12: Coupled cluster CC2 energy : -109.3195307113883246
Iter. 13: Coupled cluster CC2 energy : -109.3195307051059189
CC2 energy converged to within 0.10D-07 is -109.319530705106
Final 2-norm of the CC vector function: 1.85750048D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4858660686
Total MP2 energy: -109.2349648929
Total CC2 energy: -109.3195307051
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5419319826 14.7467193934
2 0.5510522072 14.9948933307
3 0.5878252146 15.9955377635
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.777598722535870
@@ 1 2 -108.768478497875449
@@ 1 3 -108.731705490479413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3598 %
Double Excitation Contribution : 18.6402 %
||T1||/||T2|| : 2.0892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.701750 |
| 5 5 | 1 1 | 85 | | -0.481801 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | -0.088596 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.166613 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.166613 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.142860 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.099334 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.099334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9100
Printed all single excitations greater than 0.180399
Printed all double excitations greater than 0.086349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8217 %
Double Excitation Contribution : 15.1783 %
||T1||/||T2|| : 2.3640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.654334 |
| 5 5 | 1 1 | 85 | | -0.613137 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 29 1 | 14862 | -0.094730 |
| 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | -0.081561 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 14919 | 0.104521 |
| 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | -0.108473 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | -0.132244 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | 16081 | 0.086033 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | -0.108473 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.132244 |
| 7 5 3 1 | 1 2 1 2 | 73 30 | 17113 | 0.086033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.184197
Printed all double excitations greater than 0.077919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.6543 %
Double Excitation Contribution : 42.3457 %
||T1||/||T2|| : 1.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.251175 |
| 2 2 | 1 1 | 55 | | 0.439285 |
| 3 3 | 1 1 | 70 | | 0.439283 |
| 5 5 | 1 1 | 85 | | -0.258406 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.267679 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.456714 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.267677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9315
Printed all single excitations greater than 0.151861
Printed all double excitations greater than 0.130147
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5014548726 13.6452812032
2 0.5401474986 14.6981611151
3 0.6094728670 16.5846003504
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.818075832471337
@@ 1 2 -108.779383206481654
@@ 1 3 -108.710057838072331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7312 %
Double Excitation Contribution (+/-): 2.0689 % / 4.1999 %
||T1||/||T2|| : 3.8668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.415084 |
| 5 5 | 1 1 | 85 | | 0.851494 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.071387 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.073261 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.095177 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.071387 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.073261 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.095177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193630
Printed all double excitations greater than 0.050075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9853 %
Double Excitation Contribution (+/-): 1.6310 % / 2.3837 %
||T1||/||T2|| : 4.8896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.870633 |
| 5 5 | 1 1 | 85 | | 0.348461 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.040652 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.040652 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | (+) 16081 | -0.048479 |
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 16081 | -0.048135 |
| 7 5 3 1 | 1 2 1 2 | 73 30 | (+) 17113 | -0.048479 |
| 7 5 3 1 | 1 2 1 2 | 73 30 | (-) 17113 | -0.048135 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | -0.045347 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.053454 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.053454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.195944
Printed all double excitations greater than 0.040073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2425 %
Double Excitation Contribution (+/-): 12.0628 % / 1.6947 %
||T1||/||T2|| : 2.5037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.617816 |
| 3 3 | 1 1 | 70 | | -0.617816 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.326622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.185734
Printed all double excitations greater than 0.074182
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4455076104 12.1228787543
2 0.5881884657 16.0054223268
3 0.6341245656 17.2554071920
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.874023094733204
@@ 2 2 -108.731342239451735
@@ 2 3 -108.685406139488947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.0049 %
Double Excitation Contribution : 29.9951 %
||T1||/||T2|| : 1.5277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.215156 |
| 6 5 | 1 1 | 66 | | -0.785999 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.251912 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | -0.198935 |
| 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | -0.151516 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.151324 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.301282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.167338
Printed all double excitations greater than 0.109536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2019 %
Double Excitation Contribution : 6.7981 %
||T1||/||T2|| : 3.7027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.960730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.069619 |
| 6 5 1 1 | 6 19 1 2 | 6 47 | 17270 | -0.072520 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.113650 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.106641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.193082
Printed all double excitations greater than 0.052146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9765 %
Double Excitation Contribution : 12.0235 %
||T1||/||T2|| : 2.7050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.841731 |
| 6 5 | 1 1 | 66 | | 0.368963 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.099150 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.112127 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.103570 |
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.098665 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.078137 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.112309 |
| 2 5 5 1 | 7 24 1 1 | 75 24 | 15430 | 0.070753 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.074807 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.078987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.187592
Printed all double excitations greater than 0.069350
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4082629659 11.1094004230
2 0.5726697344 15.5831361674
3 0.6182717937 16.8240313240
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.911267739233821
@@ 2 2 -108.746860970735852
@@ 2 3 -108.701258911426251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4475 %
Double Excitation Contribution (+/-): 1.8991 % / 5.6534 %
||T1||/||T2|| : 3.4987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | -0.939442 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 13 1 2 1 | 29 1 | (-) 13475 | 0.060007 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.095909 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.119156 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | (-) 13503 | 0.059191 |
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.073281 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (+) 13519 | -0.057457 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | 0.084476 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.100152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.192299
Printed all double excitations greater than 0.054964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7731 %
Double Excitation Contribution (+/-): 0.7186 % / 1.5084 %
||T1||/||T2|| : 6.6261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.964723 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 19 1 2 | 6 47 | (+) 17270 | -0.033116 |
| 6 5 1 1 | 6 19 1 2 | 6 47 | (-) 17270 | 0.033898 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | 0.046904 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | -0.046776 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | 0.050314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8830 %
Double Excitation Contribution (+/-): 1.6481 % / 4.4690 %
||T1||/||T2|| : 3.9176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.883592 |
| 6 5 | 1 1 | 66 | | 0.280234 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.086323 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.086086 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.055824 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.125175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.193786
Printed all double excitations greater than 0.049465
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4455076182 12.1228789663
2 0.5881884980 16.0054232065
3 0.6341242752 17.2553992896
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.874023086941975
@@ 3 2 -108.731342207123447
@@ 3 3 -108.685406429896958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.0044 %
Double Excitation Contribution : 29.9956 %
||T1||/||T2|| : 1.5277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.215150 |
| 7 5 | 1 1 | 66 | | -0.785997 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.301290 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | -0.151323 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | -0.151518 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.198934 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.251912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.167337
Printed all double excitations greater than 0.109536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2019 %
Double Excitation Contribution : 6.7981 %
||T1||/||T2|| : 3.7027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.960731 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.069619 |
| 7 6 1 2 | 13 2 1 1 | 13 58 | 18190 | -0.072521 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.106641 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.113649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.193082
Printed all double excitations greater than 0.052146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9758 %
Double Excitation Contribution : 12.0242 %
||T1||/||T2|| : 2.7049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.841731 |
| 7 5 | 1 1 | 66 | | -0.368957 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.112317 |
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.098668 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.112127 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | -0.078139 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | -0.103572 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.099153 |
| 3 5 5 1 | 7 24 1 1 | 75 24 | 15430 | -0.070754 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.078988 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.074809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.187591
Printed all double excitations greater than 0.069352
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4082612624 11.1093540681
2 0.5726696853 15.5831348314
3 0.6182725985 16.8240532241
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.911269442746743
@@ 3 2 -108.746861019832380
@@ 3 3 -108.701258106612855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4475 %
Double Excitation Contribution (+/-): 1.8992 % / 5.6533 %
||T1||/||T2|| : 3.4987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.939443 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 13 1 2 1 | 29 1 | (-) 13475 | -0.060010 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.100142 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.084478 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | -0.073277 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.059195 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.119159 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.095908 |
| 6 6 3 1 | 9 8 1 2 | 41 24 | (+) 24320 | -0.057459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.192299
Printed all double excitations greater than 0.054964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7731 %
Double Excitation Contribution (+/-): 0.7186 % / 1.5084 %
||T1||/||T2|| : 6.6261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.964722 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 13 2 1 1 | 13 58 | (+) 18190 | -0.033116 |
| 7 6 1 2 | 13 2 1 1 | 13 58 | (-) 18190 | 0.033898 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | 0.050314 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | 0.046903 |
| 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | 0.046775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197761
Printed all double excitations greater than 0.029846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8833 %
Double Excitation Contribution (+/-): 1.6481 % / 4.4686 %
||T1||/||T2|| : 3.9177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.883596 |
| 7 5 | 1 1 | 66 | | 0.280239 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.125154 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.055823 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.086087 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.086322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.193787
Printed all double excitations greater than 0.049464
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
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 0.6067493893 16.5104907505
2 0.6154656597 16.7476725334
3 0.7419811972 20.1903354343
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.712781315840047
@@ 4 2 -108.704065045431548
@@ 4 3 -108.577549507878501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8983 %
Double Excitation Contribution : 49.1017 %
||T1||/||T2|| : 1.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.488609 |
| 3 2 | 1 1 | 17 | | -0.488608 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.351537 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.303838 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.303838 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.351537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.142686
Printed all double excitations greater than 0.140145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.6545 %
Double Excitation Contribution : 48.3455 %
||T1||/||T2|| : 1.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.492451 |
| 3 2 | 1 1 | 17 | | 0.492439 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.326298 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.326299 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.326308 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.326309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.143742
Printed all double excitations greater than 0.139062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0273 %
Double Excitation Contribution : 99.9727 %
||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 | 36 | | 0.011291 |
| 3 2 | 5 1 | 21 | | -0.011289 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.499920 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.499939 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.499937 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.499926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003304
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
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 0.6141150804 16.7109214024
2 0.6144930411 16.7212062361
3 0.7425114238 20.2047636334
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.705415624685912
@@ 4 2 -108.705037663990822
@@ 4 3 -108.577019281301588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7361 %
Double Excitation Contribution (+/-): 0.9983 % / 16.2656 %
||T1||/||T2|| : 2.1892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.624022 |
| 3 2 | 1 1 | 17 | | 0.623773 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.203545 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.170944 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.171012 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.203639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.181919
Printed all double excitations greater than 0.083100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0956 %
Double Excitation Contribution (+/-): 0.9896 % / 18.9148 %
||T1||/||T2|| : 2.0060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.613490 |
| 3 2 | 1 1 | 17 | | 0.613040 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.233508 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.169506 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.169630 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.233655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.178992
Printed all double excitations greater than 0.089229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0373 %
Double Excitation Contribution (+/-): 0.0001 % / 99.9626 %
||T1||/||T2|| : 0.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.004610 |
| 2 3 | 2 1 | 33 | | -0.005786 |
| 2 3 | 5 1 | 36 | | 0.010349 |
| 3 2 | 1 1 | 17 | | 0.004612 |
| 3 2 | 2 1 | 18 | | -0.005794 |
| 3 2 | 5 1 | 21 | | 0.010349 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.455976 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.540536 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.540207 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.455748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003861
Printed all double excitations greater than 0.199963
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3168541253 8.6220393426
2 0.3486064506 9.4860640648
3 0.4095991427 11.1457596442
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.002676579787078
@@ 5 2 -108.970924254524604
@@ 5 3 -108.909931562400558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1962 %
Double Excitation Contribution : 3.8038 %
||T1||/||T2|| : 5.0288
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 | 57 | | 0.689741 |
| 7 3 | 1 1 | 73 | | -0.689741 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.046024 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.046024 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052357 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.052357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196159
Printed all double excitations greater than 0.039007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6632 %
Double Excitation Contribution : 5.3368 %
||T1||/||T2|| : 4.2116
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 | | 0.712402 |
| 6 2 | 1 1 | 57 | | -0.453187 |
| 7 3 | 1 1 | 73 | | -0.453187 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.077606 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.079457 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.079457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194590
Printed all double excitations greater than 0.046203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5861 %
Double Excitation Contribution : 7.4139 %
||T1||/||T2|| : 3.5339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.196803 |
| 5 1 | 1 2 | 29 | | 0.931549 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.115850 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.114159 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.114159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.192443
Printed all double excitations greater than 0.054457
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1861076122 5.0642457399
2 0.2385761839 6.4919882038
3 0.3171456947 8.6299733492
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.133423092910178
@@ 5 2 -109.080954521192851
@@ 5 3 -109.002385010398456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1366 %
Double Excitation Contribution (+/-): 0.3050 % / 0.5585 %
||T1||/||T2|| : 10.7152
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 | 57 | | 0.683215 |
| 7 3 | 1 1 | 73 | | 0.683215 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.018921 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.018921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0919 %
Double Excitation Contribution (+/-): 0.2332 % / 0.6749 %
||T1||/||T2|| : 10.4461
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 | 57 | | 0.696560 |
| 7 3 | 1 1 | 73 | | -0.696560 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.020082 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.020082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4155 %
Double Excitation Contribution (+/-): 0.5151 % / 1.0694 %
||T1||/||T2|| : 7.8812
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 | | 0.949817 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043083 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043083 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035627 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025175
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2697403696 7.3400088336
2 0.4026709913 10.9572350554
3 0.6086032622 16.5609372004
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.049790335526509
@@ 6 2 -108.916859713771302
@@ 6 3 -108.710927442860040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9314 %
Double Excitation Contribution : 7.0686 %
||T1||/||T2|| : 3.6259
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 | | 0.946777 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.092393 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.131110 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.109215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192802
Printed all double excitations greater than 0.053174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5388 %
Double Excitation Contribution : 3.4612 %
||T1||/||T2|| : 5.2813
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 | 33 | | 0.965567 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.037946 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.042638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196508
Printed all double excitations greater than 0.037209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9575 %
Double Excitation Contribution : 22.0425 %
||T1||/||T2|| : 1.8806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.206102 |
| 6 1 | 1 1 | 1 | | -0.777752 |
| 6 1 | 1 2 | 17 | | 0.290707 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | -0.128856 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.300941 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.216913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.176587
Printed all double excitations greater than 0.093899
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2358675974 6.4182838161
2 0.3614958632 9.8368028242
3 0.6034362059 16.4203344440
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.083663107686490
@@ 6 2 -108.958034841891248
@@ 6 3 -108.716094499241663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0460 %
Double Excitation Contribution (+/-): 0.6015 % / 1.3525 %
||T1||/||T2|| : 7.0836
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 | | 0.967998 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.035386 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.034700 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040935 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.052558 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029955 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.041174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9882 %
Double Excitation Contribution (+/-): 0.2474 % / 0.7644 %
||T1||/||T2|| : 9.8910
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 | 33 | | 0.968506 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.008053 |
| 5 2 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.004452 |
| 5 2 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004038 |
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007977 |
| 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | -0.005463 |
| 5 2 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.004405 |
| 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.004562 |
| 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | 0.011300 |
| 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | 0.015934 |
| 5 2 1 1 | 5 6 1 2 | 5 21 | (-) 2305 | 0.008516 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.009265 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.013732 |
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007977 |
| 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.004562 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004604 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.017901 |
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004489 |
| 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | -0.006376 |
| 7 2 3 1 | 12 6 1 2 | 84 21 | (-) 2384 | -0.004704 |
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.008766 |
| 7 2 3 1 | 14 6 1 2 | 86 21 | (-) 2386 | -0.004783 |
| 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | 0.009442 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.004893 |
| 1 2 5 1 | 10 8 1 2 | 98 23 | (-) 2628 | 0.004530 |
| 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | -0.005125 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.018250 |
| 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | 0.004529 |
| 5 1 1 2 | 21 11 2 1 | 49 41 | (-) 4649 | -0.004783 |
| 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | -0.005814 |
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.007357 |
| 5 1 1 2 | 1 22 1 1 | 1 52 | (+) 5866 | -0.004556 |
| 5 1 1 2 | 1 22 1 1 | 1 52 | (-) 5866 | -0.005089 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | 0.011783 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | 0.013497 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | 0.016973 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | 0.017572 |
| 5 1 1 2 | 4 22 1 1 | 4 52 | (+) 5869 | 0.009223 |
| 5 1 1 2 | 4 22 1 1 | 4 52 | (-) 5869 | 0.011335 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.013792 |
| 5 1 1 2 | 16 24 1 1 | 16 54 | (-) 6111 | -0.004447 |
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.006456 |
| 6 1 2 2 | 6 14 1 1 | 62 44 | (-) 5007 | 0.004431 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | 0.009756 |
| 7 1 3 2 | 13 10 1 1 | 85 40 | (-) 4570 | -0.004716 |
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | 0.012472 |
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | 0.017038 |
| 7 1 3 2 | 16 10 1 1 | 88 40 | (-) 4573 | 0.009492 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.007808 |
| 7 1 3 2 | 8 22 1 1 | 80 52 | (+) 5945 | -0.004854 |
| 7 1 3 2 | 8 22 1 1 | 80 52 | (-) 5945 | -0.004887 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | -0.005808 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | -0.006401 |
| 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.004648 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.010239 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.010408 |
| 5 4 1 3 | 6 6 2 1 | 34 63 | (-) 7164 | -0.004213 |
| 5 4 1 3 | 19 8 2 1 | 47 65 | (-) 7407 | -0.004052 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.015685 |
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.004500 |
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.004461 |
| 6 1 1 1 | 1 17 2 2 | 17 44 | (-) 12901 | 0.004078 |
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004884 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.006364 |
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.004549 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.004234 |
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.005007 |
| 6 1 1 1 | 6 18 2 2 | 22 45 | (-) 12989 | 0.004511 |
| 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | 0.006077 |
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | 0.007649 |
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005211 |
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | -0.005892 |
| 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.004316 |
| 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | -0.004195 |
| 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | 0.004597 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010210 |
| 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | -0.011504 |
| 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | -0.012326 |
| 5 1 2 1 | 16 17 1 2 | 48 44 | (-) 12932 | -0.004555 |
| 5 1 2 1 | 17 17 1 2 | 49 44 | (+) 12933 | -0.008953 |
| 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | 0.004379 |
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.004459 |
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | -0.004316 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.004895 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | 0.007520 |
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.006143 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.005198 |
| 2 1 5 1 | 10 18 1 2 | 78 45 | (+) 13045 | 0.004278 |
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007635 |
| 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.006572 |
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.005892 |
| 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | 0.005135 |
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004884 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | 0.004930 |
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | 0.006750 |
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.007651 |
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.004693 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.008627 |
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.004547 |
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.004578 |
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.005471 |
| 7 4 2 2 | 15 2 1 1 | 31 32 | (-) 24860 | 0.004961 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.009079 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.004169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.004024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6289 %
Double Excitation Contribution (+/-): 1.0864 % / 4.2847 %
||T1||/||T2|| : 4.1974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.911635 |
| 6 1 | 1 2 | 17 | | 0.240739 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.078979 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.074760 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.122798 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.072142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.194555
Printed all double excitations greater than 0.046351
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2697403696 7.3400088336
2 0.4026709913 10.9572350554
3 0.6086032622 16.5609372004
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.049790335526509
@@ 7 2 -108.916859713771302
@@ 7 3 -108.710927442860054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9314 %
Double Excitation Contribution : 7.0686 %
||T1||/||T2|| : 3.6259
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 | | 0.946777 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.092393 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.109215 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.131110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192802
Printed all double excitations greater than 0.053174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5388 %
Double Excitation Contribution : 3.4612 %
||T1||/||T2|| : 5.2813
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 | 41 | | 0.965567 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.037946 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.042638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196508
Printed all double excitations greater than 0.037209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9575 %
Double Excitation Contribution : 22.0425 %
||T1||/||T2|| : 1.8806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.206102 |
| 7 1 | 1 1 | 1 | | -0.777752 |
| 7 1 | 1 2 | 17 | | 0.290707 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | -0.128856 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.216913 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.300941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.176587
Printed all double excitations greater than 0.093899
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2358675974 6.4182838161
2 0.3614958632 9.8368028242
3 0.6034362059 16.4203344440
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.083663107686490
@@ 7 2 -108.958034841891234
@@ 7 3 -108.716094499241663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0460 %
Double Excitation Contribution (+/-): 0.6015 % / 1.3525 %
||T1||/||T2|| : 7.0836
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 | | 0.967998 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.035386 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | 0.034700 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.041174 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.052558 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040935 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9882 %
Double Excitation Contribution (+/-): 0.2474 % / 0.7644 %
||T1||/||T2|| : 9.8910
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 | 41 | | 0.968506 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.008053 |
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007977 |
| 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004562 |
| 5 3 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.004452 |
| 5 3 1 1 | 12 1 2 1 | 40 1 | (-) 40 | -0.004038 |
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007977 |
| 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | -0.005463 |
| 5 3 1 1 | 17 1 2 1 | 45 1 | (-) 45 | -0.004405 |
| 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | -0.004562 |
| 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | 0.009442 |
| 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | 0.011300 |
| 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | 0.015934 |
| 5 3 1 1 | 13 6 1 2 | 13 21 | (-) 2313 | 0.008516 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.009265 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.013732 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004604 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.017901 |
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004489 |
| 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.006376 |
| 1 3 5 1 | 4 6 1 2 | 92 21 | (-) 2392 | -0.004704 |
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.008766 |
| 1 3 5 1 | 6 6 1 2 | 94 21 | (-) 2394 | -0.004783 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.004893 |
| 1 3 5 1 | 18 8 1 2 | 106 23 | (-) 2636 | 0.004530 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.009079 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.013792 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | 0.009756 |
| 5 1 1 3 | 9 14 1 1 | 9 52 | (-) 5874 | -0.004716 |
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | 0.012472 |
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | 0.017038 |
| 5 1 1 3 | 12 14 1 1 | 12 52 | (-) 5877 | 0.009492 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.018250 |
| 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | 0.004529 |
| 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.004648 |
| 5 1 1 3 | 14 25 2 1 | 42 63 | (-) 7172 | -0.004213 |
| 5 1 1 3 | 27 27 2 1 | 55 65 | (-) 7415 | -0.004052 |
| 6 1 2 3 | 1 3 1 1 | 57 41 | (-) 4657 | -0.004887 |
| 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | -0.006401 |
| 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | -0.005125 |
| 7 1 3 3 | 16 14 1 1 | 88 52 | (-) 5953 | -0.004783 |
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.007357 |
| 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.010408 |
| 1 1 5 3 | 5 2 1 1 | 93 40 | (-) 4578 | -0.005089 |
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | 0.013497 |
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | 0.017572 |
| 1 1 5 3 | 8 2 1 1 | 96 40 | (-) 4581 | 0.011335 |
| 1 1 5 3 | 20 4 1 1 | 108 42 | (-) 4823 | -0.004447 |
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.006456 |
| 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | -0.005814 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.007808 |
| 1 1 5 3 | 5 17 1 1 | 93 55 | (-) 6303 | 0.004431 |
| 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | 0.005135 |
| 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | 0.004930 |
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004884 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.015685 |
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.004500 |
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.005892 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010210 |
| 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | 0.004597 |
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.004461 |
| 3 1 5 1 | 15 27 1 2 | 83 54 | (-) 18279 | 0.004078 |
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004884 |
| 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | -0.011504 |
| 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | -0.012326 |
| 7 2 1 2 | 15 1 2 1 | 31 55 | (-) 18310 | -0.004555 |
| 7 2 1 2 | 16 1 2 1 | 32 55 | (+) 18311 | -0.008953 |
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.004549 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.004234 |
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.005007 |
| 7 2 1 2 | 5 2 1 1 | 5 56 | (-) 18367 | 0.004511 |
| 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | 0.004379 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.004459 |
| 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | 0.006077 |
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005211 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | -0.004316 |
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | 0.005892 |
| 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.004316 |
| 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | -0.004195 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.004895 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | 0.007520 |
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.006143 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.005198 |
| 5 2 3 2 | 21 2 1 1 | 61 56 | (+) 18423 | 0.004278 |
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007635 |
| 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.006572 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.006364 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | -0.006750 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | 0.007649 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.004169 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.008627 |
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.004547 |
| 7 1 2 2 | 1 19 1 1 | 17 49 | (+) 25798 | 0.004854 |
| 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | 0.005808 |
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.004578 |
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.007651 |
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.004693 |
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.010239 |
| 6 1 3 2 | 7 25 1 1 | 39 55 | (-) 26156 | 0.004961 |
| 4 1 5 2 | 2 17 1 1 | 50 47 | (+) 25719 | 0.004556 |
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | -0.011783 |
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | -0.016973 |
| 4 1 5 2 | 5 17 1 1 | 53 47 | (+) 25722 | -0.009223 |
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.005471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.004024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6289 %
Double Excitation Contribution (+/-): 1.0864 % / 4.2847 %
||T1||/||T2|| : 4.1974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.911635 |
| 7 1 | 1 2 | 17 | | 0.240739 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.078979 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.072142 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.122798 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.074760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.194555
Printed all double excitations greater than 0.046351
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2835916205 7.7169205430
2 0.3168544042 8.6220469313
3 0.7545783189 20.5331205514
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.035939084649442
@@ 8 2 -109.002676300905790
@@ 8 3 -108.564952386231454
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8455 %
Double Excitation Contribution : 3.1545 %
||T1||/||T2|| : 5.5408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.690847 |
| 7 2 | 1 1 | 17 | | 0.690848 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.042543 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.038134 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.042543 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.038134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196820
Printed all double excitations greater than 0.035522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1962 %
Double Excitation Contribution : 3.8038 %
||T1||/||T2|| : 5.0289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.689741 |
| 7 2 | 1 1 | 17 | | 0.689741 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.044531 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.044529 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.052356 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.052356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196159
Printed all double excitations greater than 0.039006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9583 %
Double Excitation Contribution : 10.0417 %
||T1||/||T2|| : 2.9931
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 | 34 | | 0.663054 |
| 7 2 | 2 1 | 18 | | 0.663206 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.101478 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.116323 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.101455 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.116334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.189693
Printed all double excitations greater than 0.063377
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2385739804 6.4919282424
2 0.2799970148 7.6191063470
3 0.7534083013 20.5012827534
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.080956724733738
@@ 8 2 -109.039533690319757
@@ 8 3 -108.566122403814987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0919 %
Double Excitation Contribution (+/-): 0.2331 % / 0.6749 %
||T1||/||T2|| : 10.4463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.696549 |
| 7 2 | 1 1 | 17 | | 0.696571 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.021126 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.021133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8163 %
Double Excitation Contribution (+/-): 0.2765 % / 0.9072 %
||T1||/||T2|| : 9.1366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.697656 |
| 7 2 | 1 1 | 17 | | 0.697663 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.024786 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.024785 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025904 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1097 %
Double Excitation Contribution (+/-): 0.6756 % / 2.2147 %
||T1||/||T2|| : 5.7964
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 | 34 | | 0.686257 |
| 7 2 | 2 1 | 18 | | 0.686118 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.046135 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.053621 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.046159 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.053594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.034002
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.3195307051059189
Iter. 1: Coupled cluster CCSD energy : -108.7180921903180320
Iter. 2: Coupled cluster CCSD energy : -109.0109354152966716
Iter. 3: Coupled cluster CCSD energy : -109.0156086295597646
Iter. 4: Coupled cluster CCSD energy : -109.0275468525069584
Iter. 5: Coupled cluster CCSD energy : -109.0360529750120264
Iter. 6: Coupled cluster CCSD energy : -109.0407890113548319
Iter. 7: Coupled cluster CCSD energy : -109.0418788324726620
Iter. 8: Coupled cluster CCSD energy : -109.0424081618809424
Iter. 9: Coupled cluster CCSD energy : -109.0425648049470908
Iter. 10: Coupled cluster CCSD energy : -109.0424612901730086
Iter. 11: Coupled cluster CCSD energy : -109.0424965519553808
Iter. 12: Coupled cluster CCSD energy : -109.0424992213834088
Iter. 13: Coupled cluster CCSD energy : -109.0425010575901297
Iter. 14: Coupled cluster CCSD energy : -109.0425014980054357
Iter. 15: Coupled cluster CCSD energy : -109.0425034492682954
Iter. 16: Coupled cluster CCSD energy : -109.0425041248316802
Iter. 17: Coupled cluster CCSD energy : -109.0425043441239552
Iter. 18: Coupled cluster CCSD energy : -109.0425041632830983
Iter. 19: Coupled cluster CCSD energy : -109.0425042779359615
Iter. 20: Coupled cluster CCSD energy : -109.0425043023939082
Iter. 21: Coupled cluster CCSD energy : -109.0425043331931647
Iter. 22: Coupled cluster CCSD energy : -109.0425043415677351
CCSD energy converged to within 0.10D-07 is -109.042504341568
Final 2-norm of the CC vector function: 2.13284153D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4858660686
Total RSTAR energy: -109.3195307051
Total CCSD energy: -109.0425043416
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1954210118 5.3176762349
2 0.2629967572 7.1565058061
3 0.3216191748 8.7517029345
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.847083329762171
@@ 1 2 -108.779507584370165
@@ 1 3 -108.720885166778515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1484 %
Double Excitation Contribution : 98.8516 %
||T1||/||T2|| : 0.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.065289 |
| 2 2 | 2 1 | 56 | | -0.026525 |
| 3 3 | 1 1 | 70 | | -0.065288 |
| 3 3 | 2 1 | 71 | | -0.026526 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400473 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.215511 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400474 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.704529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.021433
Printed all double excitations greater than 0.198848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0381 %
Double Excitation Contribution : 99.9619 %
||T1||/||T2|| : 0.0195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 59 | | -0.013192 |
| 2 2 | 11 1 | 65 | | 0.003994 |
| 3 3 | 5 1 | 74 | | -0.013192 |
| 3 3 | 11 1 | 80 | | 0.003994 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.282966 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.565926 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.282959 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.282961 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.565925 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.282963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.003902
Printed all double excitations greater than 0.199962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0030 %
Double Excitation Contribution : 93.9970 %
||T1||/||T2|| : 0.2527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.156982 |
| 2 2 | 2 1 | 56 | | -0.055716 |
| 3 3 | 1 1 | 70 | | 0.156982 |
| 3 3 | 2 1 | 71 | | 0.055717 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.224604 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.224605 |
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.601265 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.601272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.049002
Printed all double excitations greater than 0.193904
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3409865274 9.2787154085
2 0.3899521985 10.6111390969
3 0.4992858429 13.5862589018
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.701517814130639
@@ 1 2 -108.652552143066998
@@ 1 3 -108.543218498663961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4425 %
Double Excitation Contribution (+/-): 0.1515 % / 96.4060 %
||T1||/||T2|| : 0.1888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.172031 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.666625 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.666625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.037108
Printed all double excitations greater than 0.196527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5618 %
Double Excitation Contribution (+/-): 65.0876 % / 29.3507 %
||T1||/||T2|| : 0.2427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.057052 |
| 5 5 | 1 1 | 85 | | -0.213892 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.283478 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.368302 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.283478 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.368302 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.687055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.047167
Printed all double excitations greater than 0.194359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4737 %
Double Excitation Contribution (+/-): 0.9350 % / 3.5913 %
||T1||/||T2|| : 4.5927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.512683 |
| 5 5 | 1 1 | 85 | | 0.789409 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.066135 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.060788 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.066135 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.060788 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.079258 |
| 5 6 2 1 | 1 1 1 1 | 33 1 | (-) 21654 | -0.061809 |
| 5 7 3 1 | 1 1 1 1 | 41 1 | (-) 25432 | -0.061809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.195421
Printed all double excitations greater than 0.042550
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3100924015 8.4380434786
2 0.3418499627 9.3022106778
3 0.3961567879 10.7799745622
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.732411940038887
@@ 2 2 -108.700654378846082
@@ 2 3 -108.646347553695719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5012 %
Double Excitation Contribution : 89.4988 %
||T1||/||T2|| : 0.3425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.106279 |
| 6 5 | 1 1 | 66 | | -0.296108 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.198115 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.706608 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.529169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.064811
Printed all double excitations greater than 0.189208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0347 %
Double Excitation Contribution : 99.9653 %
||T1||/||T2|| : 0.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 33 | | 0.005620 |
| 1 2 | 8 1 | 38 | | 0.008230 |
| 2 1 | 5 2 | 20 | | -0.010949 |
| 4 3 | 1 1 | 58 | | -0.005608 |
| 4 3 | 2 1 | 59 | | -0.008229 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.461001 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.460988 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.461000 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.461003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.003728
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7311 %
Double Excitation Contribution : 96.2689 %
||T1||/||T2|| : 0.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.053899 |
| 2 1 | 1 2 | 16 | | 0.054735 |
| 6 5 | 1 1 | 66 | | 0.171947 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.379429 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.803284 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.268863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.038632
Printed all double excitations greater than 0.196233
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2608924254 7.0992440245
2 0.3275292271 8.9125236374
3 0.3329225607 9.0592837120
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.781611916186833
@@ 2 2 -108.714975114510423
@@ 2 3 -108.709581780843152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9986 %
Double Excitation Contribution (+/-): 3.0377 % / 94.9637 %
||T1||/||T2|| : 0.1428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.122230 |
| 2 1 | 2 2 | 17 | | 0.043918 |
| 2 1 | 3 2 | 18 | | 0.039254 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.207337 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619660 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.642753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9266
Printed all single excitations greater than 0.028274
Printed all double excitations greater than 0.197991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5441 %
Double Excitation Contribution (+/-): 25.3794 % / 46.0765 %
||T1||/||T2|| : 0.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | -0.518289 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.492330 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.500081 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.255807 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.295569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.106853
Printed all double excitations greater than 0.169063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2445 %
Double Excitation Contribution (+/-): 0.1520 % / 99.6035 %
||T1||/||T2|| : 0.0495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 33 | | -0.026386 |
| 1 2 | 8 1 | 38 | | -0.011450 |
| 1 2 | 9 1 | 39 | | 0.010513 |
| 2 1 | 5 2 | 20 | | -0.022246 |
| 4 3 | 1 1 | 58 | | 0.026388 |
| 4 3 | 2 1 | 59 | | 0.011450 |
| 4 3 | 3 1 | 60 | | 0.010514 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.477881 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.477874 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.477877 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.477874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.009889
Printed all double excitations greater than 0.199755
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3100925400 8.4380472472
2 0.3418499880 9.3022113649
3 0.3961566688 10.7799713232
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.732411801545396
@@ 3 2 -108.700654353594629
@@ 3 3 -108.646347672725355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5012 %
Double Excitation Contribution : 89.4988 %
||T1||/||T2|| : 0.3425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.106279 |
| 7 5 | 1 1 | 66 | | -0.296108 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.706608 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.198116 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.529168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.064811
Printed all double excitations greater than 0.189208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0347 %
Double Excitation Contribution : 99.9653 %
||T1||/||T2|| : 0.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 41 | | 0.005616 |
| 1 3 | 8 1 | 46 | | 0.008229 |
| 3 1 | 5 2 | 20 | | 0.010949 |
| 4 2 | 1 1 | 31 | | 0.005612 |
| 4 2 | 2 1 | 32 | | 0.008230 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.461002 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.460996 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.460995 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.460997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.003728
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7314 %
Double Excitation Contribution : 96.2686 %
||T1||/||T2|| : 0.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.053901 |
| 3 1 | 1 2 | 16 | | -0.054736 |
| 7 5 | 1 1 | 66 | | -0.171952 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.379431 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.268861 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.803281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.038633
Printed all double excitations greater than 0.196233
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2608924248 7.0992440093
2 0.3275291929 8.9125227071
3 0.3564740295 9.7001517763
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.781611916744637
@@ 3 2 -108.714975148701114
@@ 3 3 -108.686030312113658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9986 %
Double Excitation Contribution (+/-): 3.0377 % / 94.9637 %
||T1||/||T2|| : 0.1428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.122230 |
| 3 1 | 2 2 | 17 | | 0.043918 |
| 3 1 | 3 2 | 18 | | 0.039254 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619656 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.207337 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.642756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9266
Printed all single excitations greater than 0.028274
Printed all double excitations greater than 0.197991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5441 %
Double Excitation Contribution (+/-): 25.3794 % / 46.0765 %
||T1||/||T2|| : 0.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.518289 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.255842 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.500046 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.492330 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.295604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.106853
Printed all double excitations greater than 0.169063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1007 %
Double Excitation Contribution (+/-): 7.2730 % / 87.6262 %
||T1||/||T2|| : 0.2318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.055570 |
| 7 5 | 1 1 | 66 | | 0.211041 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.207933 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.219964 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | (-) 18119 | -0.569012 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | (+) 25680 | 0.206382 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | (-) 25680 | 0.539943 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.247169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.045170
Printed all double excitations greater than 0.194833
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2629965808 7.1565010060
2 0.3216196518 8.7517159135
3 0.3403342984 9.2609673541
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.779507760769121
@@ 4 2 -108.720884689807690
@@ 4 3 -108.702170043147504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0288 %
Double Excitation Contribution : 99.9712 %
||T1||/||T2|| : 0.0170
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 | 36 | | 0.011479 |
| 2 3 | 11 1 | 42 | | -0.003475 |
| 3 2 | 5 1 | 21 | | -0.011479 |
| 3 2 | 11 1 | 27 | | 0.003475 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.492466 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.492466 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.492466 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.492466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.003395
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3788 %
Double Excitation Contribution : 96.6212 %
||T1||/||T2|| : 0.1870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.117772 |
| 2 3 | 2 1 | 33 | | -0.041806 |
| 3 2 | 1 1 | 17 | | -0.117772 |
| 3 2 | 2 1 | 18 | | -0.041806 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.214755 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.464738 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.437483 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.437483 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.464738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.036763
Printed all double excitations greater than 0.196592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0356 %
Double Excitation Contribution : 99.9644 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.010974 |
| 2 3 | 5 1 | 36 | | -0.005997 |
| 3 2 | 1 1 | 17 | | -0.010974 |
| 3 2 | 5 1 | 21 | | -0.005997 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.476058 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.509501 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.509501 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.476058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.003772
Printed all double excitations greater than 0.199964
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1973264711 5.3695264185
2 0.2590312358 7.0485984797
3 0.3519407846 9.5767959097
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.845177870517446
@@ 4 2 -108.783473105769957
@@ 4 3 -108.690563556940234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2172 %
Double Excitation Contribution (+/-): 0.0692 % / 99.7136 %
||T1||/||T2|| : 0.0467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.027832 |
| 2 3 | 5 1 | 36 | | 0.011067 |
| 3 2 | 1 1 | 17 | | 0.027832 |
| 3 2 | 5 1 | 21 | | 0.011067 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.485248 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483459 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483459 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.485248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.009322
Printed all double excitations greater than 0.199783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7574 %
Double Excitation Contribution (+/-): 0.1536 % / 99.0890 %
||T1||/||T2|| : 0.0874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.057172 |
| 3 2 | 1 1 | 17 | | 0.057172 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.489850 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.479463 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.479463 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.489850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.017406
Printed all double excitations greater than 0.199241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1791 %
Double Excitation Contribution (+/-): 10.6705 % / 82.1504 %
||T1||/||T2|| : 0.2781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.172107 |
| 2 3 | 2 1 | 33 | | 0.062288 |
| 3 2 | 1 1 | 17 | | -0.172107 |
| 3 2 | 2 1 | 18 | | -0.062288 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.267386 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.394509 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.212442 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.402836 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.212443 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.402836 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.394509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.053588
Printed all double excitations greater than 0.192687
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1733525949 4.7171640629
2 0.2396577452 6.5214189828
3 0.5217874776 14.1985595276
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.869151746692765
@@ 5 2 -108.802846596396122
@@ 5 3 -108.520716864015682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8461 %
Double Excitation Contribution : 6.1539 %
||T1||/||T2|| : 3.9051
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 | 57 | | 0.679215 |
| 7 3 | 1 1 | 73 | | -0.679215 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.099275 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.053216 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.099275 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.053216 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.063409 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.063409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.193748
Printed all double excitations greater than 0.049614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3503 %
Double Excitation Contribution : 5.6497 %
||T1||/||T2|| : 4.0866
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 | | 0.727729 |
| 6 2 | 1 1 | 57 | | -0.435317 |
| 7 3 | 1 1 | 73 | | -0.435317 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.073118 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.060862 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.060862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.194268
Printed all double excitations greater than 0.047538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7178 %
Double Excitation Contribution : 8.2822 %
||T1||/||T2|| : 3.3278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.272564 |
| 5 1 | 1 2 | 29 | | 0.567512 |
| 5 1 | 2 2 | 30 | | 0.462802 |
| 6 2 | 1 1 | 57 | | 0.343922 |
| 7 3 | 1 1 | 73 | | 0.343922 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.104892 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.061765 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.077168 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.077168 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.091117 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.091117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.191539
Printed all double excitations greater than 0.057558
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.0087254887 -0.2374326261
2 0.0828895651 2.2555398019
3 0.2061869739 5.6106329656
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.051229830291390
@@ 5 2 -108.959614776506086
@@ 5 3 -108.836317367679200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -0.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4429 %
Double Excitation Contribution (+/-): 0.1554 % / 0.4017 %
||T1||/||T2|| : 13.3602
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 | 57 | | 0.685752 |
| 7 3 | 1 1 | 73 | | 0.685752 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003865 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.003754 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003110 |
| 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003618 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003865 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.003754 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003110 |
| 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003618 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008223 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006619 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004623 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004528 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.002999 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003245 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008223 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006619 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004623 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004528 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.002999 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003245 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.005731 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.004375 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003028 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005611 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003855 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003505 |
| 1 2 5 2 | 7 1 1 1 | 95 55 | (+) 6305 | 0.003377 |
| 5 3 1 3 | 19 2 2 1 | 47 71 | (+) 8097 | 0.003377 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003505 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006547 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004375 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.005649 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004136 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006358 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004434 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004132 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003806 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.005731 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003855 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003028 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005611 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003257 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003257 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007851 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003106 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003072 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.002992 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003072 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005050 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003909 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010399 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006254 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003272 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006711 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010399 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006711 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003380 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003033 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003401 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010822 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.006360 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006279 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004457 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004199 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003238 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005376 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010603 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003165 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004633 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003439 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010603 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004633 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005376 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006592 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003939 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.007851 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010399 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003401 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003072 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.002992 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005050 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003909 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006711 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003106 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010399 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006254 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003272 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006711 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003033 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003380 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003072 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010603 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004633 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005376 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.006360 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006279 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004457 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004199 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003238 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006592 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003439 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010603 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003165 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004633 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005376 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010822 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003939 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006547 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005649 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004136 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006358 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004434 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004132 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.002986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2642 %
Double Excitation Contribution (+/-): 0.0845 % / 0.6512 %
||T1||/||T2|| : 11.6153
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 | 57 | | 0.696911 |
| 7 3 | 1 1 | 73 | | -0.696911 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.022561 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.022561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0758 %
Double Excitation Contribution (+/-): 0.1343 % / 0.7898 %
||T1||/||T2|| : 10.3540
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 | | 0.946679 |
| 5 1 | 2 2 | 30 | | -0.219840 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.025860 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.025860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019227
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1674544008 4.5566660388
2 0.2643383278 7.1930117980
3 0.5215640591 14.1924800024
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.875049940733021
@@ 6 2 -108.778166013812751
@@ 6 3 -108.520940282465020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4215 %
Double Excitation Contribution : 5.5785 %
||T1||/||T2|| : 4.1141
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 | | 0.960677 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063290 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.101494 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.055088 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.050385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194341
Printed all double excitations greater than 0.047238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4926 %
Double Excitation Contribution : 4.5074 %
||T1||/||T2|| : 4.6028
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 | 33 | | 0.953833 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.045077 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.045229 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | 0.054568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.5161 %
Double Excitation Contribution : 44.4839 %
||T1||/||T2|| : 1.1171
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 | 34 | | -0.162844 |
| 6 1 | 1 1 | 1 | | -0.705779 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.474975 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.177421 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.299420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.149018
Printed all double excitations greater than 0.133393
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1199005780 3.2626606939
2 0.2164724005 5.8905136604
3 0.5385337928 14.6542499455
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.922603763604712
@@ 6 2 -108.826031941085461
@@ 6 3 -108.503970548783201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8769 %
Double Excitation Contribution (+/-): 0.1214 % / 1.0017 %
||T1||/||T2|| : 9.3830
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 | | 0.971148 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.023165 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.032034 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9992 %
Double Excitation Contribution (+/-): 0.1085 % / 0.8923 %
||T1||/||T2|| : 9.9456
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 | 33 | | 0.957136 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.022698 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.022014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8425 %
Double Excitation Contribution (+/-): 0.1276 % / 9.0298 %
||T1||/||T2|| : 3.1496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.930455 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.073208 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.130794 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.079028 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.189176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.190623
Printed all double excitations greater than 0.060523
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1674544008 4.5566660388
2 0.2643383278 7.1930117980
3 0.5215640591 14.1924800024
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.875049940733007
@@ 7 2 -108.778166013812751
@@ 7 3 -108.520940282465006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4215 %
Double Excitation Contribution : 5.5785 %
||T1||/||T2|| : 4.1141
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 | | 0.960677 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063290 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.055088 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.101494 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.050385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194341
Printed all double excitations greater than 0.047238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4926 %
Double Excitation Contribution : 4.5074 %
||T1||/||T2|| : 4.6028
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 | 41 | | 0.953833 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.045077 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.045229 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | 0.054568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.5161 %
Double Excitation Contribution : 44.4839 %
||T1||/||T2|| : 1.1171
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 | 42 | | -0.162844 |
| 7 1 | 1 1 | 1 | | -0.705779 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.177421 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.474975 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.299420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.149018
Printed all double excitations greater than 0.133393
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1199005780 3.2626606939
2 0.2164724005 5.8905136604
3 0.5385337928 14.6542499455
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.922603763604712
@@ 7 2 -108.826031941085461
@@ 7 3 -108.503970548783201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8769 %
Double Excitation Contribution (+/-): 0.1214 % / 1.0017 %
||T1||/||T2|| : 9.3830
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 | | 0.971148 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.032034 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.023165 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9992 %
Double Excitation Contribution (+/-): 0.1085 % / 0.8923 %
||T1||/||T2|| : 9.9456
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 | 41 | | 0.957136 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.022698 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.022014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198997
Printed all double excitations greater than 0.020008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8425 %
Double Excitation Contribution (+/-): 0.1276 % / 9.0298 %
||T1||/||T2|| : 3.1496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.930455 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.073208 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.130794 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.079028 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.189176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.190623
Printed all double excitations greater than 0.060523
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1495179370 4.0685900299
2 0.1733530798 4.7171772594
3 0.6693945772 18.2151530275
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.892986404571388
@@ 8 2 -108.869151261731432
@@ 8 3 -108.373109764394584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7831 %
Double Excitation Contribution : 4.2169 %
||T1||/||T2|| : 4.7659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.685830 |
| 7 2 | 1 1 | 17 | | 0.685830 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.048787 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.048787 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.041230 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.041230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195738
Printed all double excitations greater than 0.041070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8460 %
Double Excitation Contribution : 6.1540 %
||T1||/||T2|| : 3.9051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.679215 |
| 7 2 | 1 1 | 17 | | 0.679215 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.050315 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.053975 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.050315 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.053975 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.063412 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.063412 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.055712 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.055712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193748
Printed all double excitations greater than 0.049614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4197 %
Double Excitation Contribution : 23.5803 %
||T1||/||T2|| : 1.8002
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 | 34 | | 0.608467 |
| 7 2 | 2 1 | 18 | | 0.608503 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.208939 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.116525 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.208931 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.116530 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.188238 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.188232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.174837
Printed all double excitations greater than 0.097119
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0828898408 2.2555473064
2 0.1255301293 3.4158485775
3 0.6731931799 18.3185182645
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.959614500720164
@@ 8 2 -108.916974212295628
@@ 8 3 -108.369311161716482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2643 %
Double Excitation Contribution (+/-): 0.0845 % / 0.6512 %
||T1||/||T2|| : 11.6154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.696911 |
| 7 2 | 1 1 | 17 | | 0.696911 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.004205 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.004205 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.009986 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.006891 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.005548 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.009986 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.006891 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.005548 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005733 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003927 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005733 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003927 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.009610 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006314 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005250 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005526 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003586 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.016768 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008032 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008055 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.009610 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006314 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005250 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005526 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003586 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.016768 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008032 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008055 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007185 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010815 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003658 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003798 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006827 |
| 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003504 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006413 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003816 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011047 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | -0.004293 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.006081 |
| 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.003578 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003599 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003612 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005153 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003524 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010797 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004670 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005476 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003938 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007185 |
| 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003504 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003798 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006413 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010815 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006827 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003816 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003658 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010797 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | -0.004293 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.006081 |
| 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.003578 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003599 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003524 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003612 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005153 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004670 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005476 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011047 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003938 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005352 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005152 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003697 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.014127 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006583 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006129 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007080 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003820 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003767 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005674 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005631 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003657 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004881 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | -0.004108 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004612 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006103 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.004351 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005352 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005152 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003697 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006129 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005674 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004612 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006103 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003820 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.004351 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005631 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003657 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.004108 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.014127 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006583 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007080 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004881 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.003431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8042 %
Double Excitation Contribution (+/-): 0.0986 % / 1.0971 %
||T1||/||T2|| : 9.0900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.696688 |
| 7 2 | 1 1 | 17 | | 0.696688 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.023532 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.023532 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.030977 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.030977 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.022069 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.022069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2751 %
Double Excitation Contribution (+/-): 2.4107 % / 7.3142 %
||T1||/||T2|| : 3.0468
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 | 34 | | 0.659032 |
| 7 2 | 2 1 | 18 | | 0.659021 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.096470 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.123709 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.096472 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.100055 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.123707 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.100056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.190026
Printed all double excitations greater than 0.062370
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.0425043415677351
Iter. 1: Coupled cluster CC3 energy : -109.1543384875579648
Iter. 2: Coupled cluster CC3 energy : -109.1104088056026029
Iter. 3: Coupled cluster CC3 energy : -109.1136066748505016
Iter. 4: Coupled cluster CC3 energy : -109.1168798876008879
Iter. 5: Coupled cluster CC3 energy : -109.1189421331157945
Iter. 6: Coupled cluster CC3 energy : -109.1209563959394018
Iter. 7: Coupled cluster CC3 energy : -109.1222813722839504
Iter. 8: Coupled cluster CC3 energy : -109.1224629706473053
Iter. 9: Coupled cluster CC3 energy : -109.1224945471801107
Iter. 10: Coupled cluster CC3 energy : -109.1224785683172200
Iter. 11: Coupled cluster CC3 energy : -109.1224927704955832
Iter. 12: Coupled cluster CC3 energy : -109.1225005805903834
Iter. 13: Coupled cluster CC3 energy : -109.1225107979435052
Iter. 14: Coupled cluster CC3 energy : -109.1225147991779494
Iter. 15: Coupled cluster CC3 energy : -109.1225157117154083
Iter. 16: Coupled cluster CC3 energy : -109.1225160371791105
Iter. 17: Coupled cluster CC3 energy : -109.1225160475828204
Iter. 18: Coupled cluster CC3 energy : -109.1225160102796679
Iter. 19: Coupled cluster CC3 energy : -109.1225160274278636
Iter. 20: Coupled cluster CC3 energy : -109.1225160205275984
CC3 energy converged to within 0.10D-07 is -109.122516020528
Final 2-norm of the CC vector function: 3.32801875D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4858660686
Total RSTAR energy: -109.0425043416
Total CC3 energy: -109.1225160205
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.321619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1361093752 3.7037245027
2 0.2157930532 5.8720276793
3 0.2623390902 7.1386097757
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.986406645343408
@@ 1 2 -108.906722967371934
@@ 1 3 -108.860176930366578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8211 %
Double Excitation Contribution : 99.1789 %
||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 | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.054234 |
| 2 2 | 2 1 | 56 | | -0.022700 |
| 3 3 | 1 1 | 70 | | -0.054234 |
| 3 3 | 2 1 | 71 | | -0.022700 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400129 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.240493 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400129 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.209097 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.209097 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.668014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.018123
Printed all double excitations greater than 0.199177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0352 %
Double Excitation Contribution : 99.9648 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 59 | | -0.012638 |
| 2 2 | 11 1 | 65 | | 0.004001 |
| 3 3 | 5 1 | 74 | | -0.012638 |
| 3 3 | 11 1 | 80 | | 0.004001 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.282591 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.565184 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.282591 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.282591 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.565185 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.282591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.003753
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1384 %
Double Excitation Contribution : 97.8616 %
||T1||/||T2|| : 0.1478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.091024 |
| 2 2 | 2 1 | 56 | | -0.035494 |
| 2 2 | 3 1 | 57 | | -0.029344 |
| 3 3 | 1 1 | 70 | | 0.091024 |
| 3 3 | 2 1 | 71 | | 0.035494 |
| 3 3 | 3 1 | 72 | | 0.029344 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.215006 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.215006 |
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.561357 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.561356 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.226974 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.226975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9201
Printed all single excitations greater than 0.029246
Printed all double excitations greater than 0.197850
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= 0.262339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138406 3.766230
2 0.217932 5.930226
3 0.264941 7.209402
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= 0.264941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138322 3.763937
2 0.217840 5.927727
3 0.264834 7.206496
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= 0.264834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138326 3.764050
2 0.217844 5.927829
3 0.264838 7.206614
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.857677825117037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8409 %
Double Excitation Contribution : 99.1591 %
||T1||/||T2|| : 0.0921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.055079 |
| 2 2 | 2 1 | 56 | | -0.022951 |
| 3 3 | 1 1 | 70 | | -0.055079 |
| 3 3 | 2 1 | 71 | | -0.022951 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400320 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.240251 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400320 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.208724 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.208724 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.668006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.018340
Printed all double excitations greater than 0.199157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0353 %
Double Excitation Contribution : 99.9647 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 59 | | -0.012650 |
| 2 2 | 11 1 | 65 | | 0.004002 |
| 3 3 | 5 1 | 74 | | -0.012650 |
| 3 3 | 11 1 | 80 | | 0.004002 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.282586 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.565173 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.282586 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.282586 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.565174 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.282586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.003756
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2834 %
Double Excitation Contribution : 97.7166 %
||T1||/||T2|| : 0.1529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.094404 |
| 2 2 | 2 1 | 56 | | -0.036344 |
| 3 3 | 1 1 | 70 | | 0.094404 |
| 3 3 | 2 1 | 71 | | 0.036344 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.216060 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | -0.216060 |
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.564748 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.564748 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.217388 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.217387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.030222
Printed all double excitations greater than 0.197703
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= 0.217844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140063 3.811305
2 0.219470 5.972083
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= 0.219470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140002 3.809651
2 0.219415 5.970576
Converged root to diff. 0.000055 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.903101369240204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8568 %
Double Excitation Contribution : 99.1432 %
||T1||/||T2|| : 0.0930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.055735 |
| 2 2 | 2 1 | 56 | | -0.023153 |
| 3 3 | 1 1 | 70 | | -0.055735 |
| 3 3 | 2 1 | 71 | | -0.023153 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400475 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.240062 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400475 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.208424 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.208424 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.668000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.018512
Printed all double excitations greater than 0.199141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0353 %
Double Excitation Contribution : 99.9647 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 59 | | -0.012658 |
| 2 2 | 11 1 | 65 | | 0.004003 |
| 3 3 | 5 1 | 74 | | -0.012658 |
| 3 3 | 11 1 | 80 | | 0.004003 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.282583 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.565166 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.282583 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.282583 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.565166 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.282583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.003758
Printed all double excitations greater than 0.199965
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142821 3.886366
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142740 3.884142
Converged root to diff. 0.000082 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.979776406952539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8810 %
Double Excitation Contribution : 99.1190 %
||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 2 | 1 1 | 55 | | -0.056712 |
| 2 2 | 2 1 | 56 | | -0.023454 |
| 3 3 | 1 1 | 70 | | -0.056712 |
| 3 3 | 2 1 | 71 | | -0.023454 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.400751 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.239770 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.400751 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | 21670 | -0.207947 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | 25448 | -0.207947 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.667951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.018772
Printed all double excitations greater than 0.199117
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.499286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2474233913 6.7327329645
2 0.3131230507 8.5205116373
3 0.4655484530 12.6682178227
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.875092629180656
@@ 1 2 -108.809392969837063
@@ 1 3 -108.656967567537095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6175 %
Double Excitation Contribution (+/-): 0.2548 % / 97.1277 %
||T1||/||T2|| : 0.1639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.148321 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.669769 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.669769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.032357
Printed all double excitations greater than 0.197365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0885 %
Double Excitation Contribution (+/-): 58.4285 % / 37.4830 %
||T1||/||T2|| : 0.2065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.060679 |
| 3 3 | 1 1 | 70 | | 0.060679 |
| 5 5 | 1 1 | 85 | | -0.165215 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.314799 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.416824 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.314799 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.416824 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.602491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.040440
Printed all double excitations greater than 0.195869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3794 %
Double Excitation Contribution (+/-): 7.0373 % / 8.5832 %
||T1||/||T2|| : 2.3242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.759445 |
| 5 5 | 1 1 | 85 | | 0.422779 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.079692 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.113012 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.153956 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.079692 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.113012 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.153956 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.185561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.183717
Printed all double excitations greater than 0.079046
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= 0.465548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135557 3.688700
2 0.249156 6.779868
3 0.315244 8.578223
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= 0.315244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141976 3.863365
2 0.256208 6.971765
3 0.308433 8.392880
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= 0.308433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142247 3.870734
2 0.256504 6.979828
3 0.308769 8.402040
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= 0.308769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142233 3.870368
2 0.256489 6.979433
3 0.308754 8.401613
Converged root to diff. 0.000016 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.813762407372337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2523 %
Double Excitation Contribution (+/-): 0.0627 % / 99.6850 %
||T1||/||T2|| : 0.0503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.031077 |
| 2 2 | 5 1 | 59 | | -0.010648 |
| 3 3 | 1 1 | 70 | | -0.031077 |
| 3 3 | 5 1 | 74 | | 0.010648 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.963284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.010047
Printed all double excitations greater than 0.199747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5800 %
Double Excitation Contribution (+/-): 0.2171 % / 97.2029 %
||T1||/||T2|| : 0.1627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.146970 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.669787 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.669787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.032125
Printed all double excitations greater than 0.197403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5573 %
Double Excitation Contribution (+/-): 16.2743 % / 82.1684 %
||T1||/||T2|| : 0.1258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.076368 |
| 2 2 | 2 1 | 56 | | -0.031808 |
| 2 2 | 3 1 | 57 | | -0.026870 |
| 3 3 | 1 1 | 70 | | 0.076366 |
| 3 3 | 2 1 | 71 | | 0.031807 |
| 3 3 | 3 1 | 72 | | 0.026869 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.267815 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.221783 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.267827 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.221799 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.831963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.024958
Printed all double excitations greater than 0.198437
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= 0.256489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144258 3.925461
2 0.258705 7.039730
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= 0.258705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144173 3.923158
2 0.258613 7.037220
Converged root to diff. 0.000092 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.863902930466054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2507 %
Double Excitation Contribution (+/-): 0.0626 % / 99.6868 %
||T1||/||T2|| : 0.0501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.030942 |
| 2 2 | 5 1 | 59 | | -0.010656 |
| 3 3 | 1 1 | 70 | | -0.030942 |
| 3 3 | 5 1 | 74 | | 0.010656 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.963295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.010014
Printed all double excitations greater than 0.199749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5690 %
Double Excitation Contribution (+/-): 0.2094 % / 97.2216 %
||T1||/||T2|| : 0.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | -0.146586 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.669790 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.669790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.032056
Printed all double excitations greater than 0.197414
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148322 4.036034
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148178 4.032124
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148183 4.032261
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.974333167125621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2483 %
Double Excitation Contribution (+/-): 0.0622 % / 99.6895 %
||T1||/||T2|| : 0.0499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.030734 |
| 2 2 | 5 1 | 59 | | -0.010676 |
| 3 3 | 1 1 | 70 | | -0.030734 |
| 3 3 | 5 1 | 74 | | 0.010676 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.963321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.009965
Printed all double excitations greater than 0.199752
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.396157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2324240377 6.3245797891
2 0.2732543667 7.4356295586
3 0.3203565945 8.7173463773
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.890091982841000
@@ 2 2 -108.849261653853162
@@ 2 3 -108.802159426020737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8104 %
Double Excitation Contribution : 95.1896 %
||T1||/||T2|| : 0.2248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.077525 |
| 6 5 | 1 1 | 66 | | -0.196010 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.246121 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.727793 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.548987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.043865
Printed all double excitations greater than 0.195130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0302 %
Double Excitation Contribution : 99.9698 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 33 | | 0.005447 |
| 1 2 | 8 1 | 38 | | 0.006737 |
| 2 1 | 5 2 | 20 | | -0.010928 |
| 4 3 | 1 1 | 58 | | -0.005447 |
| 4 3 | 2 1 | 59 | | -0.006737 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.481843 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.481842 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.481843 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.481843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.003474
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5044 %
Double Excitation Contribution : 99.4956 %
||T1||/||T2|| : 0.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.019592 |
| 2 1 | 1 2 | 16 | | 0.035992 |
| 2 1 | 2 2 | 17 | | 0.016375 |
| 6 5 | 1 1 | 66 | | 0.051539 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.434263 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.816919 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.216176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.014204
Printed all double excitations greater than 0.199495
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= 0.320357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236433 6.433664
2 0.277078 7.539666
3 0.324325 8.825341
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= 0.324325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236231 6.428181
2 0.276884 7.534407
3 0.324126 8.819912
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= 0.324126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236242 6.428481
2 0.276894 7.534672
3 0.324136 8.820186
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.798380150506659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0090 %
Double Excitation Contribution : 94.9910 %
||T1||/||T2|| : 0.2296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.079780 |
| 6 5 | 1 1 | 66 | | -0.199940 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.244669 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.727476 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.548062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.044761
Printed all double excitations greater than 0.194927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0303 %
Double Excitation Contribution : 99.9697 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 33 | | 0.005454 |
| 1 2 | 8 1 | 38 | | 0.006793 |
| 2 1 | 5 2 | 20 | | -0.010931 |
| 4 3 | 1 1 | 58 | | -0.005454 |
| 4 3 | 2 1 | 59 | | -0.006793 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.481207 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.481207 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.481207 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.481207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.003483
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5346 %
Double Excitation Contribution : 99.4654 %
||T1||/||T2|| : 0.0733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.020488 |
| 2 1 | 1 2 | 16 | | 0.036750 |
| 2 1 | 2 2 | 17 | | 0.016476 |
| 6 5 | 1 1 | 66 | | 0.053458 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.431639 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.817292 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.218142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.014623
Printed all double excitations greater than 0.199465
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= 0.276894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238590 6.492369
2 0.279140 7.595781
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= 0.279140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238481 6.489393
2 0.279035 7.592926
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= 0.279035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238486 6.489541
2 0.279040 7.593059
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.843476217093965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1263 %
Double Excitation Contribution : 94.8737 %
||T1||/||T2|| : 0.2325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.081070 |
| 6 5 | 1 1 | 66 | | -0.202231 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.243843 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.727298 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.547477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.045283
Printed all double excitations greater than 0.194806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0305 %
Double Excitation Contribution : 99.9695 %
||T1||/||T2|| : 0.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 33 | | 0.005471 |
| 1 2 | 8 1 | 38 | | 0.006825 |
| 2 1 | 5 2 | 20 | | -0.010934 |
| 4 3 | 1 1 | 58 | | -0.005471 |
| 4 3 | 2 1 | 59 | | -0.006825 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.480846 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.480846 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.480846 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.480846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.003490
Printed all double excitations greater than 0.199970
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240419 6.542137
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240330 6.539711
Converged root to diff. 0.000089 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.882186069047350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2228 %
Double Excitation Contribution : 94.7772 %
||T1||/||T2|| : 0.2347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.082112 |
| 6 5 | 1 1 | 66 | | -0.204093 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.243198 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.727139 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.546982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.045707
Printed all double excitations greater than 0.194707
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.332923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1804128789 4.9092841649
2 0.2512640786 6.8372433822
3 0.2690445734 7.3210752565
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.942103141602729
@@ 2 2 -108.871251941881781
@@ 2 3 -108.853471447124505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8640 %
Double Excitation Contribution (+/-): 1.8441 % / 96.2919 %
||T1||/||T2|| : 0.1378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.099216 |
| 2 1 | 2 2 | 17 | | 0.041146 |
| 2 1 | 3 2 | 18 | | 0.035937 |
| 6 5 | 1 1 | 66 | | -0.069541 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.239950 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.640406 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.646221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.027306
Printed all double excitations greater than 0.198127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2212 %
Double Excitation Contribution (+/-): 34.0054 % / 56.7733 %
||T1||/||T2|| : 0.3187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | -0.292437 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.570059 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.598795 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.242845 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.340456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.060733
Printed all double excitations greater than 0.190556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1794 %
Double Excitation Contribution (+/-): 0.1364 % / 99.6842 %
||T1||/||T2|| : 0.0424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 33 | | -0.020643 |
| 1 2 | 8 1 | 38 | | -0.010579 |
| 1 2 | 9 1 | 39 | | 0.009354 |
| 2 1 | 5 2 | 20 | | -0.021692 |
| 4 3 | 1 1 | 58 | | 0.020643 |
| 4 3 | 2 1 | 59 | | 0.010579 |
| 4 3 | 3 1 | 60 | | 0.009354 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.487072 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.487072 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.487072 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.487072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.008471
Printed all double excitations greater than 0.199821
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= 0.269045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183653 4.997446
2 0.255023 6.939524
3 0.272304 7.409779
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= 0.272304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183492 4.993072
2 0.254840 6.934558
3 0.272144 7.405407
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= 0.272144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183500 4.993287
2 0.254849 6.934781
3 0.272152 7.405623
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.850364379480865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8468 %
Double Excitation Contribution (+/-): 1.8645 % / 96.2887 %
||T1||/||T2|| : 0.1372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.101033 |
| 2 1 | 2 2 | 17 | | 0.041343 |
| 2 1 | 3 2 | 18 | | 0.036145 |
| 6 5 | 1 1 | 66 | | -0.065214 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.239807 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.640252 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.645562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.027179
Printed all double excitations greater than 0.198145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5655 %
Double Excitation Contribution (+/-): 33.8318 % / 56.6027 %
||T1||/||T2|| : 0.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | -0.297711 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.568630 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.597269 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.243592 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.339383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.061856
Printed all double excitations greater than 0.190194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1810 %
Double Excitation Contribution (+/-): 0.1360 % / 99.6830 %
||T1||/||T2|| : 0.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 33 | | -0.020805 |
| 1 2 | 8 1 | 38 | | -0.010602 |
| 1 2 | 9 1 | 39 | | 0.009375 |
| 2 1 | 5 2 | 20 | | -0.021712 |
| 4 3 | 1 1 | 58 | | 0.020805 |
| 4 3 | 2 1 | 59 | | 0.010602 |
| 4 3 | 3 1 | 60 | | 0.009375 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.486877 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.486877 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.486877 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.486877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.008509
Printed all double excitations greater than 0.199819
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= 0.254849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184345 5.016272
2 0.255823 6.961296
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= 0.255823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184297 5.014990
2 0.255774 6.959970
Converged root to diff. 0.000049 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.866741803371710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8452 %
Double Excitation Contribution (+/-): 1.8694 % / 96.2854 %
||T1||/||T2|| : 0.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.101546 |
| 2 1 | 2 2 | 17 | | 0.041405 |
| 2 1 | 3 2 | 18 | | 0.036210 |
| 6 5 | 1 1 | 66 | | -0.064185 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.239793 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.640198 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.645428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.027168
Printed all double excitations greater than 0.198146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6541 %
Double Excitation Contribution (+/-): 33.7865 % / 56.5594 %
||T1||/||T2|| : 0.3269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | -0.299042 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.568254 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.596916 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.243732 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.339145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.062142
Printed all double excitations greater than 0.190101
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187641 5.105985
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187490 5.101852
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187496 5.102039
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.935019544040529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8334 %
Double Excitation Contribution (+/-): 1.8896 % / 96.2770 %
||T1||/||T2|| : 0.1367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.103319 |
| 2 1 | 2 2 | 17 | | 0.041614 |
| 2 1 | 3 2 | 18 | | 0.036427 |
| 6 5 | 1 1 | 66 | | -0.059905 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | 0.239633 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.640080 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.644659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.027081
Printed all double excitations greater than 0.198158
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.396157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2324240444 6.3245799712
2 0.2732543728 7.4356297255
3 0.3203566010 8.7173465537
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.890091976149634
@@ 3 2 -108.849261647719686
@@ 3 3 -108.802159419538370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8104 %
Double Excitation Contribution : 95.1896 %
||T1||/||T2|| : 0.2248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.077525 |
| 7 5 | 1 1 | 66 | | -0.196010 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.727793 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.246121 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.548987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.043865
Printed all double excitations greater than 0.195130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0302 %
Double Excitation Contribution : 99.9698 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 41 | | 0.005447 |
| 1 3 | 8 1 | 46 | | 0.006737 |
| 3 1 | 5 2 | 20 | | 0.010928 |
| 4 2 | 1 1 | 31 | | 0.005447 |
| 4 2 | 2 1 | 32 | | 0.006737 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.481843 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.481843 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.481843 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.481843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.003474
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5044 %
Double Excitation Contribution : 99.4956 %
||T1||/||T2|| : 0.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.019592 |
| 3 1 | 1 2 | 16 | | -0.035992 |
| 3 1 | 2 2 | 17 | | -0.016375 |
| 7 5 | 1 1 | 66 | | -0.051539 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.434263 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.216176 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.816919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.014204
Printed all double excitations greater than 0.199495
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= 0.320357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236433 6.433664
2 0.277078 7.539666
3 0.324325 8.825341
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= 0.324325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236231 6.428181
2 0.276884 7.534407
3 0.324126 8.819912
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= 0.324126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236242 6.428481
2 0.276894 7.534672
3 0.324136 8.820186
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.798380150508308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0090 %
Double Excitation Contribution : 94.9910 %
||T1||/||T2|| : 0.2296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.079780 |
| 7 5 | 1 1 | 66 | | -0.199940 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.727476 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.244669 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.548062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.044761
Printed all double excitations greater than 0.194927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0303 %
Double Excitation Contribution : 99.9697 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 41 | | 0.005454 |
| 1 3 | 8 1 | 46 | | 0.006793 |
| 3 1 | 5 2 | 20 | | 0.010931 |
| 4 2 | 1 1 | 31 | | 0.005454 |
| 4 2 | 2 1 | 32 | | 0.006793 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.481207 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.481207 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.481207 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.481207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.003483
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5346 %
Double Excitation Contribution : 99.4654 %
||T1||/||T2|| : 0.0733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.020488 |
| 3 1 | 1 2 | 16 | | -0.036750 |
| 3 1 | 2 2 | 17 | | -0.016476 |
| 7 5 | 1 1 | 66 | | -0.053458 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.431639 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.218142 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.817292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.014623
Printed all double excitations greater than 0.199465
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= 0.276894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238590 6.492369
2 0.279140 7.595781
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= 0.279140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238481 6.489393
2 0.279035 7.592926
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= 0.279035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238486 6.489541
2 0.279040 7.593059
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.843476217093979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1263 %
Double Excitation Contribution : 94.8737 %
||T1||/||T2|| : 0.2325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.081070 |
| 7 5 | 1 1 | 66 | | -0.202231 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.727298 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.243843 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.547477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.045283
Printed all double excitations greater than 0.194806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0305 %
Double Excitation Contribution : 99.9695 %
||T1||/||T2|| : 0.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 41 | | 0.005471 |
| 1 3 | 8 1 | 46 | | 0.006825 |
| 3 1 | 5 2 | 20 | | 0.010934 |
| 4 2 | 1 1 | 31 | | 0.005471 |
| 4 2 | 2 1 | 32 | | 0.006825 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.480846 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.480846 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.480846 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.480846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.003490
Printed all double excitations greater than 0.199970
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240419 6.542137
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240330 6.539711
Converged root to diff. 0.000089 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.882186069047364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2228 %
Double Excitation Contribution : 94.7772 %
||T1||/||T2|| : 0.2347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.082112 |
| 7 5 | 1 1 | 66 | | -0.204093 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.727139 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.243198 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.546982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.045707
Printed all double excitations greater than 0.194707
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.356474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1791624136 4.8752572712
2 0.2498069393 6.7975926043
3 0.2824926685 7.6870165396
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.943353606972479
@@ 3 2 -108.872709081203794
@@ 3 3 -108.840023352006867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8721 %
Double Excitation Contribution (+/-): 1.8350 % / 96.2929 %
||T1||/||T2|| : 0.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.098464 |
| 3 1 | 2 2 | 17 | | 0.041063 |
| 3 1 | 3 2 | 18 | | 0.035850 |
| 7 5 | 1 1 | 66 | | -0.071304 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.640451 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.240017 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.646474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.027365
Printed all double excitations greater than 0.198119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0858 %
Double Excitation Contribution (+/-): 34.0738 % / 56.8404 %
||T1||/||T2|| : 0.3161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.290344 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.242542 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.599362 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.570618 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.340874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.060285
Printed all double excitations greater than 0.190698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5728 %
Double Excitation Contribution (+/-): 3.1625 % / 96.2647 %
||T1||/||T2|| : 0.0759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 40 | | -0.020558 |
| 3 1 | 1 2 | 16 | | 0.035074 |
| 7 5 | 1 1 | 66 | | 0.057179 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 24 28 1 2 | 64 56 | (-) 18075 | 0.227383 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | (-) 18119 | -0.651983 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | (-) 25680 | 0.606680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.015137
Printed all double excitations greater than 0.199426
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= 0.282493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182989 4.979375
2 0.254254 6.918603
3 0.271636 7.391593
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= 0.271636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183525 4.993983
2 0.254875 6.935514
3 0.272176 7.406293
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= 0.272176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183499 4.993259
2 0.254848 6.934766
3 0.272150 7.405566
Converged root to diff. 0.000027 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.850366486160922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8481 %
Double Excitation Contribution (+/-): 1.8644 % / 96.2875 %
||T1||/||T2|| : 0.1372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.101062 |
| 3 1 | 2 2 | 17 | | 0.041351 |
| 3 1 | 3 2 | 18 | | 0.036153 |
| 7 5 | 1 1 | 66 | | -0.065264 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.640251 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.239830 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.645589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.027189
Printed all double excitations greater than 0.198143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5591 %
Double Excitation Contribution (+/-): 33.8357 % / 56.6052 %
||T1||/||T2|| : 0.3251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.297599 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.243536 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.597333 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.568662 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.339446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.061836
Printed all double excitations greater than 0.190201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1810 %
Double Excitation Contribution (+/-): 0.1360 % / 99.6830 %
||T1||/||T2|| : 0.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 41 | | -0.020805 |
| 1 3 | 8 1 | 46 | | -0.010601 |
| 1 3 | 9 1 | 47 | | 0.009373 |
| 3 1 | 5 2 | 20 | | 0.021711 |
| 4 2 | 1 1 | 31 | | -0.020803 |
| 4 2 | 2 1 | 32 | | -0.010601 |
| 4 2 | 3 1 | 33 | | -0.009371 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.486897 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.486888 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.486885 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.486885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.008509
Printed all double excitations greater than 0.199819
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= 0.254848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184345 5.016273
2 0.255823 6.961296
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= 0.255823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184297 5.014985
2 0.255769 6.959833
Converged root to diff. 0.000054 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.866746850123150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8451 %
Double Excitation Contribution (+/-): 1.8696 % / 96.2853 %
||T1||/||T2|| : 0.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.101540 |
| 3 1 | 2 2 | 17 | | 0.041404 |
| 3 1 | 3 2 | 18 | | 0.036209 |
| 7 5 | 1 1 | 66 | | -0.064186 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.640198 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.239790 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.645423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.027167
Printed all double excitations greater than 0.198146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6513 %
Double Excitation Contribution (+/-): 33.7870 % / 56.5617 %
||T1||/||T2|| : 0.3268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.299004 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.243736 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.596919 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.568258 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.339162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.062133
Printed all double excitations greater than 0.190104
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187642 5.105985
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187490 5.101852
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187496 5.102039
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.935019545460449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8334 %
Double Excitation Contribution (+/-): 1.8896 % / 96.2770 %
||T1||/||T2|| : 0.1367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.103319 |
| 3 1 | 2 2 | 17 | | 0.041614 |
| 3 1 | 3 2 | 18 | | 0.036427 |
| 7 5 | 1 1 | 66 | | -0.059905 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.640080 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | 0.239633 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.644659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.027081
Printed all double excitations greater than 0.198158
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.340334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2150953896 5.8530432877
2 0.2614844554 7.1153539804
3 0.2784041196 7.5757614634
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.907420630947144
@@ 4 2 -108.861031565141758
@@ 4 3 -108.844111900952228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0267 %
Double Excitation Contribution : 99.9733 %
||T1||/||T2|| : 0.0163
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 | 36 | | 0.010998 |
| 2 3 | 11 1 | 42 | | -0.003483 |
| 3 2 | 5 1 | 21 | | -0.010998 |
| 3 2 | 11 1 | 27 | | 0.003483 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491990 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491990 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491990 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.003266
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1467 %
Double Excitation Contribution : 98.8533 %
||T1||/||T2|| : 0.1077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.066568 |
| 2 3 | 2 1 | 33 | | -0.026076 |
| 2 3 | 3 1 | 34 | | -0.021581 |
| 3 2 | 1 1 | 17 | | -0.066568 |
| 3 2 | 2 1 | 18 | | -0.026076 |
| 3 2 | 3 1 | 19 | | -0.021581 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.293545 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.244484 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.585306 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.585306 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.244484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.021417
Printed all double excitations greater than 0.198850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5272 %
Double Excitation Contribution : 99.4728 %
||T1||/||T2|| : 0.0728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.046518 |
| 2 3 | 2 1 | 33 | | -0.016182 |
| 3 2 | 1 1 | 17 | | -0.046518 |
| 3 2 | 2 1 | 18 | | -0.016182 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.625917 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.284754 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.284754 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.625917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.014522
Printed all double excitations greater than 0.199472
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= 0.278404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217363 5.914740
2 0.264253 7.190682
3 0.280938 7.644702
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= 0.280938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217272 5.912266
2 0.264146 7.187771
3 0.280835 7.641922
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= 0.280835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217275 5.912366
2 0.264150 7.187890
3 0.280840 7.642034
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.841676417944171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0267 %
Double Excitation Contribution : 99.9733 %
||T1||/||T2|| : 0.0163
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 | 36 | | 0.011009 |
| 2 3 | 11 1 | 42 | | -0.003484 |
| 3 2 | 5 1 | 21 | | -0.011009 |
| 3 2 | 11 1 | 27 | | 0.003484 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491982 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491982 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491982 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.003269
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2312 %
Double Excitation Contribution : 98.7688 %
||T1||/||T2|| : 0.1116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.069254 |
| 2 3 | 2 1 | 33 | | -0.026752 |
| 3 2 | 1 1 | 17 | | -0.069254 |
| 3 2 | 2 1 | 18 | | -0.026752 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.290498 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.254442 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.581111 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.581111 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.254442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.022192
Printed all double excitations greater than 0.198765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5145 %
Double Excitation Contribution : 99.4855 %
||T1||/||T2|| : 0.0719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.046020 |
| 2 3 | 2 1 | 33 | | -0.015871 |
| 3 2 | 1 1 | 17 | | -0.046020 |
| 3 2 | 2 1 | 18 | | -0.015871 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.621826 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.294865 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.294865 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.621826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.014346
Printed all double excitations greater than 0.199485
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= 0.264150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217868 5.928490
2 0.264862 7.207251
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= 0.264862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217843 5.927804
2 0.264832 7.206438
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.857684292319419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0267 %
Double Excitation Contribution : 99.9733 %
||T1||/||T2|| : 0.0163
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 | 36 | | 0.011008 |
| 2 3 | 11 1 | 42 | | -0.003484 |
| 3 2 | 5 1 | 21 | | -0.011008 |
| 3 2 | 11 1 | 27 | | 0.003484 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491981 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491981 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491981 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.003269
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2537 %
Double Excitation Contribution : 98.7463 %
||T1||/||T2|| : 0.1127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.069950 |
| 2 3 | 2 1 | 33 | | -0.026932 |
| 3 2 | 1 1 | 17 | | -0.069950 |
| 3 2 | 2 1 | 18 | | -0.026932 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.289741 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.257212 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.579910 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.579910 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.257212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.022394
Printed all double excitations greater than 0.198742
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219470 5.972086
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219415 5.970574
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 -108.903101456139382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0268 %
Double Excitation Contribution : 99.9732 %
||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 | 36 | | 0.011019 |
| 2 3 | 11 1 | 42 | | -0.003484 |
| 3 2 | 5 1 | 21 | | -0.011019 |
| 3 2 | 11 1 | 27 | | 0.003484 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.491975 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.491975 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.491975 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.491975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.003272
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.351941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1404898480 3.8229232316
2 0.1928806543 5.2485495909
3 0.2980651809 8.1107661581
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.982026172523760
@@ 4 2 -108.929635366223707
@@ 4 3 -108.824450839588565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2537 %
Double Excitation Contribution (+/-): 0.0628 % / 99.6834 %
||T1||/||T2|| : 0.0504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.031191 |
| 2 3 | 5 1 | 36 | | 0.010642 |
| 3 2 | 1 1 | 17 | | 0.031191 |
| 3 2 | 5 1 | 21 | | 0.010642 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.477426 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485843 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485843 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.477426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.010075
Printed all double excitations greater than 0.199746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7397 %
Double Excitation Contribution (+/-): 0.2073 % / 99.0530 %
||T1||/||T2|| : 0.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.057012 |
| 3 2 | 1 1 | 17 | | 0.057012 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.456675 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.500926 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.500926 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.456675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.017201
Printed all double excitations greater than 0.199259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4570 %
Double Excitation Contribution (+/-): 11.7917 % / 85.7513 %
||T1||/||T2|| : 0.1587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.097432 |
| 2 3 | 2 1 | 33 | | 0.040539 |
| 3 2 | 1 1 | 17 | | -0.097432 |
| 3 2 | 2 1 | 18 | | -0.040539 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.354584 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.422091 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.226078 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.198581 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.353222 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.226078 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.198581 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.353222 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.422091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.031349
Printed all double excitations greater than 0.197528
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= 0.298065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142655 3.881844
2 0.195379 5.316534
3 0.300545 8.178233
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= 0.300545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142557 3.879174
2 0.195267 5.313484
3 0.300434 8.175227
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= 0.300434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142561 3.879293
2 0.195272 5.313619
3 0.300439 8.175352
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 -108.822077356278953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2519 %
Double Excitation Contribution (+/-): 0.0627 % / 99.6854 %
||T1||/||T2|| : 0.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.031039 |
| 2 3 | 5 1 | 36 | | 0.010649 |
| 3 2 | 1 1 | 17 | | 0.031039 |
| 3 2 | 5 1 | 21 | | 0.010649 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.477533 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485751 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485751 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.477533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.010037
Printed all double excitations greater than 0.199748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7357 %
Double Excitation Contribution (+/-): 0.2028 % / 99.0615 %
||T1||/||T2|| : 0.0861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.056825 |
| 3 2 | 1 1 | 17 | | 0.056825 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.457762 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.500155 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.500155 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.457762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.017155
Printed all double excitations greater than 0.199263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6067 %
Double Excitation Contribution (+/-): 11.7738 % / 85.6195 %
||T1||/||T2|| : 0.1636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.100796 |
| 2 3 | 2 1 | 33 | | 0.041190 |
| 3 2 | 1 1 | 17 | | -0.100796 |
| 3 2 | 2 1 | 18 | | -0.041190 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.350793 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.421207 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (+) 21367 | 0.225854 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.198751 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.355244 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (+) 23207 | -0.225854 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.198751 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.355244 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.421207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.032290
Printed all double excitations greater than 0.197376
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= 0.195272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146519 3.986980
2 0.199811 5.437129
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= 0.199811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146355 3.982522
2 0.199623 5.432023
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= 0.199623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146362 3.982708
2 0.199631 5.432233
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.922885141330511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2494 %
Double Excitation Contribution (+/-): 0.0624 % / 99.6883 %
||T1||/||T2|| : 0.0500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.030828 |
| 2 3 | 5 1 | 36 | | 0.010668 |
| 3 2 | 1 1 | 17 | | 0.030828 |
| 3 2 | 5 1 | 21 | | 0.010668 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.477851 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485460 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485460 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.477851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.009987
Printed all double excitations greater than 0.199750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7302 %
Double Excitation Contribution (+/-): 0.1948 % / 99.0749 %
||T1||/||T2|| : 0.0858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.056558 |
| 3 2 | 1 1 | 17 | | 0.056558 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.459737 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.498746 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.498746 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.459737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.017091
Printed all double excitations greater than 0.199268
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148247 4.033999
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148181 4.032208
Converged root to diff. 0.000066 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.974335096127916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2484 %
Double Excitation Contribution (+/-): 0.0623 % / 99.6893 %
||T1||/||T2|| : 0.0499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.030742 |
| 2 3 | 5 1 | 36 | | 0.010680 |
| 3 2 | 1 1 | 17 | | 0.030742 |
| 3 2 | 5 1 | 21 | | 0.010680 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.477927 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485387 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485387 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.477927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.009968
Printed all double excitations greater than 0.199751
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.521787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.0495024834 -1.3470310952
2 0.0713807289 1.9423684392
3 0.3071748540 8.3586529708
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.172018503929493
@@ 5 2 -109.051135291631411
@@ 5 3 -108.815341166564650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -1.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2393 %
Double Excitation Contribution : 3.7607 %
||T1||/||T2|| : 5.0588
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 | 57 | | -0.683937 |
| 7 3 | 1 1 | 73 | | -0.683937 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.039763 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | 6342 | 0.046590 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | 8119 | 0.046590 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.039763 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.057177 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.057177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196203
Printed all double excitations greater than 0.038785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7300 %
Double Excitation Contribution : 3.2700 %
||T1||/||T2|| : 5.4389
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 | 57 | | 0.694480 |
| 7 3 | 1 1 | 73 | | -0.694480 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.073727 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.073727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196703
Printed all double excitations greater than 0.036166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2158 %
Double Excitation Contribution : 6.7842 %
||T1||/||T2|| : 3.7068
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 | | 0.942425 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.096560 |
| 7 1 3 1 | 13 1 1 1 | 85 1 | 85 | 0.063116 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.061069 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.061069 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.058509 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.058509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.193097
Printed all double excitations greater than 0.052093
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= 0.307175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066207 1.801580
2 0.105173 2.861896
3 0.337961 9.196391
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= 0.337961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054161 1.473800
2 0.101302 2.756569
3 0.333861 9.084826
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= 0.333861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055832 1.519264
2 0.101833 2.771016
3 0.334412 9.099814
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= 0.334412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055609 1.513207
2 0.101762 2.769089
3 0.334340 9.097845
Converged root to diff. 0.000072 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.788176348573984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5698 %
Double Excitation Contribution : 3.4302 %
||T1||/||T2|| : 5.3059
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 | | 0.230557 |
| 6 2 | 1 1 | 57 | | -0.667183 |
| 7 3 | 1 1 | 73 | | -0.667183 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060619 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196540
Printed all double excitations greater than 0.037042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5393 %
Double Excitation Contribution : 3.4607 %
||T1||/||T2|| : 5.2816
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 | 57 | | 0.693410 |
| 7 3 | 1 1 | 73 | | -0.693410 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.073798 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.073798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196509
Printed all double excitations greater than 0.037206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8096 %
Double Excitation Contribution : 7.1904 %
||T1||/||T2|| : 3.5927
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 | | 0.921700 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.102797 |
| 7 1 3 1 | 13 1 1 1 | 85 1 | 85 | 0.058644 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.062727 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.062727 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.064298 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.064298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.192676
Printed all double excitations greater than 0.053630
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= 0.101762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124134 3.377870
2 0.125795 3.423052
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= 0.125795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118907 3.235620
2 0.123759 3.367649
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= 0.123759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119362 3.248016
2 0.123935 3.372451
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= 0.123935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119328 3.247081
2 0.123921 3.372051
Converged root to diff. 0.000015 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.998595437428804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5216 %
Double Excitation Contribution : 3.4784 %
||T1||/||T2|| : 5.2677
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 | | 0.357795 |
| 6 2 | 1 1 | 57 | | -0.637255 |
| 7 3 | 1 1 | 73 | | -0.637255 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061047 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.061047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196491
Printed all double excitations greater than 0.037301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3009 %
Double Excitation Contribution : 3.6991 %
||T1||/||T2|| : 5.1023
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 | 57 | | 0.692186 |
| 7 3 | 1 1 | 73 | | -0.692186 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.073486 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.073486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038466
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120345 3.274752
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120121 3.268648
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120164 3.269824
Converged root to diff. -0.000043 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.002352189031541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5188 %
Double Excitation Contribution : 3.4812 %
||T1||/||T2|| : 5.2655
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 | | 0.359582 |
| 6 2 | 1 1 | 57 | | -0.636734 |
| 7 3 | 1 1 | 73 | | -0.636734 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061032 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.061032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196488
Printed all double excitations greater than 0.037316
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.206187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0113614734 0.3091614169
2 0.0612461925 1.6665936757
3 0.1922524817 5.2314561459
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.111154547161988
@@ 5 2 -109.061269828021608
@@ 5 3 -108.930263538790101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.3092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3406 %
Double Excitation Contribution (+/-): 0.1492 % / 0.5102 %
||T1||/||T2|| : 12.2744
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 | 57 | | 0.691377 |
| 7 3 | 1 1 | 73 | | 0.691377 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003834 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.004337 |
| 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003547 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003834 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.004337 |
| 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003547 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008293 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006715 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004344 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004781 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003264 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008293 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006715 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004344 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004781 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003264 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011292 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003945 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009945 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003761 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.006236 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003253 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005840 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003843 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003779 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003779 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009945 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003761 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006648 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004988 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004783 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004421 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011292 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003945 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003843 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006236 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003253 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005840 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008365 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003561 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003346 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003346 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005203 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003962 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011653 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006837 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003473 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.007052 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011653 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.007052 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003628 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003542 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003419 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003961 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013564 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003275 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.005892 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006439 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004382 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004349 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003399 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005614 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011789 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003289 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004914 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003705 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011789 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004914 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005614 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006969 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004287 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008365 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011653 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003961 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003346 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005203 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003962 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.007052 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003561 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011653 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006837 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003473 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.007052 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003542 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003419 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003628 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003346 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011789 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004914 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005614 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.005892 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006439 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004382 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004349 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003399 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006969 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003705 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011789 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003289 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004914 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005614 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013564 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003275 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.004287 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006648 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004988 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004783 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3827 %
Double Excitation Contribution (+/-): 0.1025 % / 0.5148 %
||T1||/||T2|| : 12.6889
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 | 57 | | 0.700639 |
| 7 3 | 1 1 | 73 | | -0.700639 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003296 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003296 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.007189 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005660 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003978 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005040 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003448 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007189 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005660 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.003978 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005040 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003448 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009240 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003341 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004421 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.005552 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.003976 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005860 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009457 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006376 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003417 |
| 5 2 1 2 | 12 4 1 1 | 12 58 | (-) 6567 | -0.003345 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004967 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005905 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.005384 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003145 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003673 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003392 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003392 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003673 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005853 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004421 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.005552 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003976 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009457 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006376 |
| 6 3 2 3 | 8 4 1 1 | 64 73 | (-) 8344 | 0.003345 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005905 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.005384 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009240 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003341 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | -0.003145 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.005860 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003417 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004967 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007189 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003494 |
| 6 2 1 1 | 6 2 1 2 | 6 17 | (-) 14214 | -0.003281 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003847 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003151 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011434 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006659 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003415 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006942 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003817 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | 0.003405 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003549 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003681 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.007127 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012214 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005011 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005535 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003347 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003477 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011475 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003166 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004812 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003531 |
| 2 4 5 3 | 13 2 1 1 | 81 59 | (-) 17775 | -0.003159 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004131 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007189 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003681 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 20945 | -0.003281 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003847 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | -0.003151 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | -0.003494 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011434 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.006659 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003415 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006942 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003549 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003817 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | -0.003405 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003531 |
| 5 4 3 2 | 22 2 1 1 | 62 32 | (-) 22238 | 0.003159 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005011 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003477 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003347 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011475 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003166 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004812 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005535 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.007127 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.012214 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004131 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005764 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005567 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (+) 27193 | 0.003175 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003819 |
| 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | 0.003172 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008792 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005702 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005576 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006100 |
| 7 3 2 2 | 1 1 1 1 | 17 17 | (-) 27239 | 0.003309 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005764 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005567 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (+) 28057 | -0.003175 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003819 |
| 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | -0.003172 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005853 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008792 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005702 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005576 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006100 |
| 6 2 3 3 | 9 1 1 1 | 41 32 | (-) 28103 | -0.003309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.003143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0887 %
Double Excitation Contribution (+/-): 0.1341 % / 0.7772 %
||T1||/||T2|| : 10.4273
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 | | 0.954478 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.022746 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.022746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019093
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= 0.192252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.011389 0.309901
2 0.062113 1.690171
3 0.192692 5.243406
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= 0.192692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.011388 0.309896
2 0.062087 1.689462
3 0.192678 5.243045
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.929837672693566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3411 %
Double Excitation Contribution (+/-): 0.1490 % / 0.5100 %
||T1||/||T2|| : 12.2784
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 | 57 | | 0.691288 |
| 7 3 | 1 1 | 73 | | 0.691288 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003838 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.004341 |
| 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003549 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003838 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.004341 |
| 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003549 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008309 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006729 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004353 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004779 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003263 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008309 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006729 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004353 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004779 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003263 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011279 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003940 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009931 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003754 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.006216 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003249 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005842 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003845 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003777 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003777 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009931 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003754 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006636 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004980 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004775 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004416 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011279 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003940 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003845 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.006216 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003249 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005842 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008367 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003557 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003348 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003348 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005208 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003965 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011649 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006836 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003473 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.007051 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011649 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.007051 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003626 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003541 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003417 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003959 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013570 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003275 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.005881 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006430 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004374 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004349 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003398 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005613 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011786 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003287 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004912 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003703 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011786 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004912 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005613 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006965 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004287 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008367 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011649 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003959 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003348 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005208 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003965 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.007051 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003557 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011649 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006836 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003473 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.007051 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003541 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003417 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003626 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003348 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011786 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004912 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005613 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.005881 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006430 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004374 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004349 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003398 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006965 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003703 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011786 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003287 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004912 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005613 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013570 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003275 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.004287 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006636 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004980 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004775 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.6895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3823 %
Double Excitation Contribution (+/-): 0.1022 % / 0.5154 %
||T1||/||T2|| : 12.6846
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 | 57 | | 0.700614 |
| 7 3 | 1 1 | 73 | | -0.700614 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003301 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003301 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.007222 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005679 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003997 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005048 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003453 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007222 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005679 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.003997 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005048 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003453 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009220 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003333 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004584 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.005645 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004055 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005813 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009462 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006376 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003415 |
| 5 2 1 2 | 12 4 1 1 | 12 58 | (-) 6567 | -0.003344 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004968 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005904 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.005382 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003146 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003672 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003375 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003375 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003672 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005815 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004584 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.005645 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004055 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009462 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006376 |
| 6 3 2 3 | 8 4 1 1 | 64 73 | (-) 8344 | 0.003344 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005904 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.005382 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009220 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003333 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | -0.003146 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.005813 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003415 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004968 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007192 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003494 |
| 6 2 1 1 | 6 2 1 2 | 6 17 | (-) 14214 | -0.003282 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003848 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003151 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011433 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006660 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003416 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006943 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003818 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | 0.003405 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003545 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003685 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.007075 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012208 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005021 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005536 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003352 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003478 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011474 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003168 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004813 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003532 |
| 2 4 5 3 | 13 2 1 1 | 81 59 | (-) 17775 | -0.003158 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004133 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007192 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003685 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 20945 | -0.003282 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003848 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | -0.003151 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | -0.003494 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011433 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.006660 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003416 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006943 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003545 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003818 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | -0.003405 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003532 |
| 5 4 3 2 | 22 2 1 1 | 62 32 | (-) 22238 | 0.003158 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005021 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003478 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003352 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011474 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003168 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004813 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005536 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.007075 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.012208 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004133 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005765 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005568 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (+) 27193 | 0.003175 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003819 |
| 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | 0.003173 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008788 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005701 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005576 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006101 |
| 7 3 2 2 | 1 1 1 1 | 17 17 | (-) 27239 | 0.003309 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005765 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005568 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (+) 28057 | -0.003175 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003819 |
| 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | -0.003173 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005815 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008788 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005701 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005576 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006101 |
| 6 2 3 3 | 9 1 1 1 | 41 32 | (-) 28103 | -0.003309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0883 %
Double Excitation Contribution (+/-): 0.1340 % / 0.7777 %
||T1||/||T2|| : 10.4253
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 | | 0.954351 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.022792 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.022792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019096
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= 0.062087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.011621 0.316234
2 0.069229 1.883813
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= 0.069229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.011603 0.315726
2 0.068886 1.874495
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= 0.068886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.011603 0.315735
2 0.068903 1.874942
Converged root to diff. -0.000016 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.053613150322263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.3157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3449 %
Double Excitation Contribution (+/-): 0.1474 % / 0.5077 %
||T1||/||T2|| : 12.3145
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 | 57 | | 0.690511 |
| 7 3 | 1 1 | 73 | | 0.690511 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003884 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.004366 |
| 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003574 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003884 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.004366 |
| 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003574 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008456 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006814 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004407 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004787 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003257 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008456 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006814 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004407 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004787 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003257 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011239 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003910 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009892 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003726 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005982 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005864 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003871 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003755 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003755 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009892 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003726 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006528 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004925 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004729 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004389 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011239 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003910 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003871 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005982 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005864 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008385 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003519 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003365 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003365 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005250 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.003992 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011599 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006811 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003463 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.007037 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011599 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.007037 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003606 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003522 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003382 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003929 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013457 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003251 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.005778 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006363 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004330 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004327 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003392 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005603 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011741 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003280 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004902 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003695 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011741 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004902 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005603 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006935 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004280 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008385 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011599 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003929 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003365 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005250 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.003992 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.007037 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003519 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011599 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006811 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003463 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.007037 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003522 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003382 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003606 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003365 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011741 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004902 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005603 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.005778 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006363 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004330 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004327 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003392 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006935 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003695 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011741 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003280 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004902 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005603 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013457 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003251 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.004280 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006528 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004925 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004729 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.003238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.8749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3784 %
Double Excitation Contribution (+/-): 0.0997 % / 0.5219 %
||T1||/||T2|| : 12.6437
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 | 57 | | 0.700406 |
| 7 3 | 1 1 | 73 | | -0.700406 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003358 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003358 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.007493 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005823 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004139 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005117 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003495 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007493 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005823 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004139 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005117 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003495 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009115 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003283 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005863 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.006358 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004646 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005371 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009520 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006375 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003405 |
| 5 2 1 2 | 12 4 1 1 | 12 58 | (-) 6567 | -0.003329 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004977 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.005906 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.005366 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003154 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003656 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003240 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003240 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003656 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005479 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005863 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.006358 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004646 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009520 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006375 |
| 6 3 2 3 | 8 4 1 1 | 64 73 | (-) 8344 | 0.003329 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.005906 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.005366 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009115 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003283 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | -0.003154 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.005371 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003405 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004977 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.007212 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003498 |
| 6 2 1 1 | 6 2 1 2 | 6 17 | (-) 14214 | -0.003290 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003854 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011421 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006665 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003422 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006947 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003828 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (-) 14178 | 0.003405 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003507 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003712 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.006621 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012249 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005092 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005541 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003396 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003482 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011458 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003183 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004811 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003538 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004143 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007212 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003712 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 20945 | -0.003290 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003854 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | -0.003498 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011421 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.006665 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003422 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006947 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003507 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003828 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (-) 20901 | -0.003405 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003538 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005092 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003482 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003396 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011458 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003183 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004811 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | -0.005541 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006621 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.012249 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.004143 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005769 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005571 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (+) 27193 | 0.003179 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003823 |
| 6 4 3 1 | 2 8 1 2 | 34 16 | (-) 27200 | 0.003182 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.008771 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005694 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005574 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006102 |
| 7 3 2 2 | 1 1 1 1 | 17 17 | (-) 27239 | 0.003313 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005769 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005571 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (+) 28057 | -0.003179 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003823 |
| 8 2 1 3 | 2 1 1 1 | 2 32 | (-) 28064 | -0.003182 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005479 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.008771 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005694 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005574 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006102 |
| 6 2 3 3 | 9 1 1 1 | 41 32 | (-) 28103 | -0.003313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.003154
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.011603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.011717 0.318849
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.011717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.011717 0.318846
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.110798645460278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3468 %
Double Excitation Contribution (+/-): 0.1467 % / 0.5066 %
||T1||/||T2|| : 12.3323
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 | 57 | | 0.690216 |
| 7 3 | 1 1 | 73 | | 0.690216 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003901 |
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.004370 |
| 6 1 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003581 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003901 |
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.004370 |
| 7 1 3 1 | 3 1 1 1 | 75 1 | (-) 75 | 0.003581 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.008508 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.006845 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004428 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004790 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003256 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.008508 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006845 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004428 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004790 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003256 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011215 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003894 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009869 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003711 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.005885 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005870 |
| 5 2 1 2 | 17 7 1 1 | 17 61 | (-) 6917 | 0.003879 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003743 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003743 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009869 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003711 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006481 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004900 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004707 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.004376 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011215 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003894 |
| 7 3 3 3 | 12 7 1 1 | 84 76 | (-) 8709 | 0.003879 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005885 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005870 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003233 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003233 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.008389 |
| 6 2 1 1 | 15 1 2 1 | 31 1 | (-) 12911 | 0.003504 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003370 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003370 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.005263 |
| 6 2 1 1 | 8 7 2 2 | 24 22 | (-) 14647 | 0.004000 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011579 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.006802 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003459 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.007031 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011579 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.007031 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003599 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003514 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003369 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003916 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013405 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003240 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.005734 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006336 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004310 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004314 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003387 |
| 8 1 3 2 | 7 11 1 1 | 67 41 | (-) 16267 | -0.005600 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011723 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003277 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | -0.004898 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003690 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011723 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004898 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.005600 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006921 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.004277 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.008389 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011579 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003916 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003370 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.005263 |
| 7 3 1 1 | 8 7 2 2 | 24 22 | (-) 21370 | 0.004000 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.007031 |
| 8 3 2 1 | 7 1 1 1 | 39 1 | (-) 19642 | 0.003504 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011579 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.006802 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003459 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.007031 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003514 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003369 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003599 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003370 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011723 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004898 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.005600 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.005734 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.006336 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004310 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004314 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003387 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006921 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003690 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011723 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003277 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004898 |
| 5 1 3 3 | 11 11 1 1 | 51 49 | (-) 23638 | 0.005600 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013405 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003240 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.004277 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006481 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004900 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004707 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.004376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.003233
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.521564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1055034135 2.8708939207
2 0.2004095376 5.4534209269
3 0.4563796589 12.4187222444
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.017012607010315
@@ 6 2 -108.922106482930118
@@ 6 3 -108.666136361609617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4297 %
Double Excitation Contribution : 3.5703 %
||T1||/||T2|| : 5.1970
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 | | 0.976970 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.056806 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.057584 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.042030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196397
Printed all double excitations greater than 0.037790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4242 %
Double Excitation Contribution : 3.5758 %
||T1||/||T2|| : 5.1928
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 | 33 | | 0.968647 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.055704 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.049245 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.048241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0265 %
Double Excitation Contribution : 64.9735 %
||T1||/||T2|| : 0.7342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.570381 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.595398 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.251028 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | -0.175685 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.362471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.118366
Printed all double excitations greater than 0.161212
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= 0.456380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113579 3.090638
2 0.207726 5.652512
3 0.460631 12.534398
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= 0.460631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113096 3.077506
2 0.207282 5.640417
3 0.460368 12.527243
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= 0.460368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113125 3.078277
2 0.207308 5.641127
3 0.460388 12.527793
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.662128097593012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2807 %
Double Excitation Contribution : 3.7193 %
||T1||/||T2|| : 5.0879
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 | | 0.976131 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058121 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.062808 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.041685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196245
Printed all double excitations greater than 0.038571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3860 %
Double Excitation Contribution : 3.6140 %
||T1||/||T2|| : 5.1643
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 | 33 | | 0.968132 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.055405 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.049809 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.047840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196353
Printed all double excitations greater than 0.038021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0247 %
Double Excitation Contribution : 63.9753 %
||T1||/||T2|| : 0.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.578269 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.590439 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.246079 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | -0.174034 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.362462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.120041
Printed all double excitations greater than 0.159969
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= 0.207308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134737 3.666376
2 0.227949 6.202814
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= 0.227949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133382 3.629502
2 0.226611 6.166390
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= 0.226611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133467 3.631824
2 0.226698 6.168780
Converged root to diff. -0.000088 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.895817532597533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8262 %
Double Excitation Contribution : 4.1738 %
||T1||/||T2|| : 4.7916
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 | | 0.973480 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.061380 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.076244 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.041588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2667 %
Double Excitation Contribution : 3.7333 %
||T1||/||T2|| : 5.0780
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 | 33 | | 0.966492 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.054337 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.050921 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.046510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038643
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139180 3.787276
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138855 3.778450
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138873 3.778930
Converged root to diff. -0.000018 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.983642906712674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6936 %
Double Excitation Contribution : 4.3064 %
||T1||/||T2|| : 4.7140
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 | | 0.972669 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062173 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.079692 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.042769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195646
Printed all double excitations greater than 0.041504
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.538534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0744127550 2.0248740658
2 0.1695185322 4.6128339107
3 0.4794041041 13.0452492691
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.048103265549088
@@ 6 2 -108.952997488314935
@@ 6 3 -108.643111916404678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0509 %
Double Excitation Contribution (+/-): 0.1892 % / 0.7600 %
||T1||/||T2|| : 10.2156
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 | | 0.981911 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025483 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.021342 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | -0.020154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0742 %
Double Excitation Contribution (+/-): 0.1313 % / 0.7945 %
||T1||/||T2|| : 10.3449
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 | 33 | | 0.970893 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.028861 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.027426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8348 %
Double Excitation Contribution (+/-): 7.8502 % / 73.3150 %
||T1||/||T2|| : 0.4817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.150315 |
| 5 2 | 2 1 | 34 | | -0.115271 |
| 6 1 | 1 1 | 1 | | -0.367550 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.623054 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.215618 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.495196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.086798
Printed all double excitations greater than 0.180184
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= 0.479404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080473 2.189789
2 0.174992 4.761783
3 0.484413 13.181547
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= 0.484413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080000 2.176904
2 0.174565 4.750144
3 0.484013 13.170670
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= 0.484013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080036 2.177902
2 0.174598 4.751046
3 0.484050 13.171683
Converged root to diff. -0.000037 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.638465564657977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0402 %
Double Excitation Contribution (+/-): 0.1844 % / 0.7753 %
||T1||/||T2|| : 10.1582
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 | | 0.981578 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025126 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.022611 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.019655 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | -0.020094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0733 %
Double Excitation Contribution (+/-): 0.1293 % / 0.7974 %
||T1||/||T2|| : 10.3395
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 | 33 | | 0.970476 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.028703 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.027300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5401 %
Double Excitation Contribution (+/-): 7.1450 % / 70.3148 %
||T1||/||T2|| : 0.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.152591 |
| 5 2 | 2 1 | 34 | | -0.116944 |
| 6 1 | 1 1 | 1 | | -0.415531 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.600875 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.205147 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.497835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.094953
Printed all double excitations greater than 0.176023
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= 0.174598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100822 2.743510
2 0.194369 5.289063
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= 0.194369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099853 2.717145
2 0.193417 5.263156
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= 0.193417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099900 2.718408
2 0.193462 5.264372
Converged root to diff. -0.000045 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.929053895447566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9957 %
Double Excitation Contribution (+/-): 0.1680 % / 0.8363 %
||T1||/||T2|| : 9.9284
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 | | 0.980246 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023675 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.026756 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.022381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0689 %
Double Excitation Contribution (+/-): 0.1227 % / 0.8084 %
||T1||/||T2|| : 10.3150
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 | 33 | | 0.968804 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.027941 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.026651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019299
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.099900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104170 2.834616
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103992 2.829772
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104000 2.829974
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.018516376778635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9866 %
Double Excitation Contribution (+/-): 0.1646 % / 0.8488 %
||T1||/||T2|| : 9.8830
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 | | 0.979934 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023342 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.027490 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.022884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020134
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.521564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1055034135 2.8708939207
2 0.2004095376 5.4534209269
3 0.4563796589 12.4187222444
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.017012607010329
@@ 7 2 -108.922106482930118
@@ 7 3 -108.666136361609631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4297 %
Double Excitation Contribution : 3.5703 %
||T1||/||T2|| : 5.1970
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 | | 0.976970 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.056806 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.057584 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.042030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196397
Printed all double excitations greater than 0.037790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4242 %
Double Excitation Contribution : 3.5758 %
||T1||/||T2|| : 5.1928
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 | 41 | | 0.968647 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.055704 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.049245 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.048241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.0265 %
Double Excitation Contribution : 64.9735 %
||T1||/||T2|| : 0.7342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.570381 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.251028 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.595398 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.175685 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.362471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.118366
Printed all double excitations greater than 0.161212
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= 0.456380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113579 3.090638
2 0.207726 5.652512
3 0.460631 12.534398
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= 0.460631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113096 3.077506
2 0.207282 5.640417
3 0.460368 12.527243
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= 0.460368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113125 3.078277
2 0.207308 5.641127
3 0.460388 12.527793
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.662128097593040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2807 %
Double Excitation Contribution : 3.7193 %
||T1||/||T2|| : 5.0879
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 | | 0.976131 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058121 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.062808 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.041685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196245
Printed all double excitations greater than 0.038571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3860 %
Double Excitation Contribution : 3.6140 %
||T1||/||T2|| : 5.1643
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 | 41 | | 0.968132 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.055405 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.049809 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.047840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196353
Printed all double excitations greater than 0.038021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0247 %
Double Excitation Contribution : 63.9753 %
||T1||/||T2|| : 0.7504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.578269 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.246079 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.590439 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | -0.174034 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.362462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.120041
Printed all double excitations greater than 0.159969
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= 0.207308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134737 3.666376
2 0.227949 6.202814
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= 0.227949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133382 3.629502
2 0.226611 6.166390
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= 0.226611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133467 3.631824
2 0.226698 6.168780
Converged root to diff. -0.000088 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.895817532597533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8262 %
Double Excitation Contribution : 4.1738 %
||T1||/||T2|| : 4.7916
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 | | 0.973480 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.061380 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.076244 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.041588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2667 %
Double Excitation Contribution : 3.7333 %
||T1||/||T2|| : 5.0780
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 | 41 | | 0.966492 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.054337 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.050921 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.046510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038643
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139180 3.787276
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138855 3.778450
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138873 3.778930
Converged root to diff. -0.000018 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.983642906712689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6936 %
Double Excitation Contribution : 4.3064 %
||T1||/||T2|| : 4.7140
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 | | 0.972669 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.062173 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.079692 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.042769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195646
Printed all double excitations greater than 0.041504
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.538534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0744127550 2.0248740658
2 0.1695185322 4.6128339107
3 0.4794041041 13.0452492691
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.048103265549102
@@ 7 2 -108.952997488314935
@@ 7 3 -108.643111916404692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0509 %
Double Excitation Contribution (+/-): 0.1892 % / 0.7600 %
||T1||/||T2|| : 10.2156
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 | | 0.981911 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025483 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.021342 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | -0.020154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0742 %
Double Excitation Contribution (+/-): 0.1313 % / 0.7945 %
||T1||/||T2|| : 10.3449
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 | 41 | | 0.970893 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.028861 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.027426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8348 %
Double Excitation Contribution (+/-): 7.8502 % / 73.3150 %
||T1||/||T2|| : 0.4817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.150315 |
| 5 3 | 2 1 | 42 | | -0.115271 |
| 7 1 | 1 1 | 1 | | -0.367550 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.215618 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.623054 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.495196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.086798
Printed all double excitations greater than 0.180184
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= 0.479404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080473 2.189789
2 0.174992 4.761783
3 0.484413 13.181547
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= 0.484413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080000 2.176904
2 0.174565 4.750144
3 0.484013 13.170670
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= 0.484013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080036 2.177902
2 0.174598 4.751046
3 0.484050 13.171683
Converged root to diff. -0.000037 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.638465564657992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0402 %
Double Excitation Contribution (+/-): 0.1844 % / 0.7753 %
||T1||/||T2|| : 10.1582
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 | | 0.981578 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.025126 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.022611 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.019655 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | -0.020094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0733 %
Double Excitation Contribution (+/-): 0.1293 % / 0.7974 %
||T1||/||T2|| : 10.3395
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 | 41 | | 0.970476 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.028703 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.027300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5401 %
Double Excitation Contribution (+/-): 7.1450 % / 70.3148 %
||T1||/||T2|| : 0.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.152591 |
| 5 3 | 2 1 | 42 | | -0.116944 |
| 7 1 | 1 1 | 1 | | -0.415531 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.205147 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.600875 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.497835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.094953
Printed all double excitations greater than 0.176023
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= 0.174598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100822 2.743510
2 0.194369 5.289063
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= 0.194369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099853 2.717145
2 0.193417 5.263156
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= 0.193417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.099900 2.718408
2 0.193462 5.264372
Converged root to diff. -0.000045 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.929053895447566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9957 %
Double Excitation Contribution (+/-): 0.1680 % / 0.8363 %
||T1||/||T2|| : 9.9284
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 | | 0.980246 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023675 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.026756 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.022381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0689 %
Double Excitation Contribution (+/-): 0.1227 % / 0.8084 %
||T1||/||T2|| : 10.3150
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 | 41 | | 0.968804 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.027941 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.026651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019299
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.099900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104170 2.834616
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103992 2.829772
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104000 2.829974
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.018516376778649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9866 %
Double Excitation Contribution (+/-): 0.1646 % / 0.8488 %
||T1||/||T2|| : 9.8830
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 | | 0.979934 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023342 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.027490 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.022884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020134
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.669395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0020942847 0.0569883844
2 0.0330707727 0.8999015027
3 0.6051642653 16.4673573328
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.120421735871759
@@ 8 2 -109.089445247804008
@@ 8 3 -108.517351755241378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.0570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7781 %
Double Excitation Contribution : 2.2219 %
||T1||/||T2|| : 6.6337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.698102 |
| 7 2 | 1 1 | 17 | | 0.698102 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.006428 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.006428 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010427 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | -0.007205 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | -0.006158 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.011021 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007761 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006021 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.011021 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011306 |
| 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | -0.006273 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.008306 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006106 |
| 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.006073 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.011021 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011306 |
| 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | 0.006273 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007761 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006021 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008306 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006106 |
| 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.006073 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010427 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | 0.007205 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | 0.006158 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.011021 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013268 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.020895 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | 0.007345 |
| 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | 0.006271 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.013148 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.020895 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013148 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.006845 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007908 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.007003 |
| 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.006307 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021644 |
| 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | 0.006307 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.021644 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009341 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | 0.010530 |
| 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.010530 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.009341 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007552 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013268 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | -0.007345 |
| 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | -0.006271 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.020895 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013148 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.020895 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.013148 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007908 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.007003 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.006845 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.021644 |
| 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.006307 |
| 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | -0.006307 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021644 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.009341 |
| 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.010530 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009341 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | -0.010530 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007552 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010427 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007205 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006852 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.011021 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.020387 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008480 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.007827 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008272 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012648 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008358 |
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | -0.006627 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007169 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006806 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.010284 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.011021 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024516 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.006803 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011306 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.007060 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006329 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.009053 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.007763 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006158 |
| 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.006273 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.021099 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012103 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006803 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010427 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007205 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.007827 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.011021 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.021099 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006852 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008358 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012103 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008272 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.010284 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.011021 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024516 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006803 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011306 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.007060 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006329 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.007763 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006158 |
| 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.006273 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.020387 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008480 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012648 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006806 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006803 |
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | 0.006627 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.009053 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.005962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 0.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7418 %
Double Excitation Contribution : 3.2582 %
||T1||/||T2|| : 5.4490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.694857 |
| 7 2 | 1 1 | 17 | | 0.694857 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.073038 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.073038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196715
Printed all double excitations greater than 0.036101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8601 %
Double Excitation Contribution : 31.1399 %
||T1||/||T2|| : 1.4870
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 | 34 | | 0.582703 |
| 7 2 | 2 1 | 18 | | 0.582710 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.222845 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.135905 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.222843 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.135906 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.225826 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.225824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.165964
Printed all double excitations greater than 0.111606
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= 0.605164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.023189 0.630992
2 0.052027 1.415718
3 0.609777 16.592886
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= 0.609777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.021829 0.593996
2 0.050801 1.382365
3 0.609462 16.584303
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= 0.609462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.021920 0.596483
2 0.050884 1.384625
3 0.609482 16.584852
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.513033922849999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8604 %
Double Excitation Contribution : 2.1396 %
||T1||/||T2|| : 6.7629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.698223 |
| 7 2 | 1 1 | 17 | | 0.698223 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.006623 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.006623 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010527 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | -0.007252 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | -0.006206 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010891 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008131 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006159 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010891 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011415 |
| 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | -0.006316 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.008840 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006269 |
| 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.006173 |
| 1 3 5 2 | 12 12 1 1 | 100 28 | 3205 | -0.005885 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010891 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011415 |
| 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | 0.006316 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008131 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006159 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008840 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006269 |
| 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.006173 |
| 6 2 2 3 | 3 5 1 1 | 59 36 | 4084 | 0.005885 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010527 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | 0.007252 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | 0.006206 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010891 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013425 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021091 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 7552 | 0.005979 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | 0.007416 |
| 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | 0.006299 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.013235 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021091 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013235 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.006915 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007847 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.006917 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | 7538 | -0.005979 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.006309 |
| 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.006312 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021829 |
| 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | 0.006312 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.021829 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009395 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | 0.010607 |
| 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.010607 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.009395 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007611 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013425 |
| 7 2 1 1 | 6 2 1 2 | 6 17 | 14267 | 0.005979 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | 14288 | 0.005979 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | -0.007416 |
| 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | -0.006299 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021091 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013235 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021091 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.013235 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007847 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.006917 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.006915 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.021829 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.006309 |
| 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.006312 |
| 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | -0.006312 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021829 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.009395 |
| 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.010607 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009395 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | -0.010607 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007611 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010527 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007252 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010891 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.015575 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008327 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013114 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008437 |
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | -0.006652 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.007355 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006836 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009794 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010891 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.022970 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.006433 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011415 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.007086 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006401 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.009141 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.006860 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006206 |
| 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.006316 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.017278 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012405 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.006939 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010527 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007252 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010891 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.017278 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008437 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012405 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008327 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009794 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010891 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.022970 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006433 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011415 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.007086 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006401 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | 0.006860 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006206 |
| 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.006316 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.015575 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013114 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006836 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.006939 |
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | 0.006652 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.009141 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.007355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.005851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.3846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7677 %
Double Excitation Contribution : 3.2323 %
||T1||/||T2|| : 5.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.694811 |
| 7 2 | 1 1 | 17 | | 0.694811 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.073426 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.073426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196741
Printed all double excitations greater than 0.035957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7736 %
Double Excitation Contribution : 31.2264 %
||T1||/||T2|| : 1.4841
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 | 34 | | 0.582151 |
| 7 2 | 2 1 | 18 | | 0.582153 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.226244 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.135182 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.226243 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.135183 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.225737 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.225737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.165860
Printed all double excitations greater than 0.111761
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= 0.050884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107792 2.933183
2 0.129846 3.533286
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= 0.129846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100920 2.746166
2 0.123408 3.358105
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= 0.123408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101516 2.762389
2 0.123966 3.373284
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= 0.123966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101466 2.761040
2 0.123919 3.372018
Converged root to diff. 0.000047 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.998596634796215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6319 %
Double Excitation Contribution : 2.3681 %
||T1||/||T2|| : 6.4209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.696324 |
| 7 2 | 1 1 | 17 | | 0.696324 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.007974 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008494 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.007974 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008494 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.007635 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.007635 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010848 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | -0.007402 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | -0.006386 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.022504 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009452 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010195 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010426 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009709 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006748 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.016464 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012655 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.009809 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010426 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011757 |
| 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | -0.006457 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011201 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006974 |
| 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.006523 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.022504 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009452 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010195 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010426 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011757 |
| 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | 0.006457 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009709 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006748 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011201 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006974 |
| 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.006523 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010848 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | 0.007402 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | 0.006386 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.016464 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012655 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.009809 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010426 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.014014 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021726 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | 0.007678 |
| 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | 0.006377 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.013535 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021726 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013535 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.007129 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007389 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.006351 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.009105 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.006498 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.006498 |
| 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.006261 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022410 |
| 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | 0.006261 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022410 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009571 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | 0.010883 |
| 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.010883 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.009571 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007817 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.014014 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | -0.007678 |
| 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | -0.006377 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021726 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013535 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021726 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.013535 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007389 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.006351 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.007129 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022410 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.009105 |
| 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.006261 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.006498 |
| 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | -0.006261 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.006498 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022410 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.009571 |
| 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.010883 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009571 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | -0.010883 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007817 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010848 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007402 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010426 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008414 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014928 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008640 |
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | -0.006663 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.008046 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006868 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.007020 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010426 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015481 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011757 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.007070 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006577 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.009463 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006386 |
| 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.006457 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.009030 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013436 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.007391 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010848 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007402 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010426 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.009030 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008640 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013436 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008414 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.007020 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010426 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015481 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011757 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.007070 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006577 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006386 |
| 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.006457 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014928 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006868 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.007391 |
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | 0.006663 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.009463 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.008046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197618
Printed all double excitations greater than 0.006155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3008 %
Double Excitation Contribution : 3.6992 %
||T1||/||T2|| : 5.1023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.692186 |
| 7 2 | 1 1 | 17 | | 0.692186 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.073486 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.073486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038466
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103497 2.816307
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103319 2.811464
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103335 2.811879
Converged root to diff. -0.000015 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.019181356508980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6157 %
Double Excitation Contribution : 2.3843 %
||T1||/||T2|| : 6.3985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.696230 |
| 7 2 | 1 1 | 17 | | 0.696230 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.008087 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008556 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.008087 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008556 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.007660 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.007660 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010852 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | -0.007404 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | -0.006390 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.023013 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009702 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010402 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010416 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009747 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006761 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.016859 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012877 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.009990 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010416 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011761 |
| 7 3 3 2 | 11 11 1 1 | 83 27 | 3073 | -0.006460 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011262 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006990 |
| 1 3 5 2 | 10 12 1 1 | 98 28 | 3203 | -0.006531 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.023013 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009702 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010402 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010416 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011761 |
| 5 2 1 3 | 27 4 1 1 | 27 35 | 3937 | 0.006460 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009747 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006761 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011262 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006990 |
| 6 2 2 3 | 1 5 1 1 | 57 36 | 4082 | 0.006531 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010852 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | 0.007404 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | 0.006390 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.016859 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012877 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.009990 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010416 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.014025 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021734 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | 0.007682 |
| 6 3 1 1 | 8 7 2 2 | 24 22 | 7977 | 0.006378 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.013540 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021734 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.013540 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.007132 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007369 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.006329 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | 8818 | 0.009182 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.006529 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.006529 |
| 5 4 2 2 | 24 5 1 1 | 56 35 | 9088 | -0.006257 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022416 |
| 6 1 1 3 | 6 22 1 1 | 6 60 | 11113 | 0.006257 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022416 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009574 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | 0.010888 |
| 8 1 3 3 | 7 3 1 1 | 67 41 | 9597 | -0.010888 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.009574 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007818 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.014025 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | -0.007682 |
| 7 2 1 1 | 8 7 2 2 | 24 22 | 14700 | -0.006378 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021734 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.013540 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021734 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.013540 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007369 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.006329 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.007132 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022416 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | 16189 | -0.009182 |
| 7 1 1 2 | 16 13 2 1 | 32 43 | 16451 | -0.006257 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.006529 |
| 5 1 3 2 | 14 2 1 1 | 54 32 | 15560 | -0.006257 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.006529 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022416 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.009574 |
| 5 1 3 2 | 11 19 1 1 | 51 49 | 16968 | -0.010888 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009574 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | -0.010888 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007818 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010852 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | -0.007404 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010416 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008412 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014970 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008640 |
| 8 1 1 1 | 1 13 1 2 | 1 40 | 21841 | -0.006660 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.008061 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006865 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.006941 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010416 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015284 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011761 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.007065 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006576 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.009468 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006390 |
| 6 1 3 1 | 6 7 1 2 | 38 34 | 21542 | -0.006460 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.009259 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013455 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | -0.007399 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010852 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | -0.007404 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010416 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.009259 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008640 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013455 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008412 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.006941 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010416 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015284 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011761 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.007065 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006576 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006390 |
| 6 2 3 2 | 6 12 1 1 | 38 66 | 23334 | -0.006460 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014970 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006865 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | 0.007399 |
| 8 3 1 3 | 8 3 2 1 | 16 72 | 23648 | 0.006660 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.009468 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.008061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.006176
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.673193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0071335277 0.1941131639
2 0.0398943569 1.0855806729
3 0.5902523325 16.0615830008
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.115382492796485
@@ 8 2 -109.082621663647146
@@ 8 3 -108.532263688017110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3791 %
Double Excitation Contribution (+/-): 0.1239 % / 0.4970 %
||T1||/||T2|| : 12.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.701796 |
| 7 2 | 1 1 | 17 | | 0.701796 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.005147 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.004503 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.005147 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.004503 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004555 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004555 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005070 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003507 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006329 |
| 1 3 5 2 | 25 12 1 1 | 113 28 | (-) 3218 | -0.003245 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005070 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003507 |
| 5 2 1 3 | 14 5 2 1 | 42 36 | (-) 4067 | -0.003245 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008164 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006329 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003861 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003683 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.006990 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011330 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003415 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003778 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006864 |
| 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003406 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006557 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003352 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003714 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003360 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003745 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003215 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.010349 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011568 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.004388 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003462 |
| 5 4 2 2 | 24 5 1 1 | 56 35 | (-) 9088 | 0.003191 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003911 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005527 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003418 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011404 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004785 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005466 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.004014 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.006990 |
| 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003406 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003215 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003778 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006557 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003352 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011330 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006864 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003745 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003714 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003360 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003415 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011404 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.004388 |
| 7 1 1 2 | 16 13 2 1 | 32 43 | (-) 16451 | -0.003191 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003418 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003911 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003462 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005527 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004785 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005466 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.010349 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011568 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.004014 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005670 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005472 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003767 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.003560 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003704 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006818 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004275 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003994 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003557 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004221 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003276 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005797 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.009074 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006017 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003723 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003400 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004862 |
| 6 1 3 1 | 6 7 1 2 | 38 34 | (-) 21542 | 0.003264 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012174 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003686 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005670 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005472 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003767 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003683 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005797 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012174 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.003560 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004275 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003686 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004221 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003276 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.009074 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006017 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003723 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003400 |
| 6 2 3 2 | 6 12 1 1 | 38 66 | (-) 23334 | -0.003264 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008164 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003704 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003861 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006818 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003557 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004862 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.003152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9627 %
Double Excitation Contribution (+/-): 0.1374 % / 0.8999 %
||T1||/||T2|| : 9.7675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.701554 |
| 7 2 | 1 1 | 17 | | 0.701554 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.038470 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.038470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4129 %
Double Excitation Contribution (+/-): 0.8594 % / 92.7277 %
||T1||/||T2|| : 0.2618
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 | 34 | | -0.147133 |
| 7 2 | 2 1 | 18 | | -0.147133 |
| 8 1 | 1 2 | 9 | | -0.128372 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.656165 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.656165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.050647
Printed all double excitations greater than 0.193481
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= 0.590252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.022733 0.618609
2 0.054928 1.494678
3 0.597064 16.246929
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= 0.597064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.021616 0.588213
2 0.053842 1.465110
3 0.596532 16.232452
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= 0.596532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.021699 0.590464
2 0.053923 1.467317
3 0.596572 16.233552
Converged root to diff. -0.000040 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.525943944828427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.5905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3871 %
Double Excitation Contribution (+/-): 0.1179 % / 0.4950 %
||T1||/||T2|| : 12.7338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.701563 |
| 7 2 | 1 1 | 17 | | 0.701563 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.005659 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.004798 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003158 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.005659 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.004798 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003158 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004673 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003220 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004673 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003220 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005194 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003547 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007665 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003551 |
| 1 3 5 2 | 25 12 1 1 | 113 28 | (-) 3218 | -0.003257 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005194 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003547 |
| 5 2 1 3 | 14 5 2 1 | 42 36 | (-) 4067 | -0.003257 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007586 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007665 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003658 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003515 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.003551 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007047 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011378 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003494 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003799 |
| 6 3 1 1 | 8 7 2 2 | 24 22 | (-) 7977 | 0.003143 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006889 |
| 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003436 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006590 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003370 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003744 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003377 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003703 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003233 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.009559 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011775 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.004551 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003483 |
| 5 4 2 2 | 24 5 1 1 | 56 35 | (-) 9088 | 0.003187 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003659 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005547 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003437 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011444 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004797 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005488 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.004049 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007047 |
| 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003436 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003233 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003799 |
| 7 2 1 1 | 8 7 2 2 | 24 22 | (-) 14700 | 0.003143 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006590 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003370 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011378 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006889 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003703 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003744 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003377 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003494 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011444 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.004551 |
| 7 1 1 2 | 16 13 2 1 | 32 43 | (-) 16451 | -0.003187 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003437 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003659 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003483 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005547 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004797 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005488 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.009559 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011775 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.004049 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005702 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005505 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (+) 21457 | 0.003147 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003783 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006904 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004268 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.004040 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003559 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004040 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005766 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.008274 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006048 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003718 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003415 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004893 |
| 6 1 3 1 | 6 7 1 2 | 38 34 | (-) 21542 | 0.003278 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010781 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003751 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005702 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005505 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (+) 23249 | -0.003147 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003783 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003515 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005766 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010781 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004268 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003751 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004040 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.008274 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006048 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003718 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003415 |
| 6 2 3 2 | 6 12 1 1 | 38 66 | (-) 23334 | -0.003278 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007586 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003658 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006904 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003559 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004893 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.004040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.003132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9647 %
Double Excitation Contribution (+/-): 0.1315 % / 0.9038 %
||T1||/||T2|| : 9.7769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.701338 |
| 7 2 | 1 1 | 17 | | 0.701338 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.038351 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.038351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6768 %
Double Excitation Contribution (+/-): 0.8602 % / 92.4630 %
||T1||/||T2|| : 0.2675
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 | 34 | | -0.150486 |
| 7 2 | 2 1 | 18 | | -0.150486 |
| 8 1 | 1 2 | 9 | | -0.130439 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.654546 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.654546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.051679
Printed all double excitations greater than 0.193208
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= 0.053923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069627 1.894641
2 0.101964 2.774578
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= 0.101964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067213 1.828966
2 0.099469 2.706680
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= 0.099469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067347 1.832593
2 0.099599 2.710215
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= 0.099599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067340 1.832414
2 0.099592 2.710031
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.022924196796751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3792 %
Double Excitation Contribution (+/-): 0.1003 % / 0.5205 %
||T1||/||T2|| : 12.6523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.700456 |
| 7 2 | 1 1 | 17 | | 0.700456 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.003346 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003346 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.007435 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005792 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004107 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.007435 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005792 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004107 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005103 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003485 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005103 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003485 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005517 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003649 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011645 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005290 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005436 |
| 1 3 5 2 | 25 12 1 1 | 113 28 | (-) 3218 | -0.003232 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005517 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003649 |
| 5 2 1 3 | 14 5 2 1 | 42 36 | (-) 4067 | -0.003232 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005560 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011645 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005290 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005436 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007207 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011426 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003706 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003853 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006946 |
| 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003498 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006665 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003421 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003826 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003405 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003516 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003288 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006726 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012245 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005078 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003386 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003537 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005575 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003179 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003482 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011464 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004812 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005540 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.004141 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007207 |
| 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003498 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003288 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003853 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006665 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003421 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011426 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006946 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003516 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003826 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003405 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003706 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011464 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005078 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003386 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003482 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003537 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005575 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003179 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004812 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005540 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006726 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012245 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.004141 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005768 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005570 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (+) 21457 | 0.003178 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003822 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007026 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004178 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.004113 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003525 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003272 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005696 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005471 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006102 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003660 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003409 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004975 |
| 7 1 2 1 | 13 17 1 2 | 29 44 | (-) 22093 | 0.003152 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | (-) 21483 | -0.003180 |
| 6 1 3 1 | 6 7 1 2 | 38 34 | (-) 21542 | 0.003312 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006279 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003875 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005768 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005570 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (+) 23249 | -0.003178 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003822 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005696 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006279 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004178 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003875 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003272 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005471 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006102 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003660 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003409 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | (-) 23275 | 0.003180 |
| 6 2 3 2 | 6 12 1 1 | 38 66 | (-) 23334 | -0.003312 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005560 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007026 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003525 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004975 |
| 7 3 2 3 | 13 7 1 1 | 29 76 | (-) 23885 | 0.003152 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.004113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.003152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9505 %
Double Excitation Contribution (+/-): 0.1146 % / 0.9349 %
||T1||/||T2|| : 9.7102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.700338 |
| 7 2 | 1 1 | 17 | | 0.700338 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.037135 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.037135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020489
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068974 1.876873
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068895 1.874740
Converged root to diff. 0.000078 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.053620606012345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3782 %
Double Excitation Contribution (+/-): 0.0998 % / 0.5220 %
||T1||/||T2|| : 12.6422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.700406 |
| 7 2 | 1 1 | 17 | | 0.700406 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.003356 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003356 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | 0.007496 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.005829 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004141 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | 0.007496 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.005829 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004141 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005117 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.003495 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005117 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.003495 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003219 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005522 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003650 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011767 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005367 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005499 |
| 1 3 5 2 | 25 12 1 1 | 113 28 | (-) 3218 | -0.003227 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003219 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005522 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003650 |
| 5 2 1 3 | 14 5 2 1 | 42 36 | (-) 4067 | -0.003227 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005489 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011767 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005367 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005499 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.007212 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011423 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003710 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | 0.003854 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006947 |
| 5 3 2 1 | 7 1 1 1 | 39 1 | (-) 6249 | 0.003498 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.006666 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003422 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003828 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (-) 7508 | 0.003405 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003510 |
| 2 3 5 1 | 15 1 1 2 | 83 16 | (-) 7538 | -0.003291 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006624 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012244 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.005096 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003394 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003539 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.005575 |
| 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003183 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003483 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011460 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.004812 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | (-) 11298 | 0.005541 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.004144 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.007212 |
| 7 2 1 1 | 15 1 2 1 | 31 1 | (-) 12964 | 0.003498 |
| 7 2 1 1 | 11 2 2 2 | 27 17 | (-) 14288 | -0.003291 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.003854 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.006666 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003422 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011423 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006947 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003510 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003828 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (-) 14231 | 0.003405 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003710 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011460 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.005096 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003394 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003483 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003539 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.005575 |
| 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003183 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.004812 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | (-) 15753 | 0.005541 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006624 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012244 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.004144 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005769 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005571 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (+) 21457 | 0.003179 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003823 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007023 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004172 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.004111 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003522 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003237 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005694 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005376 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006102 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003656 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003405 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004978 |
| 7 1 2 1 | 13 17 1 2 | 29 44 | (-) 22093 | 0.003154 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | (-) 21483 | -0.003182 |
| 6 1 3 1 | 6 7 1 2 | 38 34 | (-) 21542 | 0.003313 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006116 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003876 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005769 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005571 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (+) 23249 | -0.003179 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003823 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005694 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006116 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004172 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003876 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003237 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005376 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006102 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003656 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003405 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | (-) 23275 | 0.003182 |
| 6 2 3 2 | 6 12 1 1 | 38 66 | (-) 23334 | -0.003313 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005489 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007023 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | 0.003522 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004978 |
| 7 3 2 3 | 13 7 1 1 | 29 76 | (-) 23885 | 0.003154 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.004111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.003154
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.4858660686
Total MP2 energy: -109.2349648929
Total CC2 energy: -109.3195307051
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5419320 | 14.74672 | 118940.321 | 81.36 |
| ^1Ag | 2 | 0.5510522 | 14.99489 | 120941.979 | 84.82 |
| ^1Ag | 3 | 0.5878252 | 15.99554 | 129012.721 | 57.65 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5014549 | 13.64528 | 110056.622 | 93.73 |
| ^3Ag | 2 | 0.5401475 | 14.69816 | 118548.672 | 95.99 |
| ^3Ag | 3 | 0.6094729 | 16.58460 | 133763.832 | 86.24 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4455076 | 12.12288 | 97777.618 | 70.00 |
| ^1B3u | 2 | 0.5881885 | 16.00542 | 129092.445 | 93.20 |
| ^1B3u | 3 | 0.6341246 | 17.25541 | 139174.254 | 87.98 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4082630 | 11.10940 | 89603.363 | 92.45 |
| ^3B3u | 2 | 0.5726697 | 15.58314 | 125686.478 | 97.77 |
| ^3B3u | 3 | 0.6182718 | 16.82403 | 135694.973 | 93.88 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4455076 | 12.12288 | 97777.619 | 70.00 |
| ^1B2u | 2 | 0.5881885 | 16.00542 | 129092.453 | 93.20 |
| ^1B2u | 3 | 0.6341243 | 17.25540 | 139174.190 | 87.98 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4082613 | 11.10935 | 89602.989 | 92.45 |
| ^3B2u | 2 | 0.5726697 | 15.58313 | 125686.467 | 97.77 |
| ^3B2u | 3 | 0.6182726 | 16.82405 | 135695.149 | 93.88 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6067494 | 16.51049 | 133166.097 | 50.90 |
| ^1B1g | 2 | 0.6154657 | 16.74767 | 135079.098 | 51.65 |
| ^1B1g | 3 | 0.7419812 | 20.19034 | 162846.048 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6141151 | 16.71092 | 134782.680 | 82.74 |
| ^3B1g | 2 | 0.6144930 | 16.72121 | 134865.632 | 80.10 |
| ^3B1g | 3 | 0.7425114 | 20.20476 | 162962.420 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3168541 | 8.62204 | 69541.442 | 96.20 |
| ^1B1u | 2 | 0.3486065 | 9.48606 | 76510.272 | 94.66 |
| ^1B1u | 3 | 0.4095991 | 11.14576 | 89896.620 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1861076 | 5.06425 | 40845.899 | 99.14 |
| ^3B1u | 2 | 0.2385762 | 6.49199 | 52361.420 | 99.09 |
| ^3B1u | 3 | 0.3171457 | 8.62997 | 69605.434 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2697404 | 7.34001 | 59201.168 | 92.93 |
| ^1B2g | 2 | 0.4026710 | 10.95724 | 88376.067 | 96.54 |
| ^1B2g | 3 | 0.6086033 | 16.56094 | 133572.975 | 77.96 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2358676 | 6.41828 | 51766.954 | 98.05 |
| ^3B2g | 2 | 0.3614959 | 9.83680 | 79339.171 | 98.99 |
| ^3B2g | 3 | 0.6034362 | 16.42033 | 132438.938 | 94.63 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2697404 | 7.34001 | 59201.168 | 92.93 |
| ^1B3g | 2 | 0.4026710 | 10.95724 | 88376.067 | 96.54 |
| ^1B3g | 3 | 0.6086033 | 16.56094 | 133572.975 | 77.96 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2358676 | 6.41828 | 51766.954 | 98.05 |
| ^3B3g | 2 | 0.3614959 | 9.83680 | 79339.171 | 98.99 |
| ^3B3g | 3 | 0.6034362 | 16.42033 | 132438.938 | 94.63 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2835916 | 7.71692 | 62241.166 | 96.85 |
| ^1Au | 2 | 0.3168544 | 8.62205 | 69541.503 | 96.20 |
| ^1Au | 3 | 0.7545783 | 20.53312 | 165610.797 | 89.96 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2385740 | 6.49193 | 52360.936 | 99.09 |
| ^3Au | 2 | 0.2799970 | 7.61911 | 61452.241 | 98.82 |
| ^3Au | 3 | 0.7534083 | 20.50128 | 165354.008 | 97.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7775987225
2 ^1Ag -108.7684784979
3 ^1Ag -108.7317054905
1 ^3Ag -108.8180758325
2 ^3Ag -108.7793832065
3 ^3Ag -108.7100578381
1 ^1B3u -108.8740230947
2 ^1B3u -108.7313422395
3 ^1B3u -108.6854061395
1 ^3B3u -108.9112677392
2 ^3B3u -108.7468609707
3 ^3B3u -108.7012589114
1 ^1B2u -108.8740230869
2 ^1B2u -108.7313422071
3 ^1B2u -108.6854064299
1 ^3B2u -108.9112694427
2 ^3B2u -108.7468610198
3 ^3B2u -108.7012581066
1 ^1B1g -108.7127813158
2 ^1B1g -108.7040650454
3 ^1B1g -108.5775495079
1 ^3B1g -108.7054156247
2 ^3B1g -108.7050376640
3 ^3B1g -108.5770192813
1 ^1B1u -109.0026765798
2 ^1B1u -108.9709242545
3 ^1B1u -108.9099315624
1 ^3B1u -109.1334230929
2 ^3B1u -109.0809545212
3 ^3B1u -109.0023850104
1 ^1B2g -109.0497903355
2 ^1B2g -108.9168597138
3 ^1B2g -108.7109274429
1 ^3B2g -109.0836631077
2 ^3B2g -108.9580348419
3 ^3B2g -108.7160944992
1 ^1B3g -109.0497903355
2 ^1B3g -108.9168597138
3 ^1B3g -108.7109274429
1 ^3B3g -109.0836631077
2 ^3B3g -108.9580348419
3 ^3B3g -108.7160944992
1 ^1Au -109.0359390846
2 ^1Au -109.0026763009
3 ^1Au -108.5649523862
1 ^3Au -109.0809567247
2 ^3Au -109.0395336903
3 ^3Au -108.5661224038
Total SCF energy: -108.4858660686
Total RSTAR energy: -109.3195307051
Total CCSD energy: -109.0425043416
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1954210 | 5.31768 | 42889.954 | 1.15 |
| ^1Ag | 2 | 0.2629968 | 7.15651 | 57721.116 | 0.04 |
| ^1Ag | 3 | 0.3216192 | 8.75170 | 70587.249 | 6.00 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3409865 | 9.27872 | 74837.892 | 3.44 |
| ^3Ag | 2 | 0.3899522 | 10.61114 | 85584.614 | 5.56 |
| ^3Ag | 3 | 0.4992858 | 13.58626 | 109580.575 | 95.47 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3100924 | 8.43804 | 68057.415 | 10.50 |
| ^1B3u | 2 | 0.3418500 | 9.30221 | 75027.394 | 0.03 |
| ^1B3u | 3 | 0.3961568 | 10.77997 | 86946.364 | 3.73 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2608924 | 7.09924 | 57259.268 | 2.00 |
| ^3B3u | 2 | 0.3275292 | 8.91252 | 71884.356 | 28.54 |
| ^3B3u | 3 | 0.3329226 | 9.05928 | 73068.056 | 0.24 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3100925 | 8.43805 | 68057.445 | 10.50 |
| ^1B2u | 2 | 0.3418500 | 9.30221 | 75027.399 | 0.03 |
| ^1B2u | 3 | 0.3961567 | 10.77997 | 86946.338 | 3.73 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2608924 | 7.09924 | 57259.268 | 2.00 |
| ^3B2u | 2 | 0.3275292 | 8.91252 | 71884.348 | 28.54 |
| ^3B2u | 3 | 0.3564740 | 9.70015 | 78237.005 | 5.10 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2629966 | 7.15650 | 57721.077 | 0.03 |
| ^1B1g | 2 | 0.3216197 | 8.75172 | 70587.354 | 3.38 |
| ^1B1g | 3 | 0.3403343 | 9.26097 | 74694.744 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1973265 | 5.36953 | 43308.154 | 0.22 |
| ^3B1g | 2 | 0.2590312 | 7.04860 | 56850.784 | 0.76 |
| ^3B1g | 3 | 0.3519408 | 9.57680 | 77242.073 | 7.18 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1733526 | 4.71716 | 38046.497 | 93.85 |
| ^1B1u | 2 | 0.2396577 | 6.52142 | 52598.795 | 94.35 |
| ^1B1u | 3 | 0.5217875 | 14.19856 | 114519.113 | 91.72 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | -0.0087255 | -0.23743 | -1915.023 | 99.44 |
| ^3B1u | 2 | 0.0828896 | 2.25554 | 18192.157 | 99.26 |
| ^3B1u | 3 | 0.2061870 | 5.61063 | 45252.810 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1674544 | 4.55667 | 36751.993 | 94.42 |
| ^1B2g | 2 | 0.2643383 | 7.19301 | 58015.557 | 95.49 |
| ^1B2g | 3 | 0.5215641 | 14.19248 | 114470.079 | 55.52 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1199006 | 3.26266 | 26315.135 | 98.88 |
| ^3B2g | 2 | 0.2164724 | 5.89051 | 47510.200 | 99.00 |
| ^3B2g | 3 | 0.5385338 | 14.65425 | 118194.505 | 90.84 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1674544 | 4.55667 | 36751.993 | 94.42 |
| ^1B3g | 2 | 0.2643383 | 7.19301 | 58015.557 | 95.49 |
| ^1B3g | 3 | 0.5215641 | 14.19248 | 114470.079 | 55.52 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1199006 | 3.26266 | 26315.135 | 98.88 |
| ^3B3g | 2 | 0.2164724 | 5.89051 | 47510.200 | 99.00 |
| ^3B3g | 3 | 0.5385338 | 14.65425 | 118194.505 | 90.84 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1495179 | 4.06859 | 32815.394 | 95.78 |
| ^1Au | 2 | 0.1733531 | 4.71718 | 38046.603 | 93.85 |
| ^1Au | 3 | 0.6693946 | 18.21515 | 146915.127 | 76.42 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0828898 | 2.25555 | 18192.217 | 99.26 |
| ^3Au | 2 | 0.1255301 | 3.41585 | 27550.679 | 98.80 |
| ^3Au | 3 | 0.6731932 | 18.31852 | 147748.824 | 90.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8470833298
2 ^1Ag -108.7795075844
3 ^1Ag -108.7208851668
1 ^3Ag -108.7015178141
2 ^3Ag -108.6525521431
3 ^3Ag -108.5432184987
1 ^1B3u -108.7324119400
2 ^1B3u -108.7006543788
3 ^1B3u -108.6463475537
1 ^3B3u -108.7816119162
2 ^3B3u -108.7149751145
3 ^3B3u -108.7095817808
1 ^1B2u -108.7324118015
2 ^1B2u -108.7006543536
3 ^1B2u -108.6463476727
1 ^3B2u -108.7816119167
2 ^3B2u -108.7149751487
3 ^3B2u -108.6860303121
1 ^1B1g -108.7795077608
2 ^1B1g -108.7208846898
3 ^1B1g -108.7021700431
1 ^3B1g -108.8451778705
2 ^3B1g -108.7834731058
3 ^3B1g -108.6905635569
1 ^1B1u -108.8691517467
2 ^1B1u -108.8028465964
3 ^1B1u -108.5207168640
1 ^3B1u -109.0512298303
2 ^3B1u -108.9596147765
3 ^3B1u -108.8363173677
1 ^1B2g -108.8750499407
2 ^1B2g -108.7781660138
3 ^1B2g -108.5209402825
1 ^3B2g -108.9226037636
2 ^3B2g -108.8260319411
3 ^3B2g -108.5039705488
1 ^1B3g -108.8750499407
2 ^1B3g -108.7781660138
3 ^1B3g -108.5209402825
1 ^3B3g -108.9226037636
2 ^3B3g -108.8260319411
3 ^3B3g -108.5039705488
1 ^1Au -108.8929864046
2 ^1Au -108.8691512617
3 ^1Au -108.3731097644
1 ^3Au -108.9596145007
2 ^3Au -108.9169742123
3 ^3Au -108.3693111617
Total SCF energy: -108.4858660686
Total RSTAR energy: -109.0425043416
Total CC3 energy: -109.1225160205
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1427396 | 3.88414 | 31327.724 | 0.88 |
| ^1Ag | 2 | 0.2194147 | 5.97058 | 48155.949 | 0.04 |
| ^1Ag | 3 | 0.2648382 | 7.20661 | 58125.265 | 2.28 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1481829 | 4.03226 | 32522.377 | 0.25 |
| ^3Ag | 2 | 0.2586131 | 7.03722 | 56759.012 | 2.57 |
| ^3Ag | 3 | 0.3087536 | 8.40161 | 67763.585 | 1.56 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2403300 | 6.53971 | 52746.327 | 5.22 |
| ^1B3u | 2 | 0.2790398 | 7.59306 | 61242.157 | 0.03 |
| ^1B3u | 3 | 0.3241359 | 8.82019 | 71139.600 | 0.53 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1874965 | 5.10204 | 41150.720 | 1.83 |
| ^3B3u | 2 | 0.2557742 | 6.95997 | 56135.952 | 9.65 |
| ^3B3u | 3 | 0.2721516 | 7.40562 | 59730.381 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2403300 | 6.53971 | 52746.327 | 5.22 |
| ^1B2u | 2 | 0.2790398 | 7.59306 | 61242.157 | 0.03 |
| ^1B2u | 3 | 0.3241359 | 8.82019 | 71139.600 | 0.53 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1874965 | 5.10204 | 41150.719 | 1.83 |
| ^3B2u | 2 | 0.2557692 | 6.95983 | 56134.844 | 9.65 |
| ^3B2u | 3 | 0.2721495 | 7.40557 | 59729.918 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2194146 | 5.97057 | 48155.930 | 0.03 |
| ^1B1g | 2 | 0.2648317 | 7.20644 | 58123.845 | 1.25 |
| ^1B1g | 3 | 0.2808396 | 7.64203 | 61637.168 | 0.51 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1481809 | 4.03221 | 32521.953 | 0.25 |
| ^3B1g | 2 | 0.1996309 | 5.43223 | 43813.913 | 0.73 |
| ^3B1g | 3 | 0.3004387 | 8.17535 | 65938.664 | 2.61 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1201638 | 3.26982 | 26372.912 | 96.52 |
| ^1B1u | 2 | 0.1239206 | 3.37205 | 27197.424 | 96.30 |
| ^1B1u | 3 | 0.3343397 | 9.09785 | 73379.076 | 92.81 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0117174 | 0.31885 | 2571.667 | 99.35 |
| ^3B1u | 2 | 0.0689029 | 1.87494 | 15122.432 | 99.38 |
| ^3B1u | 3 | 0.1926783 | 5.24304 | 42288.009 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1388731 | 3.77893 | 30479.125 | 95.69 |
| ^1B2g | 2 | 0.2266985 | 6.16878 | 49754.567 | 96.27 |
| ^1B2g | 3 | 0.4603879 | 12.52779 | 101043.469 | 36.02 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1039996 | 2.82997 | 22825.283 | 98.99 |
| ^3B2g | 2 | 0.1934621 | 5.26437 | 42460.028 | 99.07 |
| ^3B2g | 3 | 0.4840505 | 13.17168 | 106236.794 | 22.54 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1388731 | 3.77893 | 30479.125 | 95.69 |
| ^1B3g | 2 | 0.2266985 | 6.16878 | 49754.567 | 96.27 |
| ^1B3g | 3 | 0.4603879 | 12.52779 | 101043.469 | 36.02 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1039996 | 2.82997 | 22825.283 | 98.99 |
| ^3B3g | 2 | 0.1934621 | 5.26437 | 42460.028 | 99.07 |
| ^3B3g | 3 | 0.4840505 | 13.17168 | 106236.794 | 22.54 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1033347 | 2.81188 | 22679.337 | 97.62 |
| ^1Au | 2 | 0.1239194 | 3.37202 | 27197.161 | 96.30 |
| ^1Au | 3 | 0.6094821 | 16.58485 | 133765.857 | 68.77 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0688954 | 1.87474 | 15120.796 | 99.38 |
| ^3Au | 2 | 0.0995918 | 2.71003 | 21857.879 | 98.95 |
| ^3Au | 3 | 0.5965721 | 16.23355 | 130932.435 | 6.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9797764070
2 ^1Ag -108.9031013692
3 ^1Ag -108.8576778251
1 ^3Ag -108.9743331671
2 ^3Ag -108.8639029305
3 ^3Ag -108.8137624074
1 ^1B3u -108.8821860690
2 ^1B3u -108.8434762171
3 ^1B3u -108.7983801505
1 ^3B3u -108.9350195440
2 ^3B3u -108.8667418034
3 ^3B3u -108.8503643795
1 ^1B2u -108.8821860690
2 ^1B2u -108.8434762171
3 ^1B2u -108.7983801505
1 ^3B2u -108.9350195455
2 ^3B2u -108.8667468501
3 ^3B2u -108.8503664862
1 ^1B1g -108.9031014561
2 ^1B1g -108.8576842923
3 ^1B1g -108.8416764179
1 ^3B1g -108.9743350961
2 ^3B1g -108.9228851413
3 ^3B1g -108.8220773563
1 ^1B1u -109.0023521890
2 ^1B1u -108.9985954374
3 ^1B1u -108.7881763486
1 ^3B1u -109.1107986455
2 ^3B1u -109.0536131503
3 ^3B1u -108.9298376727
1 ^1B2g -108.9836429067
2 ^1B2g -108.8958175326
3 ^1B2g -108.6621280976
1 ^3B2g -109.0185163768
2 ^3B2g -108.9290538954
3 ^3B2g -108.6384655647
1 ^1B3g -108.9836429067
2 ^1B3g -108.8958175326
3 ^1B3g -108.6621280976
1 ^3B3g -109.0185163768
2 ^3B3g -108.9290538954
3 ^3B3g -108.6384655647
1 ^1Au -109.0191813565
2 ^1Au -108.9985966348
3 ^1Au -108.5130339228
1 ^3Au -109.0536206060
2 ^3Au -109.0229241968
3 ^3Au -108.5259439448
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 66010.136 18860.205
Date and time (Linux) : Fri Jan 24 19:10:58 2020
Host name : nazare116
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 hours 20 minutes 15 seconds
Total wall time used in DALTON: 5 hours 14 minutes 22 seconds
Date and time (Linux) : Fri Jan 24 19:10:58 2020
Host name : nazare116
Reference in New Issue Copy Permalink