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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-11.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 20:05:23 2020
Host name : nazare089.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.55000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.372362 0.000000 1.000000 0.000000
IC 2.372362 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 213027.75 MHz ( 7.105841 cm-1)
@ Nuclear repulsion energy : 44.545454545455 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.61 seconds
Total CPU time used in HERMIT: 2.82 seconds
Total wall time used in HERMIT: 0.72 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-16.162949 -1.434231 -0.237312
Huckel EHT eigenvalues for symmetry : 2
-0.774200
Huckel EHT eigenvalues for symmetry : 3
-0.774200
Huckel EHT eigenvalues for symmetry : 5
-15.653242 -0.756197 -0.033669
Huckel EHT eigenvalues for symmetry : 6
-0.243200
Huckel EHT eigenvalues for symmetry : 7
-0.243200
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 20:05:24 2020
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 2 1 1 0 2 0 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.25 seconds
WALL time used in FORMSUP is 0.25 seconds
@ 1 -102.502930509 7.35D+00 -1.03D+02 2 1 1 0 2 0 1 0
Virial theorem: -V/T = 1.915139
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.692101230 3.59D+00 -3.19D+00 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.850754
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -105.954170925 4.60D-01 -2.62D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.887662
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -105.962268604 7.14D-02 -8.10D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.890534
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -105.962685238 1.23D-02 -4.17D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.891077
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -105.962698844 1.65D-03 -1.36D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.891050
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -105.962699082 3.11D-04 -2.38D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.891053
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -105.962699087 2.81D-05 -5.06D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.891050
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -105.962699087 2.80D-06 -9.18D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.891050
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 10 -105.962699087 3.92D-07 -1.05D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -105.962699087043 3.92D-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 -15.81728622 -1.53287536 -0.64093412 0.29322831 0.39504401
0.79695833 1.08849240 1.17002863 1.88034139 2.53009317
2.77312726 3.04493901 3.23572079 3.65301861 5.36751779
6.38128560 6.72156628 6.96791852 8.11739211 8.39524809
9.13276427 10.01930234 10.25822186
2 B3u -1.03237004 0.29474041 1.12418353 1.20921589 2.48878871
2.70411405 2.96984837 4.57480589 7.18172150 7.48365085
8.56511611 8.63217094 9.43027434 13.39006632 15.74711038
26.14875790
3 B2u -1.03237004 0.29474041 1.12418353 1.20921589 2.48878871
2.70411405 2.96984837 4.57480589 7.18172150 7.48365085
8.56511611 8.63217094 9.43027435 13.39006632 15.74711038
26.14875790
4 B1g 0.79695833 2.53009317 3.23572079 6.72156628 6.96791852
8.39524809 10.01930234 11.24776386
5 B1u -15.50376849 -0.57024277 0.27513325 0.61538084 1.01943110
1.16519603 1.42221642 2.22116364 2.64875760 2.79801190
3.58961849 4.12256355 4.50867669 4.89073831 6.78937661
7.80707476 7.90291246 8.07057353 8.14551259 10.17354326
10.45826651 13.73169525
6 B2g 0.34061476 0.76332370 1.47191452 2.40531495 3.17905828
3.24687521 3.94755114 5.91838915 8.07489237 8.49727374
9.35428010 11.32238361 11.32704608 14.43012056 19.77045668
30.21969229
7 B3g 0.34061476 0.76332370 1.47191452 2.40531495 3.17905828
3.24687521 3.94755114 5.91838915 8.07489237 8.49727374
9.35428010 11.32238361 11.32704608 14.43012056 19.77045669
30.21969229
8 Au 1.16519603 2.79801190 4.89073831 7.90291246 8.07057353
10.17354326 14.56131539 17.66223239
E(LUMO) : 0.27513325 au (symmetry 5)
- E(HOMO) : -0.57024277 au (symmetry 5)
------------------------------------------
gap : 0.84537602 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.688 0.357
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -105.962699087043
@ Nuclear repulsion: 44.545454545455
@ Electronic energy: -150.508153632498
@ Final gradient norm: 0.000000391534
Date and time (Linux) : Thu Jan 23 20:05:24 2020
Host name : nazare089.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7047 -0.0177 -0.0005 0.0662 -0.0262 0.0000 -0.0545
2 N :s 0.0488 0.9926 -0.1026 0.1051 0.0291 0.0000 -0.4523
3 N :s 0.0181 -0.0786 0.0366 -0.4072 0.9793 0.0000 2.5766
4 N :s -0.0151 -0.3114 0.2232 1.1725 1.4043 0.0000 4.8641
5 N :s -0.0115 -0.2459 0.2855 2.8710 -1.3204 0.0000 -1.2417
6 N :pz -0.0811 -0.6753 1.0644 -0.2969 -0.1818 0.0000 0.4580
7 N :pz 0.0384 0.0601 -0.0806 -0.1658 -0.1428 -0.0000 -1.2084
8 N :pz 0.0219 0.3308 -0.3092 1.4604 2.4443 0.0000 10.2981
9 N :pz 0.0199 0.1589 -0.1411 0.7961 3.3948 0.0000 3.5290
10 N :dxx -0.0044 -0.0013 0.0077 -0.0250 0.0130 0.0913 0.0316
11 N :dyy -0.0044 -0.0013 0.0077 -0.0250 0.0130 -0.0913 0.0316
12 N :dzz 0.0101 0.0103 -0.0213 0.0163 0.0006 -0.0000 0.0089
13 N :dxx 0.0042 0.0004 -0.0044 -0.1102 0.0391 -0.4159 0.0263
14 N :dyy 0.0042 0.0004 -0.0044 -0.1102 0.0391 0.4159 0.0263
15 N :dzz -0.0525 -0.0058 0.0589 -0.5211 -0.0146 -0.0000 -0.6971
16 N :dxx -0.0015 0.0020 -0.0070 -0.4742 0.4877 0.3047 0.8938
17 N :dyy -0.0015 0.0020 -0.0070 -0.4742 0.4877 -0.3047 0.8938
18 N :dzz -0.0010 -0.0045 -0.0070 -1.0900 -0.5927 -0.0000 -2.8366
19 N :fxxz 0.0005 -0.0018 -0.0023 0.0115 -0.0010 -0.0032 -0.0098
20 N :fyyz 0.0005 -0.0018 -0.0023 0.0115 -0.0010 0.0032 -0.0098
21 N :fzzz 0.0005 -0.0024 0.0001 0.0376 0.0010 0.0000 0.0375
22 N :fxxz 0.0028 -0.0113 0.0057 -0.0425 -0.1107 -0.0067 -0.5807
23 N :fyyz 0.0028 -0.0113 0.0057 -0.0425 -0.1107 0.0067 -0.5807
24 N :fzzz 0.0049 -0.0099 0.0041 0.0304 -0.0048 0.0000 -0.2176
25 N :g500 -0.0007 -0.0000 0.0008 -0.0065 0.0072 0.0394 0.0149
26 N :g500 -0.0013 -0.0000 0.0017 -0.0130 0.0144 0.0000 0.0297
27 N :g500 0.0038 0.0014 -0.0052 0.0191 0.0029 0.0474 0.0340
28 N :g500 -0.0007 -0.0000 0.0008 -0.0065 0.0072 -0.0394 0.0149
29 N :g500 0.0038 0.0014 -0.0052 0.0191 0.0029 -0.0474 0.0340
30 N :g500 0.0043 0.0014 -0.0064 0.0140 -0.0078 -0.0000 -0.0019
Orbital 8 9 10 11 12 13
1 N :s 0.1440 -0.1942 0.0000 -0.0562 -0.3242 -0.0000
2 N :s 0.9682 -0.6905 0.0000 0.3697 -0.9148 -0.0000
3 N :s -1.0140 4.7314 0.0000 3.3677 2.1529 0.0000
4 N :s 5.9127 14.0861 -0.0000 -12.6842 -2.7440 -0.0000
5 N :s 3.3784 -0.3505 -0.0000 -2.7475 -1.6228 -0.0000
6 N :pz 0.4342 -0.4256 -0.0000 -0.4144 0.5418 -0.0000
7 N :pz -1.1099 -6.6726 0.0000 4.3713 -2.7579 0.0000
8 N :pz 6.4245 38.8739 -0.0000 -16.1216 10.6253 0.0000
9 N :pz 0.2347 2.5383 0.0000 1.1532 -0.6808 0.0000
10 N :dxx -0.0490 0.0324 0.1972 0.0772 0.1092 0.0489
11 N :dyy -0.0490 0.0324 -0.1972 0.0772 0.1092 -0.0489
12 N :dzz 0.0557 0.3285 -0.0000 -0.2497 0.1394 -0.0000
13 N :dxx -0.3127 -0.2422 -1.3354 0.6591 0.3023 -0.5152
14 N :dyy -0.3127 -0.2422 1.3354 0.6591 0.3023 0.5152
15 N :dzz -1.5793 -4.1991 0.0000 3.9791 -0.0340 0.0000
16 N :dxx -1.0358 0.7703 0.2686 1.2227 0.7721 0.0880
17 N :dyy -1.0358 0.7703 -0.2686 1.2227 0.7721 -0.0880
18 N :dzz -2.6624 -6.5234 0.0000 2.4827 0.3263 -0.0000
19 N :fxxz 0.0136 -0.0586 -0.0043 0.0214 -0.0868 0.0423
20 N :fyyz 0.0136 -0.0586 0.0043 0.0214 -0.0868 -0.0423
21 N :fzzz 0.1061 0.2076 -0.0000 -0.2159 -0.0575 -0.0000
22 N :fxxz -0.3486 -2.7363 0.0667 1.4261 -1.1125 -0.4981
23 N :fyyz -0.3486 -2.7363 -0.0667 1.4261 -1.1125 0.4981
24 N :fzzz -0.1466 -1.9316 0.0000 1.3700 -1.3933 -0.0000
25 N :g500 -0.0166 0.0139 0.1034 0.0406 0.0256 0.0164
26 N :g500 -0.0332 0.0279 0.0000 0.0812 0.0512 0.0000
27 N :g500 0.0625 0.2454 0.1253 -0.1966 0.0645 0.0642
28 N :g500 -0.0166 0.0139 -0.1034 0.0406 0.0256 -0.0164
29 N :g500 0.0625 0.2454 -0.1253 -0.1966 0.0645 -0.0642
30 N :g500 0.0444 0.1515 -0.0000 -0.1756 0.0598 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.8853 -0.2283 0.4885 -0.4560 -0.0000 0.0081 0.5803
2 N :px -0.0408 0.5662 0.9701 -1.7108 -0.0000 -0.4669 -2.3110
3 N :px -0.2499 -2.3940 -5.8460 4.8181 0.0000 -3.8864 7.2673
4 N :px -0.1790 0.9792 0.6829 -0.3348 -0.0000 0.3935 -0.6263
5 N :dxz -0.0413 0.0025 -0.1013 -0.0316 0.0000 -0.0734 -0.0345
6 N :dxz 0.0335 0.0472 0.3327 0.2289 -0.0000 0.7867 0.0392
7 N :dxz -0.0190 -0.0276 -1.2305 -1.5163 0.0000 -1.7554 -0.8346
8 N :fxxx -0.0013 0.0165 0.0334 -0.0255 0.0132 0.0400 -0.0648
9 N :fxyy -0.0013 0.0165 0.0334 -0.0255 -0.0395 0.0400 -0.0648
10 N :fxzz 0.0068 0.0071 0.0362 0.0037 -0.0000 0.0976 -0.0250
11 N :fxxx 0.0056 0.2621 0.5413 -0.6514 -0.1185 0.2710 -1.1767
12 N :fxyy 0.0056 0.2621 0.5413 -0.6514 0.3554 0.2710 -1.1767
13 N :fxzz 0.0058 0.2691 0.8350 -0.2635 -0.0000 1.5104 -0.5255
14 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 -0.0022 -0.0603 -0.0064
15 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 0.0066 -0.0603 -0.0064
16 N :g500 -0.0081 0.0003 -0.0609 -0.0714 0.0000 -0.1842 -0.0681
Orbital 8 9 10 11
1 N :px -0.1496 -2.3523 -0.0000 2.1814
2 N :px -1.9102 2.1075 -0.0000 0.8964
3 N :px -1.0462 5.6499 0.0000 -2.5724
4 N :px 0.1603 0.2751 0.0000 -0.4822
5 N :dxz -0.1352 0.5475 0.0000 0.0130
6 N :dxz -0.4547 -2.1425 -0.0000 -0.7660
7 N :dxz -1.2526 0.7180 -0.0000 0.7472
8 N :fxxx 0.0124 -0.0622 0.0492 -0.1614
9 N :fxyy 0.0124 -0.0622 -0.1476 -0.1614
10 N :fxzz 0.1079 -0.3331 -0.0000 0.0660
11 N :fxxx -0.0864 -0.5918 -0.0406 0.3728
12 N :fxyy -0.0864 -0.5918 0.1218 0.3728
13 N :fxzz 1.4786 -1.2369 0.0000 -0.4337
14 N :g500 -0.0798 0.1446 -0.1100 0.0591
15 N :g500 -0.0798 0.1446 0.3300 0.0591
16 N :g500 -0.2137 0.5940 -0.0000 0.3604
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.8853 -0.2283 0.4885 -0.4560 0.0000 0.0081 0.5803
2 N :py -0.0408 0.5662 0.9701 -1.7108 0.0000 -0.4669 -2.3110
3 N :py -0.2499 -2.3940 -5.8460 4.8181 -0.0000 -3.8864 7.2673
4 N :py -0.1790 0.9792 0.6829 -0.3348 0.0000 0.3935 -0.6263
5 N :dyz -0.0413 0.0025 -0.1013 -0.0316 -0.0000 -0.0734 -0.0345
6 N :dyz 0.0335 0.0472 0.3327 0.2289 0.0000 0.7867 0.0392
7 N :dyz -0.0190 -0.0276 -1.2305 -1.5163 -0.0000 -1.7554 -0.8346
8 N :fxxy -0.0013 0.0165 0.0334 -0.0255 -0.0395 0.0400 -0.0648
9 N :fyyy -0.0013 0.0165 0.0334 -0.0255 0.0132 0.0400 -0.0648
10 N :fyzz 0.0068 0.0071 0.0362 0.0037 0.0000 0.0976 -0.0250
11 N :fxxy 0.0056 0.2621 0.5413 -0.6514 0.3554 0.2710 -1.1767
12 N :fyyy 0.0056 0.2621 0.5413 -0.6514 -0.1185 0.2710 -1.1767
13 N :fyzz 0.0058 0.2691 0.8350 -0.2635 0.0000 1.5104 -0.5255
14 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 0.0066 -0.0603 -0.0064
15 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 -0.0022 -0.0603 -0.0064
16 N :g500 -0.0081 0.0003 -0.0609 -0.0714 -0.0000 -0.1842 -0.0681
Orbital 8 9 10 11
1 N :py -0.1496 -2.3523 -0.0000 2.1814
2 N :py -1.9102 2.1075 0.0000 0.8964
3 N :py -1.0462 5.6499 0.0000 -2.5724
4 N :py 0.1603 0.2751 0.0000 -0.4822
5 N :dyz -0.1352 0.5475 0.0000 0.0130
6 N :dyz -0.4547 -2.1425 -0.0000 -0.7660
7 N :dyz -1.2526 0.7180 0.0000 0.7472
8 N :fxxy 0.0124 -0.0622 -0.1476 -0.1614
9 N :fyyy 0.0124 -0.0622 0.0492 -0.1614
10 N :fyzz 0.1079 -0.3331 -0.0000 0.0660
11 N :fxxy -0.0864 -0.5918 0.1218 0.3728
12 N :fyyy -0.0864 -0.5918 -0.0406 0.3728
13 N :fyzz 1.4786 -1.2369 -0.0000 -0.4337
14 N :g500 -0.0798 0.1446 0.3300 0.0591
15 N :g500 -0.0798 0.1446 -0.1100 0.0591
16 N :g500 -0.2137 0.5940 0.0000 0.3604
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy -0.1826 -0.3945 -0.0978 -0.0000 2.0203 0.0851 -1.5883
2 N :dxy 0.8318 2.6709 1.0304 0.0000 -9.2022 -1.4815 10.7475
3 N :dxy -0.6093 -0.5372 -0.1759 -0.0000 0.6870 0.1025 -0.5263
4 N :fxyz 0.0064 0.0086 -0.0845 0.0000 -0.1502 0.6461 0.0345
5 N :fxyz 0.0134 -0.1334 0.9962 0.0000 -0.1663 -0.7472 -0.0805
6 N :g500 -0.0787 -0.2067 -0.0328 0.1712 0.8930 0.0551 -1.2299
7 N :g500 -0.0787 -0.2067 -0.0328 -0.1712 0.8930 0.0551 -1.2299
8 N :g500 -0.0948 -0.2507 -0.1284 -0.0000 1.2545 0.6211 -1.1441
Orbital 8
1 N :dxy 1.7108
2 N :dxy -4.6908
3 N :dxy 0.2846
4 N :fxyz 0.3044
5 N :fxyz 0.2805
6 N :g500 0.6046
7 N :g500 0.6046
8 N :g500 -0.1282
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7135 -0.0031 0.0334 -0.0578 -0.1066 0.0000 0.0642
2 N :s 0.0046 0.5366 0.3270 -0.3925 -0.1291 0.0000 0.0545
3 N :s 0.0037 -0.0152 1.4857 -7.5698 -8.9123 0.0000 10.0118
4 N :s -0.0042 -0.1633 16.8634 -56.6368 -83.6790 0.0000 47.8709
5 N :s -0.0162 -0.6452 50.6086 130.6862 -11.0299 -0.0000-126.0924
6 N :pz -0.0335 0.4016 0.1931 -0.0975 0.0985 -0.0000 -0.3580
7 N :pz 0.0275 0.0338 -1.9729 -4.9768 2.2478 0.0000 10.1952
8 N :pz -0.0057 -0.0123 -6.0916 39.0153 41.5943 -0.0000 -51.7563
9 N :pz 0.0101 0.1431 -10.2737 -20.6164 3.7640 0.0000 18.7636
10 N :dxx -0.0021 0.0014 -0.0020 0.0509 0.0404 -0.0320 -0.0785
11 N :dyy -0.0021 0.0014 -0.0020 0.0509 0.0404 0.0320 -0.0785
12 N :dzz 0.0019 0.0014 -0.0294 -0.0117 0.0622 -0.0000 0.0283
13 N :dxx 0.0004 0.0091 -0.2884 -0.9148 0.2060 -0.1907 1.7604
14 N :dyy 0.0004 0.0091 -0.2884 -0.9148 0.2060 0.1907 1.7604
15 N :dzz -0.0124 -0.0015 0.8171 -0.6861 -2.6311 0.0000 0.1631
16 N :dxx 0.0026 0.0384 -1.0772 -7.2867 -1.7741 -1.2746 10.7739
17 N :dyy 0.0026 0.0384 -1.0772 -7.2867 -1.7741 1.2746 10.7739
18 N :dzz 0.0030 0.0208 0.0503 -9.0262 -6.1312 0.0000 11.1309
19 N :fxxz -0.0004 0.0001 0.0365 0.0493 -0.0646 0.0329 -0.1156
20 N :fyyz -0.0004 0.0001 0.0365 0.0493 -0.0646 -0.0329 -0.1156
21 N :fzzz -0.0007 0.0004 -0.0042 -0.0206 -0.0007 0.0000 0.0401
22 N :fxxz 0.0037 0.0104 -0.1340 -2.8259 -1.4066 0.3676 4.6459
23 N :fyyz 0.0037 0.0104 -0.1340 -2.8259 -1.4066 -0.3676 4.6459
24 N :fzzz 0.0035 0.0105 -0.2012 -2.7101 -1.1468 0.0000 4.5700
25 N :g500 -0.0004 0.0000 0.0094 0.0458 0.0041 -0.0086 -0.0828
26 N :g500 -0.0007 0.0000 0.0189 0.0917 0.0082 -0.0000 -0.1655
27 N :g500 0.0005 0.0007 -0.0437 -0.0655 0.0730 -0.0482 0.1463
28 N :g500 -0.0004 0.0000 0.0094 0.0458 0.0041 0.0086 -0.0828
29 N :g500 0.0005 0.0007 -0.0437 -0.0655 0.0730 0.0482 0.1463
30 N :g500 0.0010 0.0004 -0.0495 -0.0850 0.0757 -0.0000 0.1809
Orbital 8 9 10 11 12
1 N :s 0.2077 -0.1297 -0.0000 0.1500 0.1790
2 N :s 1.2584 -0.7727 -0.0000 0.5737 0.1688
3 N :s 13.0931 -15.1567 -0.0000 -16.2323 19.7235
4 N :s 133.7913 -32.8677 -0.0000 101.9452 121.5371
5 N :s 19.4365 102.9423 0.0000 6.8666 44.3204
6 N :pz 0.3313 -0.3766 0.0000 -0.2089 0.6392
7 N :pz -5.0556 -17.5525 -0.0000 0.6021 -18.9184
8 N :pz -64.4466 73.7945 0.0000 -25.2597 -38.3835
9 N :pz -4.7204 -14.1787 -0.0000 -1.0028 -7.5759
10 N :dxx -0.0485 0.1415 -0.0283 -0.0554 -0.0535
11 N :dyy -0.0485 0.1415 0.0283 -0.0554 -0.0535
12 N :dzz -0.1516 -0.0825 -0.0000 -0.2320 -0.1612
13 N :dxx -0.5554 -2.8190 -0.6392 0.1892 -2.6033
14 N :dyy -0.5554 -2.8190 0.6392 0.1892 -2.6033
15 N :dzz 4.4751 0.1037 0.0000 -0.9625 8.4858
16 N :dxx 1.1866 -12.8707 -1.2339 -1.3073 -3.1923
17 N :dyy 1.1866 -12.8707 1.2339 -1.3073 -3.1923
18 N :dzz 6.9372 -13.6708 -0.0000 0.3231 1.6830
19 N :fxxz 0.1164 0.1872 0.1032 -0.1592 0.3345
20 N :fyyz 0.1164 0.1872 -0.1032 -0.1592 0.3345
21 N :fzzz -0.0092 -0.0746 -0.0000 -0.0146 -0.0554
22 N :fxxz 1.7570 -7.7679 1.0600 -2.7788 -0.5825
23 N :fyyz 1.7570 -7.7679 -1.0600 -2.7788 -0.5825
24 N :fzzz 1.4188 -7.5887 -0.0000 -0.3524 -1.4694
25 N :g500 0.0016 0.1382 -0.0072 -0.0412 0.0766
26 N :g500 0.0032 0.2764 0.0000 -0.0824 0.1532
27 N :g500 -0.1527 -0.2442 -0.1122 -0.0159 -0.3864
28 N :g500 0.0016 0.1382 0.0072 -0.0412 0.0766
29 N :g500 -0.1527 -0.2442 0.1122 -0.0159 -0.3864
30 N :g500 -0.1690 -0.3137 -0.0000 -0.1625 -0.4283
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.1721 -0.5307 -0.5888 -0.8894 -0.0000 0.5145 0.5643
2 N :px 0.5452 0.9257 -0.7071 -3.7107 0.0000 -4.6058 -7.7726
3 N :px 2.4917 5.7232 -25.4497 53.9683 -0.0000 -1.0193 59.5616
4 N :px 3.5990 3.8697 -3.8632 1.9446 0.0000 -2.2853 0.5329
5 N :dxz 0.0161 -0.0028 -0.0625 0.0484 -0.0000 0.0132 -0.1222
6 N :dxz -0.6976 -1.3855 3.7286 -5.1498 -0.0000 3.0287 -1.2499
7 N :dxz -1.2056 -2.7223 7.1924 -9.3578 -0.0000 2.5964 -8.2904
8 N :fxxx -0.0047 -0.0117 0.0607 -0.1524 0.0063 -0.0165 -0.1482
9 N :fxyy -0.0047 -0.0117 0.0607 -0.1524 -0.0188 -0.0165 -0.1482
10 N :fxzz 0.0429 0.0818 -0.1687 0.1367 0.0000 -0.2322 -0.1854
11 N :fxxx 0.0151 -0.0420 0.9240 -3.2854 -0.2897 -0.7309 -4.8369
12 N :fxyy 0.0151 -0.0420 0.9240 -3.2854 0.8691 -0.7309 -4.8369
13 N :fxzz 0.1641 0.2763 0.0649 -2.0801 0.0000 -1.9202 -3.4589
14 N :g500 0.0343 0.0571 -0.1265 0.0764 0.0384 -0.1599 -0.1944
15 N :g500 0.0343 0.0571 -0.1265 0.0764 -0.1151 -0.1599 -0.1944
16 N :g500 0.0171 0.0250 -0.0623 0.0436 0.0000 -0.0370 -0.1594
Orbital 8 9 10
1 N :px 1.4720 0.0000 -1.8697
2 N :px 13.9497 -0.0000 7.6703
3 N :px -16.6960 0.0000 16.2908
4 N :px 1.2412 -0.0000 1.3867
5 N :dxz 0.1841 -0.0000 0.2553
6 N :dxz -12.0546 0.0000 -11.3687
7 N :dxz -0.4771 0.0000 -3.1836
8 N :fxxx -0.0283 0.0202 -0.1246
9 N :fxyy -0.0283 -0.0606 -0.1246
10 N :fxzz 0.7975 -0.0000 0.5463
11 N :fxxx 2.6575 -0.2273 -0.7495
12 N :fxyy 2.6575 0.6820 -0.7495
13 N :fxzz 3.9663 -0.0000 0.8285
14 N :g500 0.6502 0.2387 0.9663
15 N :g500 0.6502 -0.7161 0.9663
16 N :g500 0.3338 -0.0000 0.2443
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.1721 -0.5307 -0.5888 -0.8894 0.0000 0.5145 0.5643
2 N :py 0.5452 0.9257 -0.7071 -3.7107 -0.0000 -4.6058 -7.7726
3 N :py 2.4917 5.7232 -25.4497 53.9683 -0.0000 -1.0193 59.5616
4 N :py 3.5990 3.8697 -3.8632 1.9446 -0.0000 -2.2853 0.5329
5 N :dyz 0.0161 -0.0028 -0.0625 0.0484 -0.0000 0.0132 -0.1222
6 N :dyz -0.6976 -1.3855 3.7286 -5.1498 0.0000 3.0287 -1.2499
7 N :dyz -1.2056 -2.7223 7.1924 -9.3578 0.0000 2.5964 -8.2904
8 N :fxxy -0.0047 -0.0117 0.0607 -0.1524 -0.0188 -0.0165 -0.1482
9 N :fyyy -0.0047 -0.0117 0.0607 -0.1524 0.0063 -0.0165 -0.1482
10 N :fyzz 0.0429 0.0818 -0.1687 0.1367 -0.0000 -0.2322 -0.1854
11 N :fxxy 0.0151 -0.0420 0.9240 -3.2854 0.8691 -0.7309 -4.8369
12 N :fyyy 0.0151 -0.0420 0.9240 -3.2854 -0.2897 -0.7309 -4.8369
13 N :fyzz 0.1641 0.2763 0.0649 -2.0801 -0.0000 -1.9202 -3.4589
14 N :g500 0.0343 0.0571 -0.1265 0.0764 -0.1151 -0.1599 -0.1944
15 N :g500 0.0343 0.0571 -0.1265 0.0764 0.0384 -0.1599 -0.1944
16 N :g500 0.0171 0.0250 -0.0623 0.0436 -0.0000 -0.0370 -0.1594
Orbital 8 9 10
1 N :py 1.4720 0.0000 -1.8697
2 N :py 13.9497 0.0000 7.6703
3 N :py -16.6960 0.0000 16.2908
4 N :py 1.2412 0.0000 1.3867
5 N :dyz 0.1841 0.0000 0.2553
6 N :dyz -12.0546 -0.0000 -11.3687
7 N :dyz -0.4771 0.0000 -3.1836
8 N :fxxy -0.0283 -0.0606 -0.1246
9 N :fyyy -0.0283 0.0202 -0.1246
10 N :fyzz 0.7975 -0.0000 0.5463
11 N :fxxy 2.6575 0.6820 -0.7495
12 N :fyyy 2.6575 -0.2273 -0.7495
13 N :fyzz 3.9663 -0.0000 0.8285
14 N :g500 0.6502 -0.7161 0.9663
15 N :g500 0.6502 0.2387 0.9663
16 N :g500 0.3338 0.0000 0.2443
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.0641 0.0565 0.1575 0.0276 0.0000 -0.0215 1.1501
2 N :dxy 0.3814 1.2783 2.8897 4.8097 0.0000 -1.2868 -16.5526
3 N :dxy 2.5491 2.4678 1.5621 1.2645 0.0000 0.7411 -0.8060
4 N :fxyz -0.0657 -0.2063 -0.2864 -0.6046 -0.0000 -0.6376 2.9854
5 N :fxyz -0.7353 -2.1200 -2.3597 -2.0362 -0.0000 -1.1542 2.8920
6 N :g500 0.0172 0.0144 0.0668 -0.2602 -0.2684 0.4110 1.2411
7 N :g500 0.0172 0.0144 0.0668 -0.2602 0.2684 0.4110 1.2411
8 N :g500 0.0964 0.2244 0.2892 0.7067 0.0000 0.6776 0.0126
Orbital 8
1 N :dxy -4.9809
2 N :dxy 25.6757
3 N :dxy -0.3263
4 N :fxyz -0.0381
5 N :fxyz -2.0242
6 N :g500 -2.4316
7 N :g500 -2.4316
8 N :g500 -2.1751
Total CPU time used in SIRIUS : 0.71 seconds
Total wall time used in SIRIUS : 0.37 seconds
Date and time (Linux) : Thu Jan 23 20:05:24 2020
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8173
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5038
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 : -106.2945992075626691
Iter. 1: Coupled cluster CC2 energy : -106.2945908706964673
Iter. 2: Coupled cluster CC2 energy : -106.2955502911544698
Iter. 3: Coupled cluster CC2 energy : -106.2956174874457957
Iter. 4: Coupled cluster CC2 energy : -106.2955941068849768
Iter. 5: Coupled cluster CC2 energy : -106.2955938380354723
Iter. 6: Coupled cluster CC2 energy : -106.2955948020732251
Iter. 7: Coupled cluster CC2 energy : -106.2955948072436740
CC2 energy converged to within 0.10D-07 is -106.295594807244
Final 2-norm of the CC vector function: 4.87722052D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.9626990870
Total MP2 energy: -106.2945992076
Total CC2 energy: -106.2955948072
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5881736259 16.0050185172
2 0.6092037751 16.5772779861
3 0.7100636022 19.3218134917
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.707421181320498
@@ 1 2 -105.686391032154376
@@ 1 3 -105.585531205092025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9111 %
Double Excitation Contribution : 3.0889 %
||T1||/||T2|| : 5.6012
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 | | 0.958633 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.061276 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.061247 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.041181 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.041181 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.039144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1450 %
Double Excitation Contribution : 3.8550 %
||T1||/||T2|| : 4.9940
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 | | 0.956321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.072347 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.062336 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.040073 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.040073 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.041392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196107
Printed all double excitations greater than 0.039268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5835 %
Double Excitation Contribution : 4.4165 %
||T1||/||T2|| : 4.6521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.946563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.088515 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.060120 |
| 1 5 5 1 | 2 1 1 2 | 90 29 | 18489 | 0.043397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.195534
Printed all double excitations greater than 0.042031
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5226298318 14.2214811523
2 0.5935806552 16.1521512693
3 0.6975055780 18.9800922709
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.772964975457242
@@ 1 2 -105.702014152006029
@@ 1 3 -105.598089229268979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3833 %
Double Excitation Contribution (+/-): 0.2035 % / 0.4132 %
||T1||/||T2|| : 12.6945
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 | | -0.648618 |
| 5 5 | 1 1 | 85 | | 0.728111 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.017607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6482 %
Double Excitation Contribution (+/-): 0.3829 % / 0.9689 %
||T1||/||T2|| : 8.5426
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 | | 0.726679 |
| 1 1 | 2 2 | 29 | | -0.232956 |
| 5 5 | 1 1 | 85 | | 0.627100 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.041229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6437 %
Double Excitation Contribution (+/-): 0.3684 % / 0.9880 %
||T1||/||T2|| : 8.5280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.950085 |
| 5 5 | 1 1 | 85 | | 0.206227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.034283 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.032083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023292
*******************************************************************************
--------------------------
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. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5868006820 15.9676588117
2 0.6139008251 16.7050912176
3 0.9573420733 26.0506029775
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.708794125275674
@@ 2 2 -105.681693982180462
@@ 2 3 -105.338252733922786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9273 %
Double Excitation Contribution : 4.0727 %
||T1||/||T2|| : 4.8532
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 | | 0.930729 |
| 6 5 | 1 1 | 66 | | 0.289094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.085936 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.054102 |
| 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.042705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8662 %
Double Excitation Contribution : 3.1338 %
||T1||/||T2|| : 5.5597
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 | | -0.269374 |
| 6 5 | 1 1 | 66 | | 0.930871 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.050388 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.052013 |
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.037500 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.040611 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.041877 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.041912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196841
Printed all double excitations greater than 0.035405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7873 %
Double Excitation Contribution : 3.2127 %
||T1||/||T2|| : 5.4887
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 | | -0.534697 |
| 6 5 | 2 1 | 67 | | 0.799492 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.037165 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.043844 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.046567 |
| 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.043936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035848
*******************************************************************************
--------------------------
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. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5422456065 14.7552535343
2 0.5902823431 16.0623996299
3 0.8912517872 24.2521948081
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.753349200756873
@@ 2 2 -105.705312464164237
@@ 2 3 -105.404343020088476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2911 %
Double Excitation Contribution (+/-): 0.1717 % / 0.5372 %
||T1||/||T2|| : 11.8348
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 | | 0.468117 |
| 6 5 | 1 1 | 66 | | 0.832455 |
| 6 5 | 2 1 | 67 | | -0.266980 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.018004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7571 %
Double Excitation Contribution (+/-): 0.3363 % / 0.9066 %
||T1||/||T2|| : 8.9140
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 | | 0.863801 |
| 6 5 | 1 1 | 66 | | -0.442784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.028198 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.025205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1418 %
Double Excitation Contribution (+/-): 0.2149 % / 0.6433 %
||T1||/||T2|| : 10.7482
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 | | 0.313300 |
| 6 5 | 2 1 | 67 | | 0.914203 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018528
*******************************************************************************
--------------------------
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. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5868006819 15.9676588110
2 0.6139008252 16.7050912211
3 0.9573420734 26.0506029808
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.708794125301324
@@ 3 2 -105.681693982052423
@@ 3 3 -105.338252733800388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9273 %
Double Excitation Contribution : 4.0727 %
||T1||/||T2|| : 4.8532
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 | | 0.930729 |
| 7 5 | 1 1 | 66 | | 0.289094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.085936 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.054102 |
| 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.042705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8662 %
Double Excitation Contribution : 3.1338 %
||T1||/||T2|| : 5.5597
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 | | -0.269374 |
| 7 5 | 1 1 | 66 | | 0.930871 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.050388 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.052013 |
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.037500 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.041912 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.041877 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.040611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196841
Printed all double excitations greater than 0.035405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7873 %
Double Excitation Contribution : 3.2127 %
||T1||/||T2|| : 5.4887
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 | | -0.534697 |
| 7 5 | 2 1 | 67 | | 0.799492 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.037165 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.043844 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.046567 |
| 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | -0.043936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035848
*******************************************************************************
--------------------------
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. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5422456065 14.7552535341
2 0.5902823431 16.0623996315
3 0.8912517871 24.2521948072
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.753349200762656
@@ 3 2 -105.705312464103685
@@ 3 3 -105.404343020122909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2911 %
Double Excitation Contribution (+/-): 0.1717 % / 0.5372 %
||T1||/||T2|| : 11.8348
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 | | 0.468117 |
| 7 5 | 1 1 | 66 | | 0.832455 |
| 7 5 | 2 1 | 67 | | -0.266980 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.018004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.016839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7571 %
Double Excitation Contribution (+/-): 0.3363 % / 0.9066 %
||T1||/||T2|| : 8.9140
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 | | 0.863801 |
| 7 5 | 1 1 | 66 | | -0.442784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.028198 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.025205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1418 %
Double Excitation Contribution (+/-): 0.2149 % / 0.6433 %
||T1||/||T2|| : 10.7482
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 | | 0.313300 |
| 7 5 | 2 1 | 67 | | 0.914203 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018528
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9675049082 26.3271477832
2 0.9733363985 26.4858307045
3 0.9879897554 26.8845688293
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.328089899003373
@@ 4 2 -105.322258408766018
@@ 4 3 -105.307605051859014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3912 %
Double Excitation Contribution : 3.6088 %
||T1||/||T2|| : 5.1682
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 | | 0.663841 |
| 3 2 | 1 1 | 17 | | 0.663841 |
| 4 1 | 1 2 | 9 | | -0.267862 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.038193 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.047954 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.047954 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.038193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3668 %
Double Excitation Contribution : 3.6332 %
||T1||/||T2|| : 5.1502
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 | | -0.690160 |
| 3 2 | 1 1 | 17 | | 0.690160 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.049531 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.039389 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.049531 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.039389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4371 %
Double Excitation Contribution : 3.5629 %
||T1||/||T2|| : 5.2026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.940216 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.058892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.196405
Printed all double excitations greater than 0.037751
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9557372145 26.0069325476
2 0.9742986910 26.5120160168
3 0.9816516136 26.7120992178
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.339857592739634
@@ 4 2 -105.321296116216885
@@ 4 3 -105.313943193649763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8525 %
Double Excitation Contribution (+/-): 0.3660 % / 0.7815 %
||T1||/||T2|| : 9.2813
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 | | 0.605597 |
| 3 2 | 1 1 | 17 | | 0.605597 |
| 4 1 | 1 2 | 9 | | -0.486855 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.004399 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.004399 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005527 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006229 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.005759 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006443 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (+) 1273 | -0.004498 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.005812 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.005585 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.008398 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005759 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (+) 2446 | -0.004498 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006443 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005527 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006229 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.004916 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.005888 |
| 7 1 5 2 | 2 1 1 1 | 67 31 | (+) 2497 | -0.009083 |
| 7 1 5 2 | 3 1 1 1 | 68 31 | (+) 2498 | -0.004687 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.004510 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.005687 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004519 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.005812 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.005585 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008398 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.004510 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.005687 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.004519 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.005888 |
| 1 6 3 5 | 20 2 1 1 | 58 67 | (+) 5404 | -0.009083 |
| 1 6 3 5 | 20 3 1 1 | 58 68 | (+) 5485 | -0.004687 |
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.012529 |
| 4 1 1 1 | 2 18 2 1 | 10 18 | (-) 7489 | 0.006201 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | 0.008249 |
| 4 1 1 1 | 2 19 2 1 | 10 19 | (-) 7543 | -0.006370 |
| 4 1 1 1 | 5 19 2 1 | 13 19 | (-) 7546 | -0.006013 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.004796 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (-) 8355 | -0.005094 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006244 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005274 |
| 4 1 1 1 | 7 7 2 2 | 15 34 | (-) 8358 | -0.004964 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.014287 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.011099 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007499 |
| 4 1 1 1 | 8 8 2 2 | 16 35 | (-) 8413 | -0.004386 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.012946 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.009429 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.009720 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.007438 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.007603 |
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | 0.005359 |
| 3 1 2 1 | 15 8 1 2 | 31 35 | (-) 8428 | -0.004632 |
| 2 1 3 1 | 5 17 1 1 | 36 17 | (-) 7461 | -0.004716 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.006502 |
| 2 1 3 1 | 4 18 1 1 | 35 18 | (-) 7514 | -0.005328 |
| 2 1 3 1 | 7 18 1 1 | 38 18 | (-) 7517 | 0.004329 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.016108 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020874 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008589 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.007550 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (+) 8384 | 0.009794 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.010738 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007475 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.008151 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.006465 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.007060 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.014002 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016912 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.007335 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.009305 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.009247 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011226 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004839 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.005221 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (+) 8443 | 0.004377 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005971 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.006502 |
| 8 1 5 1 | 4 18 1 1 | 50 18 | (-) 7529 | -0.005328 |
| 8 1 5 1 | 7 18 1 1 | 53 18 | (-) 7532 | 0.004329 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.004796 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (-) 10035 | -0.005094 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006244 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005274 |
| 3 2 2 2 | 5 11 1 1 | 21 65 | (-) 10038 | -0.004964 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.012946 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.009720 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.007603 |
| 3 2 2 2 | 6 12 1 1 | 22 66 | (-) 10093 | -0.004632 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.009429 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.016108 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020874 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008589 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.007550 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.014287 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.011099 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.007499 |
| 2 2 3 2 | 6 12 1 1 | 37 66 | (-) 10108 | -0.004386 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (+) 10064 | 0.009794 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.010738 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007475 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.008151 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.006465 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.007060 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.014002 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016912 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.007335 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.009305 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009247 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011226 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004839 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.005221 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (+) 10123 | 0.004377 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.005971 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.007438 |
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | -0.005359 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.005698 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.006325 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.005698 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.006325 |
| 8 1 1 5 | 5 12 1 1 | 5 100 | (-) 25047 | 0.005902 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.009161 |
| 8 1 1 5 | 5 13 2 1 | 13 101 | (-) 25111 | 0.004998 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.006288 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.009613 |
| 6 1 3 5 | 3 12 1 1 | 35 100 | (-) 25077 | -0.005024 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.006288 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.009613 |
| 4 1 5 5 | 3 12 1 1 | 51 100 | (-) 25093 | -0.005024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.004285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6541 %
Double Excitation Contribution (+/-): 0.4266 % / 0.9193 %
||T1||/||T2|| : 8.5616
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 | | 0.698390 |
| 3 2 | 1 1 | 17 | | -0.698390 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025085 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8796 %
Double Excitation Contribution (+/-): 0.2916 % / 0.8288 %
||T1||/||T2|| : 9.3945
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 | | 0.341209 |
| 3 2 | 1 1 | 17 | | 0.341209 |
| 4 1 | 1 2 | 9 | | 0.862619 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.022959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021169
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5577193616 15.1763158303
2 0.6049027184 16.4602402797
3 0.6798333982 18.4992077964
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.737875445626699
@@ 5 2 -105.690692088855414
@@ 5 3 -105.615761409073755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6994 %
Double Excitation Contribution : 3.3006 %
||T1||/||T2|| : 5.4127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.936040 |
| 5 1 | 1 2 | 29 | | -0.277099 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.045884 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.055805 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.091788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196672
Printed all double excitations greater than 0.036335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6485 %
Double Excitation Contribution : 4.3515 %
||T1||/||T2|| : 4.6884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.254617 |
| 1 5 | 2 1 | 90 | | -0.351640 |
| 5 1 | 1 2 | 29 | | 0.869504 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.086187 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.067360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195600
Printed all double excitations greater than 0.041720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4804 %
Double Excitation Contribution : 3.5196 %
||T1||/||T2|| : 5.2357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.915021 |
| 5 1 | 1 2 | 29 | | 0.317247 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.040464 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.040464 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.075114 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.042888 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.056136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196449
Printed all double excitations greater than 0.037521
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5136596899 13.9773911760
2 0.6005009674 16.3404625423
3 0.6699867307 18.2312663452
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.781935117307285
@@ 5 2 -105.695093839848141
@@ 5 3 -105.625608076521885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4118 %
Double Excitation Contribution (+/-): 0.1571 % / 0.4311 %
||T1||/||T2|| : 13.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.889185 |
| 5 1 | 1 2 | 29 | | -0.415652 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004933 |
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.003527 |
| 5 1 1 1 | 8 1 2 2 | 36 28 | (+) 3141 | -0.003552 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.006684 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.006227 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.003472 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.007480 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.005476 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004020 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.005904 |
| 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 3388 | 0.003353 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007812 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.006779 |
| 5 1 1 1 | 5 10 1 2 | 5 37 | (+) 4145 | 0.003126 |
| 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003394 |
| 5 1 1 1 | 1 11 2 2 | 29 38 | (-) 4284 | 0.003124 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.004749 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.003444 |
| 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.005499 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.006808 |
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.003867 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.007280 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004652 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004159 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.007280 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004652 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004159 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003386 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.003314 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (+) 6385 | -0.003102 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006108 |
| 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | -0.003907 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.010220 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.014977 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.006815 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.008506 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (+) 6636 | -0.003875 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004735 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.005360 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.008787 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.003314 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005360 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.008787 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (+) 8177 | -0.003102 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006108 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.010220 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.014977 |
| 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | -0.003907 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.006815 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.008506 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (+) 8428 | -0.003875 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004735 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003386 |
| 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | -0.003087 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.009707 |
| 5 5 1 5 | 22 3 1 1 | 22 87 | (-) 9912 | -0.004113 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.005826 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.009707 |
| 5 5 1 5 | 9 3 2 1 | 37 87 | (-) 9927 | -0.004113 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.005826 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.012431 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.011609 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.009933 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009853 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006316 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.006255 |
| 7 5 3 5 | 11 2 1 1 | 83 86 | (-) 9858 | -0.003150 |
| 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.003481 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | 0.006448 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.008428 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010701 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.006557 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.005361 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.008494 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.005342 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004862 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.011724 |
| 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005900 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003966 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.005458 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.007439 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005231 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003683 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004247 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.005821 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.006179 |
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.005213 |
| 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.003453 |
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.006466 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004476 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008952 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.003681 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004247 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003966 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.005458 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.007439 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005231 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003683 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.005821 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.006179 |
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.005213 |
| 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.003453 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004247 |
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.006466 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004476 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008952 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.003681 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004247 |
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.003681 |
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.003681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.003068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6979 %
Double Excitation Contribution (+/-): 0.3421 % / 0.9600 %
||T1||/||T2|| : 8.7063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.398810 |
| 1 5 | 2 1 | 90 | | -0.410809 |
| 5 1 | 1 2 | 29 | | 0.802817 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.037757 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.027534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8835 %
Double Excitation Contribution (+/-): 0.2875 % / 0.8290 %
||T1||/||T2|| : 9.4109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.898781 |
| 5 1 | 1 2 | 29 | | 0.371272 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.033908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021133
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5483695308 14.9218939918
2 0.6239951328 16.9797713038
3 0.9565163207 26.0281331054
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.747225276436438
@@ 6 2 -105.671599674443527
@@ 6 3 -105.339078486554840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8970 %
Double Excitation Contribution : 3.1030 %
||T1||/||T2|| : 5.5881
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 | | 0.952917 |
| 6 1 | 1 2 | 17 | | 0.229396 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.037734 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.037952 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.051535 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.061845 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.049357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.035231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1677 %
Double Excitation Contribution : 3.8323 %
||T1||/||T2|| : 5.0094
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 | | -0.230185 |
| 6 1 | 1 2 | 17 | | 0.921114 |
| 6 1 | 2 2 | 18 | | -0.228827 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.041784 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.040280 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.047459 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.071890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196130
Printed all double excitations greater than 0.039153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4972 %
Double Excitation Contribution : 3.5028 %
||T1||/||T2|| : 5.2487
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 | | 0.221724 |
| 6 1 | 2 2 | 18 | | 0.929401 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 12 11 1 1 | 84 41 | 4684 | -0.046560 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.043383 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.058059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196466
Printed all double excitations greater than 0.037431
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5408535747 14.7173744228
2 0.5981263043 16.2758446713
3 0.9215979589 25.0779561475
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.754741232532027
@@ 6 2 -105.697468502983526
@@ 6 3 -105.373996848315684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2232 %
Double Excitation Contribution (+/-): 0.1834 % / 0.5934 %
||T1||/||T2|| : 11.3020
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 | | 0.910439 |
| 6 1 | 1 2 | 17 | | 0.376212 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.017708 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.027427 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.020494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8848 %
Double Excitation Contribution (+/-): 0.2932 % / 0.8220 %
||T1||/||T2|| : 9.4165
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 | | -0.383608 |
| 6 1 | 1 2 | 17 | | 0.858171 |
| 6 1 | 2 2 | 18 | | -0.309103 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.022088 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.027171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8420 %
Double Excitation Contribution (+/-): 0.3014 % / 0.8566 %
||T1||/||T2|| : 9.2389
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 | | 0.315416 |
| 6 1 | 2 2 | 18 | | 0.916182 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.023410 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.024437 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.023414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021522
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5483695308 14.9218939917
2 0.6239951328 16.9797713030
3 0.9565163207 26.0281331052
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.747225276440957
@@ 7 2 -105.671599674473086
@@ 7 3 -105.339078486560666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8970 %
Double Excitation Contribution : 3.1030 %
||T1||/||T2|| : 5.5881
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 | | 0.952917 |
| 7 1 | 1 2 | 17 | | 0.229396 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.037952 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.051535 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.037734 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.061845 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.049357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.035231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1677 %
Double Excitation Contribution : 3.8323 %
||T1||/||T2|| : 5.0094
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 | | -0.230185 |
| 7 1 | 1 2 | 17 | | 0.921114 |
| 7 1 | 2 2 | 18 | | -0.228827 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.040280 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.041784 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.047459 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.071890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196130
Printed all double excitations greater than 0.039153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4972 %
Double Excitation Contribution : 3.5028 %
||T1||/||T2|| : 5.2487
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 | | 0.221724 |
| 7 1 | 2 2 | 18 | | 0.929401 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 27 14 1 1 | 115 52 | 5980 | -0.046560 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.043383 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.058059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196466
Printed all double excitations greater than 0.037431
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5408535747 14.7173744238
2 0.5981263043 16.2758446737
3 0.9215979590 25.0779561486
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.754741232493885
@@ 7 2 -105.697468502894552
@@ 7 3 -105.373996848276022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2232 %
Double Excitation Contribution (+/-): 0.1834 % / 0.5934 %
||T1||/||T2|| : 11.3020
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 | | 0.910439 |
| 7 1 | 1 2 | 17 | | 0.376212 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.017708 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.027427 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.020494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8848 %
Double Excitation Contribution (+/-): 0.2932 % / 0.8220 %
||T1||/||T2|| : 9.4165
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 | | -0.383608 |
| 7 1 | 1 2 | 17 | | 0.858171 |
| 7 1 | 2 2 | 18 | | -0.309103 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.022088 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.027171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8420 %
Double Excitation Contribution (+/-): 0.3014 % / 0.8566 %
||T1||/||T2|| : 9.2389
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 | | 0.315416 |
| 7 1 | 2 2 | 18 | | 0.916182 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.023410 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.024437 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.023414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021522
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9549366254 25.9851474109
2 0.9953818718 27.0857185479
3 0.9959533454 27.1012691373
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.340658181808493
@@ 8 2 -105.300212935490165
@@ 8 3 -105.299641461827974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3265 %
Double Excitation Contribution : 2.6735 %
||T1||/||T2|| : 6.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.983694 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.037955 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.037955 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.039998 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.042918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.032702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5671 %
Double Excitation Contribution : 3.4329 %
||T1||/||T2|| : 5.3037
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 | | 0.664908 |
| 6 3 | 2 1 | 34 | | -0.197868 |
| 7 2 | 1 1 | 17 | | 0.664908 |
| 7 2 | 2 1 | 18 | | -0.197868 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.042375 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.042375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196537
Printed all double excitations greater than 0.037056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7651 %
Double Excitation Contribution : 3.2349 %
||T1||/||T2|| : 5.4692
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 | | -0.661977 |
| 6 3 | 2 1 | 34 | | 0.209171 |
| 7 2 | 1 1 | 17 | | 0.661978 |
| 7 2 | 2 1 | 18 | | -0.209171 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.041877 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.041877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196738
Printed all double excitations greater than 0.035972
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9351985039 25.4480458011
2 0.9862410093 26.8369830270
3 0.9966273654 27.1196101531
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.360396303384931
@@ 8 2 -105.309353797968384
@@ 8 3 -105.298967441879427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2942 %
Double Excitation Contribution (+/-): 0.1683 % / 0.5375 %
||T1||/||T2|| : 11.8608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.919282 |
| 6 3 | 1 1 | 33 | | -0.235340 |
| 7 2 | 1 1 | 17 | | -0.235340 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.017509 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.017509 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.019456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9328 %
Double Excitation Contribution (+/-): 0.3249 % / 0.7423 %
||T1||/||T2|| : 9.6283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.373820 |
| 6 3 | 1 1 | 33 | | 0.612844 |
| 6 3 | 2 1 | 34 | | -0.215188 |
| 7 2 | 1 1 | 17 | | 0.612844 |
| 7 2 | 2 1 | 18 | | -0.215188 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 26 6 1 2 | 26 14 | (-) 1521 | 0.004391 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.004491 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.004398 |
| 5 3 1 2 | 20 12 1 1 | 20 28 | (+) 3125 | -0.004355 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | (+) 3087 | -0.004505 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.006988 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (+) 3951 | -0.004505 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.006988 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.006071 |
| 7 2 3 3 | 7 4 1 1 | 79 35 | (+) 3989 | -0.004355 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.004491 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.004398 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010451 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.007238 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007542 |
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | -0.004674 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004269 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.007214 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006605 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006082 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.005294 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006240 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.004248 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007505 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004248 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.004968 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004510 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.011946 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004372 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.009788 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004920 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.004977 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004269 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.004968 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004510 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.006082 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005294 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006240 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.007214 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006605 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007505 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.004977 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004372 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009788 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004920 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.011946 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | 0.004654 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (-) 21450 | -0.004764 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005830 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.005101 |
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.004588 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007033 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004571 |
| 8 1 1 1 | 4 7 1 2 | 4 34 | (-) 21508 | -0.004194 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013228 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.009884 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006784 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.016299 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.018984 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006845 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.008570 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.009836 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.011504 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007290 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007661 |
| 7 1 2 1 | 3 7 1 2 | 19 34 | (-) 21523 | -0.004527 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.015602 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.008159 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.011256 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.005875 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.007472 |
| 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.004562 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006257 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014875 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.011055 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.004654 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (-) 23242 | -0.004764 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005830 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.005101 |
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.004588 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007542 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.006784 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | 0.004674 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (-) 23300 | -0.004527 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014875 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.011055 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007033 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.016299 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.018984 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.006845 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.008570 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.009836 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.011504 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007290 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007661 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004571 |
| 7 2 2 2 | 3 12 1 1 | 19 66 | (-) 23315 | -0.004194 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.015602 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.008159 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.011256 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.005875 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.007472 |
| 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.004562 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.006257 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010451 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013228 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007238 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.009884 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.008370 |
| 7 5 2 5 | 16 13 1 1 | 32 97 | (-) 25064 | -0.004670 |
| 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | -0.005507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.004132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7699 %
Double Excitation Contribution (+/-): 0.3848 % / 0.8453 %
||T1||/||T2|| : 8.9608
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 | | -0.668871 |
| 6 3 | 2 1 | 34 | | 0.211042 |
| 7 2 | 1 1 | 17 | | 0.668871 |
| 7 2 | 2 1 | 18 | | -0.211042 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.011632 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.008030 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.008796 |
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | -0.005355 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004748 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.005877 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.006883 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.007891 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005877 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.006883 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.011148 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.007725 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.009219 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.008247 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.007308 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.009793 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.007308 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.004837 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.013453 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004926 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.010992 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005529 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004748 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.007891 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005877 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006883 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.011148 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007725 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.005877 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006883 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.008247 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.009793 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.004837 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004926 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.010992 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.005529 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.013453 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | 0.005161 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (-) 21450 | -0.005267 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.006448 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.005628 |
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.005076 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.007770 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.005019 |
| 8 1 1 1 | 4 7 1 2 | 4 34 | (-) 21508 | -0.004625 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.015158 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.011412 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007335 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.018125 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.021169 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007583 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.009499 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.010866 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.012706 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.008092 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008511 |
| 7 1 2 1 | 3 7 1 2 | 19 34 | (-) 21523 | -0.005012 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.017481 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.008932 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.012594 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.006491 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.008237 |
| 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.004809 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.006982 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.016462 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.012196 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | -0.005161 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (-) 23242 | 0.005267 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.006448 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.005628 |
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | 0.005076 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.008796 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007335 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.005355 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (-) 23300 | 0.005012 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.016462 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.012196 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007770 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.018125 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.021169 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.007583 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009499 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.010866 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.012706 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.008092 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.008511 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.005019 |
| 7 2 2 2 | 3 12 1 1 | 19 66 | (-) 23315 | 0.004625 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.017481 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.008932 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.012594 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | 0.006491 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.008237 |
| 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | -0.004809 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.006982 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.011632 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.015158 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.008030 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.011412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.004436
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 : -106.2955948072436740
Iter. 1: Coupled cluster CCSD energy : -106.3009271382214109
Iter. 2: Coupled cluster CCSD energy : -106.3044552168914265
Iter. 3: Coupled cluster CCSD energy : -106.3044598114206991
Iter. 4: Coupled cluster CCSD energy : -106.3044359348549506
Iter. 5: Coupled cluster CCSD energy : -106.3044434845682247
Iter. 6: Coupled cluster CCSD energy : -106.3044438434322956
Iter. 7: Coupled cluster CCSD energy : -106.3044437563784186
Iter. 8: Coupled cluster CCSD energy : -106.3044438084655212
Iter. 9: Coupled cluster CCSD energy : -106.3044438098883830
CCSD energy converged to within 0.10D-07 is -106.304443809888
Final 2-norm of the CC vector function: 4.48804631D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.9626990870
Total RSTAR energy: -106.2955948072
Total CCSD energy: -106.3044438099
+--------------------------------------------+
! 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 0.5896854084 16.0461562100
2 0.6118507436 16.6493056642
3 0.7139389917 19.4272682048
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.714758401522630
@@ 1 2 -105.692593066251774
@@ 1 3 -105.590504818217468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3805 %
Double Excitation Contribution : 3.6195 %
||T1||/||T2|| : 5.1603
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 | | 0.960949 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.071100 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.064767 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.041330 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.041330 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.042459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7485 %
Double Excitation Contribution : 4.2515 %
||T1||/||T2|| : 4.7456
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 | | 0.956748 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.072999 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.063285 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.042872 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.042872 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.044137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195702
Printed all double excitations greater than 0.041238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3432 %
Double Excitation Contribution : 4.6568 %
||T1||/||T2|| : 4.5248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.941211 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.089450 |
| 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.046249 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.058933 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.043930 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.043930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043159
--------------------------
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 0.5222377810 14.2108129088
2 0.5966888534 16.2367296432
3 0.7001052039 19.0508316917
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.782206028848847
@@ 1 2 -105.707754956504644
@@ 1 3 -105.604338605952563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2965 %
Double Excitation Contribution (+/-): 0.2146 % / 0.4888 %
||T1||/||T2|| : 11.8805
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 | | -0.649504 |
| 5 5 | 1 1 | 85 | | 0.725748 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.023404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6143 %
Double Excitation Contribution (+/-): 0.3250 % / 1.0607 %
||T1||/||T2|| : 8.4359
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 | | 0.724757 |
| 1 1 | 2 2 | 29 | | -0.249403 |
| 5 5 | 1 1 | 85 | | 0.622538 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.043453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6220 %
Double Excitation Contribution (+/-): 0.3064 % / 1.0716 %
||T1||/||T2|| : 8.4598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.944229 |
| 5 5 | 1 1 | 85 | | 0.220797 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.033680 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.035072 |
| 1 1 5 5 | 2 1 1 1 | 90 89 | (-) 18549 | 0.023536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023478
*******************************************************************************
--------------------------
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 0.5874132294 15.9843270754
2 0.6141975410 16.7131652698
3 0.9554516872 25.9991629549
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.717030580482174
@@ 2 2 -105.690246268857877
@@ 2 3 -105.348992122672911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4816 %
Double Excitation Contribution : 4.5184 %
||T1||/||T2|| : 4.5969
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 | | 0.912083 |
| 6 5 | 1 1 | 66 | | 0.336751 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.085532 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.057569 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.042921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195429
Printed all double excitations greater than 0.042513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2337 %
Double Excitation Contribution : 3.7663 %
||T1||/||T2|| : 5.0548
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 | | -0.315267 |
| 6 5 | 1 1 | 66 | | 0.911723 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.053439 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.056651 |
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.041918 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.041956 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.042719 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.044886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196198
Printed all double excitations greater than 0.038814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7414 %
Double Excitation Contribution : 4.2586 %
||T1||/||T2|| : 4.7415
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 | | -0.450943 |
| 6 5 | 2 1 | 67 | | 0.840294 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.048723 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.070686 |
| 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.058196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041273
*******************************************************************************
--------------------------
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 0.5409075550 14.7188433011
2 0.5911929184 16.0871776438
3 0.8898574410 24.2142527198
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.763536254891108
@@ 2 2 -105.713250891523018
@@ 2 3 -105.414586368864889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1500 %
Double Excitation Contribution (+/-): 0.1565 % / 0.6934 %
||T1||/||T2|| : 10.8005
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 | | 0.477557 |
| 6 5 | 1 1 | 66 | | 0.825907 |
| 6 5 | 2 1 | 67 | | -0.267108 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.020337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6789 %
Double Excitation Contribution (+/-): 0.2982 % / 1.0229 %
||T1||/||T2|| : 8.6428
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 | | 0.858970 |
| 6 5 | 1 1 | 66 | | -0.448255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.028905 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198675
Printed all double excitations greater than 0.022987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9084 %
Double Excitation Contribution (+/-): 0.2111 % / 0.8804 %
||T1||/||T2|| : 9.5191
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 | | 0.318690 |
| 6 5 | 2 1 | 67 | | 0.912780 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.035858 |
| 2 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.020982 |
| 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.029290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020895
*******************************************************************************
--------------------------
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 0.5874132295 15.9843270774
2 0.6141975411 16.7131652709
3 0.9554516873 25.9991629562
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.717030580407837
@@ 3 2 -105.690246268817347
@@ 3 3 -105.348992122624637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4816 %
Double Excitation Contribution : 4.5184 %
||T1||/||T2|| : 4.5969
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 | | 0.912083 |
| 7 5 | 1 1 | 66 | | 0.336751 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.085532 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.057569 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.042921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195429
Printed all double excitations greater than 0.042513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2337 %
Double Excitation Contribution : 3.7663 %
||T1||/||T2|| : 5.0548
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 | | -0.315267 |
| 7 5 | 1 1 | 66 | | 0.911723 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.053439 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.056651 |
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.041918 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.044886 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.042719 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.041956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196198
Printed all double excitations greater than 0.038814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7414 %
Double Excitation Contribution : 4.2586 %
||T1||/||T2|| : 4.7415
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 | | -0.450943 |
| 7 5 | 2 1 | 67 | | 0.840294 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.048723 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.070686 |
| 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | -0.058196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041273
*******************************************************************************
--------------------------
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 0.5409075550 14.7188433009
2 0.5911929184 16.0871776450
3 0.8898574410 24.2142527203
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.763536254898128
@@ 3 2 -105.713250891480925
@@ 3 3 -105.414586368847594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1500 %
Double Excitation Contribution (+/-): 0.1565 % / 0.6934 %
||T1||/||T2|| : 10.8005
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 | | 0.477557 |
| 7 5 | 1 1 | 66 | | 0.825907 |
| 7 5 | 2 1 | 67 | | -0.267108 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.020337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6789 %
Double Excitation Contribution (+/-): 0.2982 % / 1.0229 %
||T1||/||T2|| : 8.6428
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 | | 0.858970 |
| 7 5 | 1 1 | 66 | | -0.448255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.028905 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198675
Printed all double excitations greater than 0.022987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9084 %
Double Excitation Contribution (+/-): 0.2111 % / 0.8804 %
||T1||/||T2|| : 9.5191
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 | | 0.318690 |
| 7 5 | 2 1 | 67 | | 0.912780 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.035858 |
| 3 5 1 5 | 10 9 2 1 | 25 93 | (-) 7477 | -0.020982 |
| 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.029290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020895
*******************************************************************************
--------------------------
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 0.9675932131 26.3295506818
2 0.9731964530 26.4820225941
3 0.9826057567 26.7380627737
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.336850596743119
@@ 4 2 -105.331247356899453
@@ 4 3 -105.321838053143111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9369 %
Double Excitation Contribution : 4.0631 %
||T1||/||T2|| : 4.8592
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 | | 0.645610 |
| 3 2 | 1 1 | 17 | | 0.645610 |
| 4 1 | 1 2 | 9 | | -0.337460 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.045119 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.045119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195895
Printed all double excitations greater than 0.040314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4820 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 | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.687643 |
| 3 2 | 1 1 | 17 | | 0.687643 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.046872 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.046872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2976 %
Double Excitation Contribution : 4.7024 %
||T1||/||T2|| : 4.5018
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 | | 0.241103 |
| 3 2 | 1 1 | 17 | | 0.241103 |
| 4 1 | 1 2 | 9 | | 0.908749 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.065551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195241
Printed all double excitations greater than 0.043370
*******************************************************************************
--------------------------
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 0.9544205459 25.9711041724
2 0.9742092602 26.5095824810
3 0.9775179966 26.5996177779
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.350023263985847
@@ 4 2 -105.330234549660119
@@ 4 3 -105.326925813280099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7570 %
Double Excitation Contribution (+/-): 0.3235 % / 0.9195 %
||T1||/||T2|| : 8.9136
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 | | 0.576171 |
| 3 2 | 1 1 | 17 | | 0.576171 |
| 4 1 | 1 2 | 9 | | -0.551542 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.004636 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.004636 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.004663 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006495 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.005281 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006615 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.006272 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.005822 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.010372 |
| 7 2 5 1 | 3 1 1 1 | 68 1 | (-) 68 | 0.005382 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (+) 1281 | -0.005603 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (+) 1282 | 0.004716 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.005173 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005281 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006615 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.004663 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006495 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.006412 |
| 7 1 5 2 | 2 1 1 1 | 67 31 | (+) 2497 | -0.009670 |
| 7 1 5 2 | 3 1 1 1 | 68 31 | (+) 2498 | -0.004824 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.004525 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.006394 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005320 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004685 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.006272 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (+) 5281 | -0.005603 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.005822 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.010372 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (+) 5362 | 0.004716 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.005173 |
| 3 6 1 5 | 1 3 1 1 | 1 68 | (-) 5428 | -0.005382 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.004525 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.006394 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.004685 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005320 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.006412 |
| 1 6 3 5 | 20 2 1 1 | 58 67 | (+) 5404 | -0.009670 |
| 1 6 3 5 | 20 3 1 1 | 58 68 | (+) 5485 | -0.004824 |
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.016845 |
| 4 1 1 1 | 2 18 2 1 | 10 18 | (-) 7489 | 0.009236 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | 0.011698 |
| 4 1 1 1 | 2 19 2 1 | 10 19 | (-) 7543 | -0.008851 |
| 4 1 1 1 | 3 19 2 1 | 11 19 | (-) 7544 | 0.005607 |
| 4 1 1 1 | 5 19 2 1 | 13 19 | (-) 7546 | -0.008510 |
| 4 1 1 1 | 7 19 2 1 | 15 19 | (-) 7548 | -0.005950 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.004522 |
| 4 1 1 1 | 7 7 2 2 | 15 34 | (-) 8358 | -0.005100 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.011721 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.009889 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.006479 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.010269 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.007128 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.008315 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.005542 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.006414 |
| 2 1 3 1 | 5 17 1 1 | 36 17 | (-) 7461 | -0.005566 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.008114 |
| 2 1 3 1 | 4 18 1 1 | 35 18 | (-) 7514 | -0.006725 |
| 2 1 3 1 | 7 18 1 1 | 38 18 | (-) 7517 | 0.005244 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013918 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.019472 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.007128 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.006536 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (+) 8384 | 0.008403 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.009759 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.006989 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.008565 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.005580 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.006516 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013266 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017056 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006776 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.009257 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.009133 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012036 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.005110 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006486 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.008114 |
| 8 1 5 1 | 4 18 1 1 | 50 18 | (-) 7529 | -0.006725 |
| 8 1 5 1 | 7 18 1 1 | 53 18 | (-) 7532 | 0.005244 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.004522 |
| 3 2 2 2 | 5 11 1 1 | 21 65 | (-) 10038 | -0.005100 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.010269 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.008315 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.006414 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.007128 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013918 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019472 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.007128 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.006536 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.011721 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.009889 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.006479 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (+) 10064 | 0.008403 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.009759 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.006989 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.008565 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.005580 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.006516 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013266 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017056 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006776 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.009257 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009133 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012036 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.005110 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006486 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.005542 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004586 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.011498 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.012699 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004586 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.011498 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.012699 |
| 8 1 1 5 | 5 12 1 1 | 5 100 | (-) 25047 | 0.007868 |
| 8 1 1 5 | 6 12 1 1 | 6 100 | (-) 25048 | -0.005240 |
| 8 1 1 5 | 1 12 2 1 | 9 100 | (-) 25051 | -0.005115 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.012243 |
| 8 1 1 5 | 4 13 2 1 | 12 101 | (-) 25110 | -0.005274 |
| 8 1 1 5 | 5 13 2 1 | 13 101 | (-) 25111 | 0.007019 |
| 8 1 1 5 | 8 13 2 1 | 16 101 | (-) 25114 | 0.004564 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.008105 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.012442 |
| 6 1 3 5 | 3 12 1 1 | 35 100 | (-) 25077 | -0.006198 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.008105 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.012442 |
| 4 1 5 5 | 3 12 1 1 | 51 100 | (-) 25093 | -0.006198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.004460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5753 %
Double Excitation Contribution (+/-): 0.3658 % / 1.0588 %
||T1||/||T2|| : 8.3182
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 | | 0.697527 |
| 3 2 | 1 1 | 17 | | -0.697527 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024242 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.024242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6380 %
Double Excitation Contribution (+/-): 0.2802 % / 1.0819 %
||T1||/||T2|| : 8.5099
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 | | 0.390387 |
| 3 2 | 1 1 | 17 | | 0.390387 |
| 4 1 | 1 2 | 9 | | 0.818119 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.024652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023341
*******************************************************************************
--------------------------
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 0.5569620888 15.1557093883
2 0.6083508606 16.5540690028
3 0.6818390718 18.5537849510
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.747481721103071
@@ 5 2 -105.696092949268717
@@ 5 3 -105.622604738127635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8270 %
Double Excitation Contribution : 4.1730 %
||T1||/||T2|| : 4.7920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.927961 |
| 5 1 | 1 2 | 29 | | -0.286888 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.047546 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.067640 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.101206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195783
Printed all double excitations greater than 0.040856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3423 %
Double Excitation Contribution : 4.6577 %
||T1||/||T2|| : 4.5244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.259135 |
| 1 5 | 2 1 | 90 | | -0.388007 |
| 5 1 | 1 2 | 29 | | 0.850582 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.082903 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.067902 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.043500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195287
Printed all double excitations greater than 0.043163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9653 %
Double Excitation Contribution : 4.0347 %
||T1||/||T2|| : 4.8770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.895284 |
| 5 1 | 1 2 | 29 | | 0.356273 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.041334 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.041334 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.080602 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.041302 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.059441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195924
Printed all double excitations greater than 0.040173
*******************************************************************************
--------------------------
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 0.5131214657 13.9627453505
2 0.6030225495 16.4090782829
3 0.6721292746 18.2895679303
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.791322344151581
@@ 5 2 -105.701421260345427
@@ 5 3 -105.632314535275384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3130 %
Double Excitation Contribution (+/-): 0.1380 % / 0.5490 %
||T1||/||T2|| : 12.0231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.887838 |
| 5 1 | 1 2 | 29 | | -0.416214 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.003835 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.007957 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.006794 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.003447 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.008394 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.006126 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004698 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004821 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007948 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.007270 |
| 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003572 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.006833 |
| 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.005203 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.007973 |
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.003979 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006856 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004426 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003999 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006856 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004426 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.003999 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003958 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.003803 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.007087 |
| 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | -0.004546 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009290 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.016153 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.006205 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.009212 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (+) 6636 | -0.003509 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.005126 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.004798 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.009324 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.003803 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.004798 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.009324 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.007087 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009290 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.016153 |
| 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | -0.004546 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.006205 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.009212 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (+) 8428 | -0.003509 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.005126 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003958 |
| 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | -0.004826 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.009993 |
| 5 5 1 5 | 22 3 1 1 | 22 87 | (-) 9912 | -0.003349 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.006285 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.009993 |
| 5 5 1 5 | 9 3 2 1 | 37 87 | (-) 9927 | -0.003349 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.006285 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.014591 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.013092 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.011060 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.011633 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006511 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.007649 |
| 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.004038 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | 0.007409 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.013111 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.013392 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.006520 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.006087 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.008073 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006086 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005909 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.011412 |
| 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005494 |
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004265 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.005649 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.008450 |
| 2 2 5 1 | 10 3 1 2 | 78 18 | (-) 14369 | -0.003850 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004554 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.006772 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004772 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003363 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004550 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.007505 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.008410 |
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.006589 |
| 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.004168 |
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.005923 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004453 |
| 5 6 2 5 | 21 6 1 1 | 53 71 | (-) 18743 | 0.003849 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008660 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.003722 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004550 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.005649 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.008450 |
| 7 3 1 1 | 3 4 1 2 | 3 19 | (-) 21100 | -0.003850 |
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004265 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.006772 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004772 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003363 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004554 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.007505 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.008410 |
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.006589 |
| 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.004168 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004550 |
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.005923 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004453 |
| 5 7 3 5 | 21 6 1 1 | 61 71 | (-) 25474 | 0.003849 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008660 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.003722 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004550 |
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.003722 |
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.003722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.003315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6834 %
Double Excitation Contribution (+/-): 0.2685 % / 1.0481 %
||T1||/||T2|| : 8.6575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.391637 |
| 1 5 | 2 1 | 90 | | -0.449195 |
| 5 1 | 1 2 | 29 | | 0.785092 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.035407 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.026921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7924 %
Double Excitation Contribution (+/-): 0.2462 % / 0.9614 %
||T1||/||T2|| : 9.0447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.876971 |
| 5 1 | 1 2 | 29 | | 0.410044 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.037645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021978
*******************************************************************************
--------------------------
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 0.5471843336 14.8896431352
2 0.6256420267 17.0245855672
3 0.9568540447 26.0373230426
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.757259476290443
@@ 6 2 -105.678801783161433
@@ 6 3 -105.347589765208852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1701 %
Double Excitation Contribution : 3.8299 %
||T1||/||T2|| : 5.0110
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 | | 0.947939 |
| 6 1 | 1 2 | 17 | | 0.232942 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.039485 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.039862 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.050711 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.040993 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.067586 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.057093 |
| 8 5 3 5 | 6 9 1 1 | 66 93 | 17017 | -0.039344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196133
Printed all double excitations greater than 0.039140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7567 %
Double Excitation Contribution : 4.2433 %
||T1||/||T2|| : 4.7505
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 | | -0.234564 |
| 6 1 | 1 2 | 17 | | 0.915282 |
| 6 1 | 2 2 | 18 | | -0.239172 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.045905 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.042454 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.048373 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.073791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195711
Printed all double excitations greater than 0.041198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8669 %
Double Excitation Contribution : 4.1331 %
||T1||/||T2|| : 4.8161
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 | | 0.234917 |
| 6 1 | 2 2 | 18 | | 0.923529 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 12 11 1 1 | 84 41 | 4684 | -0.057483 |
| 1 1 5 2 | 27 22 1 1 | 115 52 | 5980 | -0.040718 |
| 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.054085 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.042989 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.067106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040660
*******************************************************************************
--------------------------
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 0.5391899899 14.6721059786
2 0.5987711588 16.2933920559
3 0.9216407803 25.0791213776
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.765253819941563
@@ 6 2 -105.705672651088491
@@ 6 3 -105.382803029542728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0682 %
Double Excitation Contribution (+/-): 0.1562 % / 0.7756 %
||T1||/||T2|| : 10.3112
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 | | 0.909933 |
| 6 1 | 1 2 | 17 | | 0.374753 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.033691 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.024322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8060 %
Double Excitation Contribution (+/-): 0.2472 % / 0.9467 %
||T1||/||T2|| : 9.0968
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 | | -0.382292 |
| 6 1 | 1 2 | 17 | | 0.854303 |
| 6 1 | 2 2 | 18 | | -0.319564 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.023272 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.023780 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.026898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6814 %
Double Excitation Contribution (+/-): 0.2528 % / 1.0658 %
||T1||/||T2|| : 8.6509
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 | | 0.327985 |
| 6 1 | 2 2 | 18 | | 0.911551 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.026224 |
| 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.026125 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.032357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022966
*******************************************************************************
--------------------------
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 0.5471843336 14.8896431360
2 0.6256420267 17.0245855672
3 0.9568540447 26.0373230435
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.757259476261780
@@ 7 2 -105.678801783159841
@@ 7 3 -105.347589765178327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1701 %
Double Excitation Contribution : 3.8299 %
||T1||/||T2|| : 5.0110
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 | | 0.947939 |
| 7 1 | 1 2 | 17 | | 0.232942 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.039862 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.050711 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.039485 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.040993 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.067586 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.057093 |
| 5 5 3 5 | 26 9 1 1 | 66 93 | 21499 | -0.039344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196133
Printed all double excitations greater than 0.039140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7567 %
Double Excitation Contribution : 4.2433 %
||T1||/||T2|| : 4.7505
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 | | -0.234564 |
| 7 1 | 1 2 | 17 | | 0.915282 |
| 7 1 | 2 2 | 18 | | -0.239172 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.042454 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.045905 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.048373 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.073791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195711
Printed all double excitations greater than 0.041198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8669 %
Double Excitation Contribution : 4.1331 %
||T1||/||T2|| : 4.8161
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 | | 0.234917 |
| 7 1 | 2 2 | 18 | | 0.923529 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.054085 |
| 7 1 3 3 | 12 3 1 1 | 84 41 | 4684 | -0.040718 |
| 1 1 5 3 | 27 14 1 1 | 115 52 | 5980 | -0.057483 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.042989 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.067106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040660
*******************************************************************************
--------------------------
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 0.5391899900 14.6721059788
2 0.5987711588 16.2933920564
3 0.9216407804 25.0791213787
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.765253819934244
@@ 7 2 -105.705672651070486
@@ 7 3 -105.382803029499200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0682 %
Double Excitation Contribution (+/-): 0.1562 % / 0.7756 %
||T1||/||T2|| : 10.3112
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 | | 0.909933 |
| 7 1 | 1 2 | 17 | | 0.374753 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.033691 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.024322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8060 %
Double Excitation Contribution (+/-): 0.2472 % / 0.9467 %
||T1||/||T2|| : 9.0968
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 | | -0.382292 |
| 7 1 | 1 2 | 17 | | 0.854303 |
| 7 1 | 2 2 | 18 | | -0.319564 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.023272 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.023780 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.026898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6814 %
Double Excitation Contribution (+/-): 0.2528 % / 1.0658 %
||T1||/||T2|| : 8.6509
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 | | 0.327985 |
| 7 1 | 2 2 | 18 | | 0.911551 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.026224 |
| 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.026125 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.032357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198677
Printed all double excitations greater than 0.022966
*******************************************************************************
--------------------------
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 0.9499122363 25.8484268265
2 0.9943096757 27.0565426079
3 0.9969593906 27.1286450181
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.354531573634105
@@ 8 2 -105.310134134236080
@@ 8 3 -105.307484419335083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0513 %
Double Excitation Contribution : 3.9487 %
||T1||/||T2|| : 4.9320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.976546 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.041626 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.041626 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.045583 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.054374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7989 %
Double Excitation Contribution : 4.2011 %
||T1||/||T2|| : 4.7753
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 | | 0.657813 |
| 6 3 | 2 1 | 34 | | -0.209014 |
| 7 2 | 1 1 | 17 | | 0.657813 |
| 7 2 | 2 1 | 18 | | -0.209014 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010234 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008602 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.011009 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.014711 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.009091 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.031523 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.010001 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.014005 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.015473 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.038033 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.029889 |
| 5 3 2 1 | 4 2 1 2 | 36 17 | 7574 | -0.008668 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.013375 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.020764 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.025504 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | 6278 | -0.012329 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.015183 |
| 8 3 3 1 | 5 2 1 1 | 65 2 | 6358 | 0.009920 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.009803 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | -0.008660 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.010965 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009805 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009572 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | 0.009340 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.010234 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008602 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.009091 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.031523 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | -0.010001 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.014005 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.015473 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.038033 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.029889 |
| 8 2 2 1 | 4 2 1 2 | 36 17 | 14297 | -0.008668 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.013375 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.011009 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.014711 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.020764 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.025504 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | 13001 | -0.012329 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.015183 |
| 5 2 3 1 | 25 2 1 1 | 65 2 | 13081 | 0.009920 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.008660 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.010965 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.009805 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | 0.009803 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009572 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.009340 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008370 |
| 8 1 1 1 | 5 6 1 2 | 5 33 | 21453 | 0.010550 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.009171 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.013459 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010656 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.024430 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.019982 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.012714 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.039039 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.016865 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.008731 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.024236 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.017850 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.008273 |
| 7 1 2 1 | 3 7 1 2 | 19 34 | 21523 | 0.008672 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.034570 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.017280 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.027182 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.015974 |
| 6 1 3 1 | 4 6 1 2 | 36 33 | 21484 | 0.008561 |
| 6 1 3 1 | 1 7 1 2 | 33 34 | 21537 | -0.009049 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.015694 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.028856 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.023556 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | -0.008370 |
| 8 2 1 2 | 5 11 1 1 | 5 65 | 23245 | 0.010550 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.009171 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.012714 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.008273 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | 23300 | 0.008672 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.028856 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.023556 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.013459 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.039039 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.016865 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008731 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.024236 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.017850 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010656 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.034570 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.017280 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.027182 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.015974 |
| 6 2 3 2 | 4 11 1 1 | 36 65 | 23276 | 0.008561 |
| 6 2 3 2 | 1 12 1 1 | 33 66 | 23329 | -0.009049 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.015694 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.024430 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.019982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.195754
Printed all double excitations greater than 0.008199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5017 %
Double Excitation Contribution : 3.4983 %
||T1||/||T2|| : 5.2522
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 | | -0.657626 |
| 6 3 | 2 1 | 34 | | 0.219130 |
| 7 2 | 1 1 | 17 | | 0.657626 |
| 7 2 | 2 1 | 18 | | -0.219130 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.038393 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.038393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196471
Printed all double excitations greater than 0.037407
*******************************************************************************
--------------------------
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 0.9310281021 25.3345633978
2 0.9856820140 26.8217719915
3 0.9948496658 27.0712364863
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.373415707741572
@@ 8 2 -105.318761795898112
@@ 8 3 -105.309594144123935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0405 %
Double Excitation Contribution (+/-): 0.1461 % / 0.8134 %
||T1||/||T2|| : 10.1596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.932219 |
| 6 3 | 1 1 | 33 | | -0.209219 |
| 7 2 | 1 1 | 17 | | -0.209219 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.020130 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.020130 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.026644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8703 %
Double Excitation Contribution (+/-): 0.2627 % / 0.8669 %
||T1||/||T2|| : 9.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.333207 |
| 6 3 | 1 1 | 33 | | 0.618603 |
| 6 3 | 2 1 | 34 | | -0.229951 |
| 7 2 | 1 1 | 17 | | 0.618603 |
| 7 2 | 2 1 | 18 | | -0.229951 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 26 6 1 2 | 26 14 | (-) 1521 | 0.004613 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.004886 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.007055 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.007055 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.006010 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.004886 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007942 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.005769 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006288 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004744 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.007894 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007513 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.005683 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.011965 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.004273 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004961 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.006847 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004740 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.004328 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.009637 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.005458 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004328 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.006976 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.007226 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.010836 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.009556 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004961 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005780 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005266 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.004788 |
| 6 7 1 5 | 9 5 1 1 | 9 70 | (-) 11946 | -0.004319 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004744 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.006976 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.007226 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.011965 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | -0.004273 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004961 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.006847 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004740 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.007894 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007513 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.009637 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.005458 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.005683 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005780 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005266 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.009556 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.004961 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.010836 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.004788 |
| 7 6 1 5 | 9 5 1 1 | 9 70 | (-) 18669 | -0.004319 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004380 |
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.004884 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004365 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006397 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004795 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011044 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.008886 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005935 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.014003 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.018054 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.005696 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.008005 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.008714 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.011394 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006975 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008187 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.015876 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.008338 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.012357 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.005228 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.007555 |
| 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.004559 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.007173 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012950 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.010456 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004380 |
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.004884 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004365 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006288 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005935 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012950 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.010456 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006397 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.014003 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.018054 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.005696 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.008005 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.008714 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.011394 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006975 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008187 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004795 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.015876 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.008338 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.012357 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.005228 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.007555 |
| 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.004559 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.007173 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007942 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011044 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.005769 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.008886 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.010192 |
| 7 5 2 5 | 16 13 1 1 | 32 97 | (-) 25064 | -0.005941 |
| 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | -0.006061 |
| 7 5 2 5 | 14 14 1 1 | 30 98 | (-) 25118 | 0.004781 |
| 6 5 3 5 | 1 14 1 1 | 33 98 | (-) 25121 | 0.004344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.004251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5993 %
Double Excitation Contribution (+/-): 0.3121 % / 1.0886 %
||T1||/||T2|| : 8.3901
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 | | -0.663602 |
| 6 3 | 2 1 | 34 | | 0.224601 |
| 7 2 | 1 1 | 17 | | 0.663602 |
| 7 2 | 2 1 | 18 | | -0.224601 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008603 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.006251 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007277 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.005237 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.005295 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.007367 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.017308 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.005297 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.005295 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.007367 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.020784 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.016279 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.008126 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.009346 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.010706 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.008564 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.013084 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | -0.006263 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.008564 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.007841 |
| 8 3 3 1 | 5 2 1 1 | 65 2 | (-) 6358 | 0.005463 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.012160 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.010696 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005593 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.005678 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | (-) 12108 | 0.004928 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005237 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.017308 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | 0.005297 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005295 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.007367 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.020784 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.016279 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.008126 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.005295 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007367 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.010706 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.013084 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.006263 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.007841 |
| 5 2 3 1 | 25 2 1 1 | 65 2 | (-) 13081 | -0.005463 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.010696 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.005593 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.012160 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.005678 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | (-) 18831 | -0.004928 |
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.005296 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006842 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.005169 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.012305 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.010094 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006329 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.015352 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.019614 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.006171 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.008588 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.009459 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.012256 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007665 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008899 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.017484 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.008750 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.013696 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.005658 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.008065 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.007938 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013979 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.011265 |
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | 0.005296 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007277 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006329 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.013979 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.011265 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.006842 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.015352 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.019614 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.006171 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008588 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.009459 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.012256 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.007665 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.008899 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.005169 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.017484 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.008750 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.013696 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | 0.005658 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.008065 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.007938 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.008603 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.012305 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.006251 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.010094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.004734
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 : -106.3044438098883830
Iter. 1: Coupled cluster CC3 energy : -106.3131824948078901
Iter. 2: Coupled cluster CC3 energy : -106.3133195735154715
Iter. 3: Coupled cluster CC3 energy : -106.3134427730012561
Iter. 4: Coupled cluster CC3 energy : -106.3134563548632485
Iter. 5: Coupled cluster CC3 energy : -106.3134521753923565
Iter. 6: Coupled cluster CC3 energy : -106.3134524467178466
Iter. 7: Coupled cluster CC3 energy : -106.3134525829073311
Iter. 8: Coupled cluster CC3 energy : -106.3134525605313030
Iter. 9: Coupled cluster CC3 energy : -106.3134525627702089
CC3 energy converged to within 0.10D-07 is -106.313452562770
Final 2-norm of the CC vector function: 1.24448022D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.9626990870
Total RSTAR energy: -106.3044438099
Total CC3 energy: -106.3134525628
+--------------------------------------------+
! 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= 0.713939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5889808083 16.0269830666
2 0.6086739336 16.5628602660
3 0.7110536333 19.3487536092
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.724471754481641
@@ 1 2 -105.704778629162874
@@ 1 3 -105.602398929486938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5403 %
Double Excitation Contribution : 4.4597 %
||T1||/||T2|| : 4.6285
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 | | 0.957194 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.084153 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.075106 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.046462 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.046462 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.046965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5404 %
Double Excitation Contribution : 5.4596 %
||T1||/||T2|| : 4.1613
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 | | 0.950463 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.090163 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.077281 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.047911 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.047911 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.048297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194464
Printed all double excitations greater than 0.046731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0057 %
Double Excitation Contribution : 5.9943 %
||T1||/||T2|| : 3.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.935269 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.108930 |
| 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.050441 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.071756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.193913
Printed all double excitations greater than 0.048967
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= 0.711054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588977 16.026879
2 0.608669 16.562737
3 0.711052 19.348698
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.602400985680745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5403 %
Double Excitation Contribution : 4.4597 %
||T1||/||T2|| : 4.6285
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 | | 0.957194 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.084153 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.075106 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.046462 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.046462 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.046965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5404 %
Double Excitation Contribution : 5.4596 %
||T1||/||T2|| : 4.1613
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 | | 0.950466 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.090164 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.077278 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.047912 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.047912 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.048297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194464
Printed all double excitations greater than 0.046731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0057 %
Double Excitation Contribution : 5.9943 %
||T1||/||T2|| : 3.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.935269 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.108930 |
| 1 1 1 1 | 5 2 2 2 | 32 29 | 525 | 0.050441 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.071756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.193913
Printed all double excitations greater than 0.048967
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= 0.608669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588939 16.025843
2 0.608695 16.563437
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.704757445507241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5720 %
Double Excitation Contribution : 4.4280 %
||T1||/||T2|| : 4.6458
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 | | 0.957429 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.083668 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.074664 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.046313 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.046313 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.046860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195522
Printed all double excitations greater than 0.042086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5866 %
Double Excitation Contribution : 5.4134 %
||T1||/||T2|| : 4.1800
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 | | 0.950838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.089446 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.076477 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.047814 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.047814 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.048159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.194511
Printed all double excitations greater than 0.046533
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588935 16.025731
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.724517749126761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5774 %
Double Excitation Contribution : 4.4226 %
||T1||/||T2|| : 4.6488
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 | | 0.957455 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.083580 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.074585 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.046287 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.046287 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.046841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195527
Printed all double excitations greater than 0.042060
--------------------------
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= 0.700105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5227059183 14.2235515718
2 0.5949056125 16.1882051911
3 0.6980291219 18.9943386259
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.790746644465514
@@ 1 2 -105.718546950244630
@@ 1 3 -105.615423440865811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1384 %
Double Excitation Contribution (+/-): 0.2885 % / 0.5732 %
||T1||/||T2|| : 10.7266
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 | | -0.655387 |
| 5 5 | 1 1 | 85 | | 0.719506 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.029339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1897 %
Double Excitation Contribution (+/-): 0.4256 % / 1.3847 %
||T1||/||T2|| : 7.3647
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 | | 0.713162 |
| 1 1 | 2 2 | 29 | | -0.246382 |
| 5 5 | 1 1 | 85 | | 0.633645 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.053715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2105 %
Double Excitation Contribution (+/-): 0.4032 % / 1.3863 %
||T1||/||T2|| : 7.4082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.943124 |
| 5 5 | 1 1 | 85 | | 0.218225 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.041879 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.042525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198202
Printed all double excitations greater than 0.026754
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= 0.698029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522703 14.223459
2 0.594900 16.188058
3 0.698024 18.994190
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.615428885251205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1384 %
Double Excitation Contribution (+/-): 0.2885 % / 0.5732 %
||T1||/||T2|| : 10.7266
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 | | -0.655389 |
| 5 5 | 1 1 | 85 | | 0.719504 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.029339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1897 %
Double Excitation Contribution (+/-): 0.4256 % / 1.3847 %
||T1||/||T2|| : 7.3647
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 | | 0.713161 |
| 1 1 | 2 2 | 29 | | -0.246384 |
| 5 5 | 1 1 | 85 | | 0.633646 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.053715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2105 %
Double Excitation Contribution (+/-): 0.4032 % / 1.3863 %
||T1||/||T2|| : 7.4082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.943125 |
| 5 5 | 1 1 | 85 | | 0.218223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | 0.041879 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.042525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198202
Printed all double excitations greater than 0.026754
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= 0.594900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522642 14.221814
2 0.594917 16.188524
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.718535240560470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1437 %
Double Excitation Contribution (+/-): 0.2856 % / 0.5707 %
||T1||/||T2|| : 10.7603
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 | | -0.655267 |
| 5 5 | 1 1 | 85 | | 0.719662 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.029093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2049 %
Double Excitation Contribution (+/-): 0.4222 % / 1.3729 %
||T1||/||T2|| : 7.3965
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 | | 0.713500 |
| 1 1 | 2 2 | 29 | | -0.246424 |
| 5 5 | 1 1 | 85 | | 0.633370 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.053293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026796
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.522642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.522604 14.220772
Converged root to diff. 0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.790848784277728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1472 %
Double Excitation Contribution (+/-): 0.2837 % / 0.5691 %
||T1||/||T2|| : 10.7827
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 | | -0.655278 |
| 5 5 | 1 1 | 85 | | 0.719680 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.028918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018469
*******************************************************************************
--------------------------
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= 0.955452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5853880155 15.9292182026
2 0.6136294473 16.6977066518
3 0.9535604616 25.9477000881
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.728064547234965
@@ 2 2 -105.699823115514107
@@ 2 3 -105.359892101168128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1184 %
Double Excitation Contribution : 5.8816 %
||T1||/||T2|| : 4.0003
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 | | 0.916602 |
| 6 5 | 1 1 | 66 | | 0.302217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.108130 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.071794 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.049489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2631 %
Double Excitation Contribution : 4.7369 %
||T1||/||T2|| : 4.4845
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 | | -0.294129 |
| 6 5 | 1 1 | 66 | | 0.913536 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.065909 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.067509 |
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.047053 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.047513 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.050316 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.050534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3426 %
Double Excitation Contribution : 5.6574 %
||T1||/||T2|| : 4.0836
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 | | -0.481581 |
| 6 5 | 2 1 | 67 | | 0.816069 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.064214 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.094042 |
| 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.062658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.194260
Printed all double excitations greater than 0.047571
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= 0.953560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585386 15.929171
2 0.613628 16.697670
3 0.953561 25.947705
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.359891917485058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1184 %
Double Excitation Contribution : 5.8816 %
||T1||/||T2|| : 4.0003
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 | | 0.916596 |
| 6 5 | 1 1 | 66 | | 0.302234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.108129 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.071793 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.049491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2631 %
Double Excitation Contribution : 4.7369 %
||T1||/||T2|| : 4.4845
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 | | -0.294129 |
| 6 5 | 1 1 | 66 | | 0.913536 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.065909 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.067509 |
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.047053 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.047513 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.050316 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.050534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3426 %
Double Excitation Contribution : 5.6574 %
||T1||/||T2|| : 4.0836
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 | | -0.481582 |
| 6 5 | 2 1 | 67 | | 0.816070 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.064213 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.094042 |
| 6 5 1 1 | 5 25 2 1 | 21 25 | 15459 | -0.062658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.194260
Printed all double excitations greater than 0.047571
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= 0.613628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585380 15.928991
2 0.613587 16.696539
Converged root to diff. 0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.699866028807847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2880 %
Double Excitation Contribution : 5.7120 %
||T1||/||T2|| : 4.0629
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 | | 0.915819 |
| 6 5 | 1 1 | 66 | | 0.307399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.105052 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.069740 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.048742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194204
Printed all double excitations greater than 0.047800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3734 %
Double Excitation Contribution : 4.6266 %
||T1||/||T2|| : 4.5403
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 | | -0.296438 |
| 6 5 | 1 1 | 66 | | 0.913428 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.064240 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.066081 |
| 6 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.046498 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.047050 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.049487 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.050072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043019
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.585380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585380 15.929000
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.728072564349219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2996 %
Double Excitation Contribution : 5.7004 %
||T1||/||T2|| : 4.0673
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 | | 0.915874 |
| 6 5 | 1 1 | 66 | | 0.307425 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.104854 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.069610 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.048667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194216
Printed all double excitations greater than 0.047751
*******************************************************************************
--------------------------
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= 0.889857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5416314531 14.7385415716
2 0.5895235654 16.0417522386
3 0.8888286672 24.1862583594
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.771821109629471
@@ 2 2 -105.723928997382316
@@ 2 3 -105.424623895593868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9517 %
Double Excitation Contribution (+/-): 0.2006 % / 0.8477 %
||T1||/||T2|| : 9.7155
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 | | 0.484191 |
| 6 5 | 1 1 | 66 | | 0.820995 |
| 6 5 | 2 1 | 67 | | -0.266501 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023853 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.020609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2695 %
Double Excitation Contribution (+/-): 0.3943 % / 1.3362 %
||T1||/||T2|| : 7.5358
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 | | 0.851477 |
| 6 5 | 1 1 | 66 | | -0.456729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.036288 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.034448 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.028077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5207 %
Double Excitation Contribution (+/-): 0.3042 % / 1.1750 %
||T1||/||T2|| : 8.1609
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 | | 0.317391 |
| 6 5 | 2 1 | 67 | | 0.911058 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.028541 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.048822 |
| 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.036000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024325
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= 0.888829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541630 14.738490
2 0.589521 16.041677
3 0.888827 24.186224
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.424625169102811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9517 %
Double Excitation Contribution (+/-): 0.2006 % / 0.8477 %
||T1||/||T2|| : 9.7155
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 | | 0.484199 |
| 6 5 | 1 1 | 66 | | 0.820991 |
| 6 5 | 2 1 | 67 | | -0.266497 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023853 |
| 6 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.020609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2695 %
Double Excitation Contribution (+/-): 0.3943 % / 1.3362 %
||T1||/||T2|| : 7.5358
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 | | 0.851471 |
| 6 5 | 1 1 | 66 | | -0.456741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.036287 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.034448 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.028078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5207 %
Double Excitation Contribution (+/-): 0.3042 % / 1.1750 %
||T1||/||T2|| : 8.1609
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 | | 0.317386 |
| 6 5 | 2 1 | 67 | | 0.911060 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.028541 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.048822 |
| 5 5 2 1 | 20 25 1 1 | 52 25 | (-) 15490 | 0.036000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024325
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= 0.589521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541479 14.734398
2 0.589562 16.042806
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.723890282465320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9709 %
Double Excitation Contribution (+/-): 0.1961 % / 0.8330 %
||T1||/||T2|| : 9.8069
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 | | 0.484337 |
| 6 5 | 1 1 | 66 | | 0.821121 |
| 6 5 | 2 1 | 67 | | -0.266213 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3123 %
Double Excitation Contribution (+/-): 0.3847 % / 1.3031 %
||T1||/||T2|| : 7.6323
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 | | 0.851426 |
| 6 5 | 1 1 | 66 | | -0.457329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035383 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.033611 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.027519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198305
Printed all double excitations greater than 0.025982
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541459 14.733845
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.771993709893991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9733 %
Double Excitation Contribution (+/-): 0.1955 % / 0.8312 %
||T1||/||T2|| : 9.8183
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 | | 0.484375 |
| 6 5 | 1 1 | 66 | | 0.821129 |
| 6 5 | 2 1 | 67 | | -0.266168 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020265
*******************************************************************************
--------------------------
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= 0.955452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5853880155 15.9292182020
2 0.6136294472 16.6977066516
3 0.9535604616 25.9477000881
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.728064547257318
@@ 3 2 -105.699823115522861
@@ 3 3 -105.359892101167617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1184 %
Double Excitation Contribution : 5.8816 %
||T1||/||T2|| : 4.0003
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 | | 0.916602 |
| 7 5 | 1 1 | 66 | | 0.302217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.108130 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.071794 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.049489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2631 %
Double Excitation Contribution : 4.7369 %
||T1||/||T2|| : 4.4845
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 | | -0.294129 |
| 7 5 | 1 1 | 66 | | 0.913536 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.065909 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.067509 |
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.047053 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.050534 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.050316 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.047513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3426 %
Double Excitation Contribution : 5.6574 %
||T1||/||T2|| : 4.0836
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 | | -0.481581 |
| 7 5 | 2 1 | 67 | | 0.816069 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.064214 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.094042 |
| 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | -0.062658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.194260
Printed all double excitations greater than 0.047571
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= 0.953560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585386 15.929171
2 0.613628 16.697670
3 0.953561 25.947705
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.359891917484532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1184 %
Double Excitation Contribution : 5.8816 %
||T1||/||T2|| : 4.0003
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 | | 0.916596 |
| 7 5 | 1 1 | 66 | | 0.302234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.108129 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.071793 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.049491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2631 %
Double Excitation Contribution : 4.7369 %
||T1||/||T2|| : 4.4845
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 | | -0.294129 |
| 7 5 | 1 1 | 66 | | 0.913536 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.065909 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.067509 |
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.047053 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.050534 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.050316 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.047513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3426 %
Double Excitation Contribution : 5.6574 %
||T1||/||T2|| : 4.0836
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 | | -0.481582 |
| 7 5 | 2 1 | 67 | | 0.816070 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.064213 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.094042 |
| 8 5 2 1 | 5 25 1 1 | 37 25 | 15475 | -0.062658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.194260
Printed all double excitations greater than 0.047571
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= 0.613628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585380 15.928991
2 0.613587 16.696539
Converged root to diff. 0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.699866028811925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2880 %
Double Excitation Contribution : 5.7120 %
||T1||/||T2|| : 4.0629
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 | | 0.915819 |
| 7 5 | 1 1 | 66 | | 0.307399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.105052 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.069740 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.048742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194204
Printed all double excitations greater than 0.047800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3734 %
Double Excitation Contribution : 4.6266 %
||T1||/||T2|| : 4.5403
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 | | -0.296438 |
| 7 5 | 1 1 | 66 | | 0.913428 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.064240 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | 7365 | 0.066081 |
| 7 5 5 5 | 11 7 1 1 | 76 91 | 7366 | -0.046498 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.050072 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.049487 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.047050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195319
Printed all double excitations greater than 0.043019
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.585380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.585380 15.929000
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.728072564360730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2996 %
Double Excitation Contribution : 5.7004 %
||T1||/||T2|| : 4.0673
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 | | 0.915874 |
| 7 5 | 1 1 | 66 | | 0.307425 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.104854 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.069610 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | -0.048667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194216
Printed all double excitations greater than 0.047751
*******************************************************************************
--------------------------
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= 0.889857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5416314531 14.7385415717
2 0.5895235654 16.0417522384
3 0.8888286672 24.1862583595
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.771821109627354
@@ 3 2 -105.723928997391297
@@ 3 3 -105.424623895587445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9517 %
Double Excitation Contribution (+/-): 0.2006 % / 0.8477 %
||T1||/||T2|| : 9.7155
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 | | 0.484191 |
| 7 5 | 1 1 | 66 | | 0.820995 |
| 7 5 | 2 1 | 67 | | -0.266501 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023853 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.020609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2695 %
Double Excitation Contribution (+/-): 0.3943 % / 1.3362 %
||T1||/||T2|| : 7.5358
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 | | 0.851477 |
| 7 5 | 1 1 | 66 | | -0.456729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.036288 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.034448 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.028077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5207 %
Double Excitation Contribution (+/-): 0.3042 % / 1.1750 %
||T1||/||T2|| : 8.1609
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 | | 0.317391 |
| 7 5 | 2 1 | 67 | | 0.911058 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.028541 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.048822 |
| 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.036000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024325
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= 0.888829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541630 14.738490
2 0.589521 16.041677
3 0.888827 24.186224
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.424625169096402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9517 %
Double Excitation Contribution (+/-): 0.2006 % / 0.8477 %
||T1||/||T2|| : 9.7155
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 | | 0.484199 |
| 7 5 | 1 1 | 66 | | 0.820991 |
| 7 5 | 2 1 | 67 | | -0.266497 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023853 |
| 7 5 5 5 | 10 7 1 1 | 75 91 | (-) 7365 | -0.020609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2695 %
Double Excitation Contribution (+/-): 0.3943 % / 1.3362 %
||T1||/||T2|| : 7.5358
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 | | 0.851471 |
| 7 5 | 1 1 | 66 | | -0.456741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.036287 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.034448 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.028078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5207 %
Double Excitation Contribution (+/-): 0.3042 % / 1.1750 %
||T1||/||T2|| : 8.1609
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 | | 0.317386 |
| 7 5 | 2 1 | 67 | | 0.911060 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (+) 7308 | -0.028541 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.048822 |
| 5 5 3 1 | 12 25 1 1 | 52 25 | (-) 15490 | 0.036000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024325
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= 0.589521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541479 14.734398
2 0.589562 16.042806
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.723890282469611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9709 %
Double Excitation Contribution (+/-): 0.1961 % / 0.8330 %
||T1||/||T2|| : 9.8069
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 | | 0.484337 |
| 7 5 | 1 1 | 66 | | 0.821121 |
| 7 5 | 2 1 | 67 | | -0.266213 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3123 %
Double Excitation Contribution (+/-): 0.3847 % / 1.3031 %
||T1||/||T2|| : 7.6323
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 | | 0.851426 |
| 7 5 | 1 1 | 66 | | -0.457329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.035383 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.033611 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | -0.027519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198305
Printed all double excitations greater than 0.025982
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541459 14.733845
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.771993709892399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9733 %
Double Excitation Contribution (+/-): 0.1955 % / 0.8312 %
||T1||/||T2|| : 9.8183
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 | | 0.484375 |
| 7 5 | 1 1 | 66 | | 0.821129 |
| 7 5 | 2 1 | 67 | | -0.266168 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020265
*******************************************************************************
--------------------------
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= 0.982606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9644704830 26.2445768722
2 0.9698761339 26.3916721150
3 0.9797954189 26.6615895909
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.348982079767424
@@ 4 2 -105.343576428892831
@@ 4 3 -105.333657143867697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6273 %
Double Excitation Contribution : 5.3727 %
||T1||/||T2|| : 4.1968
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 | | 0.646501 |
| 3 2 | 1 1 | 17 | | 0.646501 |
| 4 1 | 1 2 | 9 | | -0.313975 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.058004 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048639 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.058004 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.048639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194553
Printed all double excitations greater than 0.046358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4083 %
Double Excitation Contribution : 5.5917 %
||T1||/||T2|| : 4.1090
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 | | -0.682516 |
| 3 2 | 1 1 | 17 | | 0.682516 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.059920 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.051297 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.059920 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.051297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194328
Printed all double excitations greater than 0.047294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7938 %
Double Excitation Contribution : 6.2062 %
||T1||/||T2|| : 3.8875
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 | | 0.219232 |
| 3 2 | 1 1 | 17 | | 0.219232 |
| 4 1 | 1 2 | 9 | | 0.911733 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.079664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.193694
Printed all double excitations greater than 0.049824
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= 0.979795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964467 26.244494
2 0.969873 26.391584
3 0.979795 26.661570
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.333657864686685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6273 %
Double Excitation Contribution : 5.3727 %
||T1||/||T2|| : 4.1967
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 | | 0.646510 |
| 3 2 | 1 1 | 17 | | 0.646510 |
| 4 1 | 1 2 | 9 | | -0.313937 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.058005 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048639 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.058005 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.048639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194553
Printed all double excitations greater than 0.046358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4083 %
Double Excitation Contribution : 5.5917 %
||T1||/||T2|| : 4.1090
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 | | -0.682516 |
| 3 2 | 1 1 | 17 | | 0.682516 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.059920 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.051297 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.059920 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.051297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194328
Printed all double excitations greater than 0.047294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7938 %
Double Excitation Contribution : 6.2062 %
||T1||/||T2|| : 3.8876
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 | | 0.219213 |
| 3 2 | 1 1 | 17 | | 0.219213 |
| 4 1 | 1 2 | 9 | | 0.911742 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.079665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.193694
Printed all double excitations greater than 0.049824
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= 0.969873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964473 26.244633
2 0.969879 26.391745
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.343573749357120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6330 %
Double Excitation Contribution : 5.3670 %
||T1||/||T2|| : 4.1991
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 | | 0.646533 |
| 3 2 | 1 1 | 17 | | 0.646533 |
| 4 1 | 1 2 | 9 | | -0.313937 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.057948 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048598 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.057948 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.048598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194559
Printed all double excitations greater than 0.046334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4145 %
Double Excitation Contribution : 5.5855 %
||T1||/||T2|| : 4.1114
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 | | -0.682540 |
| 3 2 | 1 1 | 17 | | 0.682540 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.059859 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.051251 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.059859 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.051251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194334
Printed all double excitations greater than 0.047267
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.964473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964473 26.244652
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.348979318765274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6363 %
Double Excitation Contribution : 5.3637 %
||T1||/||T2|| : 4.2005
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 | | 0.646545 |
| 3 2 | 1 1 | 17 | | 0.646545 |
| 4 1 | 1 2 | 9 | | -0.313939 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.057906 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.048562 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.057906 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.048562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194562
Printed all double excitations greater than 0.046319
*******************************************************************************
--------------------------
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= 0.977518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9523383160 25.9144438139
2 0.9709061400 26.4197000084
3 0.9753603334 26.5409047744
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.361114246794699
@@ 4 2 -105.342546422730337
@@ 4 3 -105.338092229403316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3066 %
Double Excitation Contribution (+/-): 0.4658 % / 1.2276 %
||T1||/||T2|| : 7.6192
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 | | 0.588159 |
| 3 2 | 1 1 | 17 | | 0.588159 |
| 4 1 | 1 2 | 9 | | -0.521544 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.005293 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.005293 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005473 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006911 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006200 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.007084 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007299 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.006871 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.011555 |
| 7 2 5 1 | 3 1 1 1 | 68 1 | (-) 68 | 0.005775 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (+) 1281 | -0.008976 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (+) 1282 | 0.006499 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.005846 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006200 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.007084 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005473 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006911 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.007219 |
| 7 1 5 2 | 2 1 1 1 | 67 31 | (+) 2497 | -0.010333 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006084 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.008077 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | 0.005388 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006483 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005940 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007299 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (+) 5281 | -0.008976 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.006871 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.011555 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (+) 5362 | 0.006499 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.005846 |
| 3 6 1 5 | 1 3 1 1 | 1 68 | (-) 5428 | -0.005775 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006084 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.008077 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005940 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005388 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006483 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.007219 |
| 1 6 3 5 | 20 2 1 1 | 58 67 | (+) 5404 | -0.010333 |
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.019494 |
| 4 1 1 1 | 2 18 2 1 | 10 18 | (-) 7489 | 0.009556 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (+) 7542 | -0.005486 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | 0.013172 |
| 4 1 1 1 | 2 19 2 1 | 10 19 | (-) 7543 | -0.009376 |
| 4 1 1 1 | 3 19 2 1 | 11 19 | (-) 7544 | 0.005769 |
| 4 1 1 1 | 5 19 2 1 | 13 19 | (-) 7546 | -0.008542 |
| 4 1 1 1 | 7 19 2 1 | 15 19 | (-) 7548 | -0.005790 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.005324 |
| 4 1 1 1 | 7 7 2 2 | 15 34 | (-) 8358 | -0.005461 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.014674 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.011106 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007227 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.012909 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.008229 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.009435 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.006382 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.007241 |
| 2 1 3 1 | 5 17 1 1 | 36 17 | (-) 7461 | -0.005772 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.009154 |
| 2 1 3 1 | 4 18 1 1 | 35 18 | (-) 7514 | -0.006885 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.018737 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.025527 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009637 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.008685 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (+) 8384 | 0.009931 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.011428 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008046 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009789 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.006089 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.007102 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.017698 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.022026 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.008363 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.011079 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.010670 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.013869 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.005648 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006920 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.009154 |
| 8 1 5 1 | 4 18 1 1 | 50 18 | (-) 7529 | -0.006885 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.005324 |
| 3 2 2 2 | 5 11 1 1 | 21 65 | (-) 10038 | -0.005461 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.012909 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.009435 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.007241 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.008229 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.018737 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025527 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009637 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008685 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.014674 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.011106 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.007227 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (+) 10064 | 0.009931 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.011428 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008046 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009789 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.006089 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.007102 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.017698 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.022026 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.008363 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.011079 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.010670 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013869 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.005648 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006920 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.006382 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016258 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.016313 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016258 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.016313 |
| 8 1 1 5 | 5 12 1 1 | 5 100 | (-) 25047 | 0.008522 |
| 8 1 1 5 | 6 12 1 1 | 6 100 | (-) 25048 | -0.005613 |
| 8 1 1 5 | 1 12 2 1 | 9 100 | (-) 25051 | -0.005223 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.012853 |
| 8 1 1 5 | 4 13 2 1 | 12 101 | (-) 25110 | -0.005576 |
| 8 1 1 5 | 5 13 2 1 | 13 101 | (-) 25111 | 0.006929 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.008865 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.012958 |
| 6 1 3 5 | 3 12 1 1 | 35 100 | (-) 25077 | -0.006154 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.008865 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.012958 |
| 4 1 5 5 | 3 12 1 1 | 51 100 | (-) 25093 | -0.006154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.005205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0367 %
Double Excitation Contribution (+/-): 0.5259 % / 1.4374 %
||T1||/||T2|| : 7.0664
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 | | 0.695594 |
| 3 2 | 1 1 | 17 | | -0.695594 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.031160 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.031160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2080 %
Double Excitation Contribution (+/-): 0.3819 % / 1.4101 %
||T1||/||T2|| : 7.4030
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 | | 0.366892 |
| 3 2 | 1 1 | 17 | | 0.366892 |
| 4 1 | 1 2 | 9 | | 0.837135 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.030927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026773
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= 0.975360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.952332 25.914284
2 0.970899 26.419514
3 0.975356 26.540774
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.338097043142142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3066 %
Double Excitation Contribution (+/-): 0.4658 % / 1.2276 %
||T1||/||T2|| : 7.6191
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 | | 0.588180 |
| 3 2 | 1 1 | 17 | | 0.588180 |
| 4 1 | 1 2 | 9 | | -0.521498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.005293 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.005293 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005473 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006911 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006200 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.007084 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007299 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.006871 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.011555 |
| 7 2 5 1 | 3 1 1 1 | 68 1 | (-) 68 | 0.005775 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (+) 1281 | -0.008975 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (+) 1282 | 0.006499 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.005847 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006200 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.007084 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005473 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006911 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.007219 |
| 7 1 5 2 | 2 1 1 1 | 67 31 | (+) 2497 | -0.010333 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006084 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.008078 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | 0.005389 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006484 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005940 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007299 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (+) 5281 | -0.008975 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.006871 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.011555 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (+) 5362 | 0.006499 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.005847 |
| 3 6 1 5 | 1 3 1 1 | 1 68 | (-) 5428 | -0.005775 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006084 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.008078 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005940 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005389 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006484 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.007219 |
| 1 6 3 5 | 20 2 1 1 | 58 67 | (+) 5404 | -0.010333 |
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.019493 |
| 4 1 1 1 | 2 18 2 1 | 10 18 | (-) 7489 | 0.009555 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (+) 7542 | -0.005485 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | 0.013171 |
| 4 1 1 1 | 2 19 2 1 | 10 19 | (-) 7543 | -0.009376 |
| 4 1 1 1 | 3 19 2 1 | 11 19 | (-) 7544 | 0.005768 |
| 4 1 1 1 | 5 19 2 1 | 13 19 | (-) 7546 | -0.008541 |
| 4 1 1 1 | 7 19 2 1 | 15 19 | (-) 7548 | -0.005790 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.005324 |
| 4 1 1 1 | 7 7 2 2 | 15 34 | (-) 8358 | -0.005461 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.014675 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.011107 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007227 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.012909 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.008230 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.009435 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.006382 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.007241 |
| 2 1 3 1 | 5 17 1 1 | 36 17 | (-) 7461 | -0.005772 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.009153 |
| 2 1 3 1 | 4 18 1 1 | 35 18 | (-) 7514 | -0.006884 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.018737 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.025528 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009637 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.008685 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (+) 8384 | 0.009931 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.011429 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008046 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009789 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.006090 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.007103 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.017699 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.022027 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.008363 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.011080 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.010670 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.013869 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.005648 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006920 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.009153 |
| 8 1 5 1 | 4 18 1 1 | 50 18 | (-) 7529 | -0.006884 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.005324 |
| 3 2 2 2 | 5 11 1 1 | 21 65 | (-) 10038 | -0.005461 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.012909 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.009435 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.007241 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.008230 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.018737 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025528 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009637 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008685 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.014675 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.011107 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.007227 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (+) 10064 | 0.009931 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.011429 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008046 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009789 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.006090 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.007103 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.017699 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.022027 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.008363 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.011080 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.010670 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013869 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.005648 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006920 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.006382 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016258 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.016313 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016258 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.016313 |
| 8 1 1 5 | 5 12 1 1 | 5 100 | (-) 25047 | 0.008522 |
| 8 1 1 5 | 6 12 1 1 | 6 100 | (-) 25048 | -0.005613 |
| 8 1 1 5 | 1 12 2 1 | 9 100 | (-) 25051 | -0.005222 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.012852 |
| 8 1 1 5 | 4 13 2 1 | 12 101 | (-) 25110 | -0.005576 |
| 8 1 1 5 | 5 13 2 1 | 13 101 | (-) 25111 | 0.006928 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.008865 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.012956 |
| 6 1 3 5 | 3 12 1 1 | 35 100 | (-) 25077 | -0.006153 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.008865 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.012956 |
| 4 1 5 5 | 3 12 1 1 | 51 100 | (-) 25093 | -0.006153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.005205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0367 %
Double Excitation Contribution (+/-): 0.5259 % / 1.4374 %
||T1||/||T2|| : 7.0664
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 | | 0.695594 |
| 3 2 | 1 1 | 17 | | -0.695594 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.031160 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.031160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2080 %
Double Excitation Contribution (+/-): 0.3819 % / 1.4100 %
||T1||/||T2|| : 7.4030
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 | | 0.366860 |
| 3 2 | 1 1 | 17 | | 0.366860 |
| 4 1 | 1 2 | 9 | | 0.837163 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | 0.030928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026773
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= 0.970899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.952320 25.913953
2 0.970908 26.419750
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.342544585257514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3066 %
Double Excitation Contribution (+/-): 0.4658 % / 1.2276 %
||T1||/||T2|| : 7.6191
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 | | 0.588180 |
| 3 2 | 1 1 | 17 | | 0.588180 |
| 4 1 | 1 2 | 9 | | -0.521498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.005293 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.005293 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005473 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006911 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006200 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.007084 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007299 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.006871 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.011555 |
| 7 2 5 1 | 3 1 1 1 | 68 1 | (-) 68 | 0.005775 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (+) 1281 | -0.008975 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (+) 1282 | 0.006499 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.005847 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006200 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.007084 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005473 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006911 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.007219 |
| 7 1 5 2 | 2 1 1 1 | 67 31 | (+) 2497 | -0.010333 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006084 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.008078 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | 0.005389 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006484 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005940 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007299 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (+) 5281 | -0.008975 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.006871 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.011555 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (+) 5362 | 0.006499 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.005847 |
| 3 6 1 5 | 1 3 1 1 | 1 68 | (-) 5428 | -0.005775 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006084 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.008078 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005940 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005389 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006484 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.007219 |
| 1 6 3 5 | 20 2 1 1 | 58 67 | (+) 5404 | -0.010333 |
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.019493 |
| 4 1 1 1 | 2 18 2 1 | 10 18 | (-) 7489 | 0.009555 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (+) 7542 | -0.005485 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | 0.013171 |
| 4 1 1 1 | 2 19 2 1 | 10 19 | (-) 7543 | -0.009376 |
| 4 1 1 1 | 3 19 2 1 | 11 19 | (-) 7544 | 0.005768 |
| 4 1 1 1 | 5 19 2 1 | 13 19 | (-) 7546 | -0.008541 |
| 4 1 1 1 | 7 19 2 1 | 15 19 | (-) 7548 | -0.005790 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.005324 |
| 4 1 1 1 | 7 7 2 2 | 15 34 | (-) 8358 | -0.005461 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.014675 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.011107 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007227 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.012909 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.008230 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.009435 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.006382 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.007241 |
| 2 1 3 1 | 5 17 1 1 | 36 17 | (-) 7461 | -0.005772 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.009153 |
| 2 1 3 1 | 4 18 1 1 | 35 18 | (-) 7514 | -0.006884 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.018737 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.025528 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009637 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.008685 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (+) 8384 | 0.009931 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.011429 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008046 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009789 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.006090 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.007103 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.017699 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.022027 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.008363 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.011080 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.010670 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.013869 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.005648 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006920 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.009153 |
| 8 1 5 1 | 4 18 1 1 | 50 18 | (-) 7529 | -0.006884 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.005324 |
| 3 2 2 2 | 5 11 1 1 | 21 65 | (-) 10038 | -0.005461 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.012909 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.009435 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.007241 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.008230 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.018737 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025528 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009637 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008685 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.014675 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.011107 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.007227 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (+) 10064 | 0.009931 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.011429 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008046 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009789 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.006090 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.007103 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.017699 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.022027 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.008363 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.011080 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.010670 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013869 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.005648 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006920 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.006382 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016258 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.016313 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016258 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.016313 |
| 8 1 1 5 | 5 12 1 1 | 5 100 | (-) 25047 | 0.008522 |
| 8 1 1 5 | 6 12 1 1 | 6 100 | (-) 25048 | -0.005613 |
| 8 1 1 5 | 1 12 2 1 | 9 100 | (-) 25051 | -0.005222 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.012852 |
| 8 1 1 5 | 4 13 2 1 | 12 101 | (-) 25110 | -0.005576 |
| 8 1 1 5 | 5 13 2 1 | 13 101 | (-) 25111 | 0.006928 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.008865 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.012956 |
| 6 1 3 5 | 3 12 1 1 | 35 100 | (-) 25077 | -0.006153 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.008865 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.012956 |
| 4 1 5 5 | 3 12 1 1 | 51 100 | (-) 25093 | -0.006153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.005205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0380 %
Double Excitation Contribution (+/-): 0.5255 % / 1.4366 %
||T1||/||T2|| : 7.0688
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 | | 0.695599 |
| 3 2 | 1 1 | 17 | | -0.695599 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.031142 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.031142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028014
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.952320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.952338 25.914434
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.361114609508348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3102 %
Double Excitation Contribution (+/-): 0.4646 % / 1.2252 %
||T1||/||T2|| : 7.6275
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 | | 0.588203 |
| 3 2 | 1 1 | 17 | | 0.588203 |
| 4 1 | 1 2 | 9 | | -0.521485 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.005289 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.005289 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005467 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006910 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006195 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.007082 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007291 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.006866 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.011549 |
| 7 2 5 1 | 3 1 1 1 | 68 1 | (-) 68 | 0.005774 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (+) 1281 | -0.008961 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (+) 1282 | 0.006493 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.005843 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006195 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.007082 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005467 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006910 |
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.007212 |
| 7 1 5 2 | 2 1 1 1 | 67 31 | (+) 2497 | -0.010326 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006072 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.008066 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | 0.005383 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006478 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005931 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007291 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (+) 5281 | -0.008961 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.006866 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.011549 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (+) 5362 | 0.006493 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.005843 |
| 3 6 1 5 | 1 3 1 1 | 1 68 | (-) 5428 | -0.005774 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006072 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.008066 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005931 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005383 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006478 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.007212 |
| 1 6 3 5 | 20 2 1 1 | 58 67 | (+) 5404 | -0.010326 |
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.019469 |
| 4 1 1 1 | 2 18 2 1 | 10 18 | (-) 7489 | 0.009552 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (+) 7542 | -0.005476 |
| 4 1 1 1 | 1 19 2 1 | 9 19 | (-) 7542 | 0.013158 |
| 4 1 1 1 | 2 19 2 1 | 10 19 | (-) 7543 | -0.009369 |
| 4 1 1 1 | 3 19 2 1 | 11 19 | (-) 7544 | 0.005766 |
| 4 1 1 1 | 5 19 2 1 | 13 19 | (-) 7546 | -0.008538 |
| 4 1 1 1 | 7 19 2 1 | 15 19 | (-) 7548 | -0.005789 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.005318 |
| 4 1 1 1 | 7 7 2 2 | 15 34 | (-) 8358 | -0.005459 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.014647 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.011097 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007222 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.012884 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.008221 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.009427 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.006375 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.007236 |
| 2 1 3 1 | 5 17 1 1 | 36 17 | (-) 7461 | -0.005768 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.009142 |
| 2 1 3 1 | 4 18 1 1 | 35 18 | (-) 7514 | -0.006881 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.018696 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.025479 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009616 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.008668 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (+) 8384 | 0.009920 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.011418 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008040 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009784 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.006087 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.007100 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.017663 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.021988 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.008350 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.011066 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.010661 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.013859 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.005646 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006919 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.009142 |
| 8 1 5 1 | 4 18 1 1 | 50 18 | (-) 7529 | -0.006881 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.005318 |
| 3 2 2 2 | 5 11 1 1 | 21 65 | (-) 10038 | -0.005459 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.012884 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.009427 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.007236 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.008221 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.018696 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025479 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009616 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008668 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.014647 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.011097 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.007222 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (+) 10064 | 0.009920 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.011418 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008040 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009784 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.006087 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.007100 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.017663 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.021988 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.008350 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.011066 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.010661 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013859 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.005646 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006919 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.006375 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016236 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.016302 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016236 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.016302 |
| 8 1 1 5 | 5 12 1 1 | 5 100 | (-) 25047 | 0.008516 |
| 8 1 1 5 | 6 12 1 1 | 6 100 | (-) 25048 | -0.005610 |
| 8 1 1 5 | 1 12 2 1 | 9 100 | (-) 25051 | -0.005221 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.012844 |
| 8 1 1 5 | 4 13 2 1 | 12 101 | (-) 25110 | -0.005572 |
| 8 1 1 5 | 5 13 2 1 | 13 101 | (-) 25111 | 0.006928 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.008858 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.012950 |
| 6 1 3 5 | 3 12 1 1 | 35 100 | (-) 25077 | -0.006152 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.008858 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.012950 |
| 4 1 5 5 | 3 12 1 1 | 51 100 | (-) 25093 | -0.006152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.005200
*******************************************************************************
--------------------------
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= 0.681839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5558894803 15.1265222261
2 0.6060138161 16.4904747859
3 0.6808138755 18.5258879426
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.757563082493249
@@ 5 2 -105.707438746689178
@@ 5 3 -105.632638687237474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9242 %
Double Excitation Contribution : 5.0758 %
||T1||/||T2|| : 4.3245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.922366 |
| 5 1 | 1 2 | 29 | | -0.289362 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053986 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.074250 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.116877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194858
Printed all double excitations greater than 0.045059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0485 %
Double Excitation Contribution : 5.9515 %
||T1||/||T2|| : 3.9752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.268524 |
| 1 5 | 2 1 | 90 | | -0.371593 |
| 5 1 | 1 2 | 29 | | 0.847361 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.097733 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.082130 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.049683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.193957
Printed all double excitations greater than 0.048792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9517 %
Double Excitation Contribution : 5.0483 %
||T1||/||T2|| : 4.3369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.897708 |
| 5 1 | 1 2 | 29 | | 0.337307 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.046473 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.046473 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.093427 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.047233 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.071469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194886
Printed all double excitations greater than 0.044937
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= 0.680814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555889 15.126516
2 0.606013 16.490459
3 0.680813 18.525870
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -105.632639342210439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9242 %
Double Excitation Contribution : 5.0758 %
||T1||/||T2|| : 4.3245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.922367 |
| 5 1 | 1 2 | 29 | | -0.289361 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053986 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.074250 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.116877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194858
Printed all double excitations greater than 0.045059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0485 %
Double Excitation Contribution : 5.9515 %
||T1||/||T2|| : 3.9752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.268522 |
| 1 5 | 2 1 | 90 | | -0.371595 |
| 5 1 | 1 2 | 29 | | 0.847362 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.097733 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.082130 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.049683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.193957
Printed all double excitations greater than 0.048792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9517 %
Double Excitation Contribution : 5.0483 %
||T1||/||T2|| : 4.3369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.897708 |
| 5 1 | 1 2 | 29 | | 0.337308 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.046473 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.046473 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.093427 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | -0.047233 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | -0.071469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194886
Printed all double excitations greater than 0.044937
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= 0.606013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555896 15.126710
2 0.606034 16.491011
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -105.707419059304172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9475 %
Double Excitation Contribution : 5.0525 %
||T1||/||T2|| : 4.3350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.922482 |
| 5 1 | 1 2 | 29 | | -0.289407 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053827 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.074069 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.116444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194882
Printed all double excitations greater than 0.044956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0827 %
Double Excitation Contribution : 5.9173 %
||T1||/||T2|| : 3.9874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.268485 |
| 1 5 | 2 1 | 90 | | -0.371647 |
| 5 1 | 1 2 | 29 | | 0.847554 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.097303 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.081726 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.049487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193993
Printed all double excitations greater than 0.048651
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.555896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.555901 15.126849
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -105.757551066338706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9626 %
Double Excitation Contribution : 5.0374 %
||T1||/||T2|| : 4.3418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.922556 |
| 5 1 | 1 2 | 29 | | -0.289436 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.053720 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.073952 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.116165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194898
Printed all double excitations greater than 0.044888
*******************************************************************************
--------------------------
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= 0.672129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5136743377 13.9777897617
2 0.6016814833 16.3725860133
3 0.6713091533 18.2672512944
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -105.799778225079294
@@ 5 2 -105.711771079499869
@@ 5 3 -105.642143409460516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1699 %
Double Excitation Contribution (+/-): 0.1687 % / 0.6614 %
||T1||/||T2|| : 10.9302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.886895 |
| 5 1 | 1 2 | 29 | | -0.416498 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004418 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.009935 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.007778 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.003900 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.009160 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.006551 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004819 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.005310 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008465 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.007492 |
| 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003689 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.009031 |
| 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.005800 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.008536 |
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.004195 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008145 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004894 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004401 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.008145 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004894 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004401 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004213 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004012 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.007394 |
| 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | -0.004674 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.010298 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.017836 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.006603 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.009742 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.005278 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.005568 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010762 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004012 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005568 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010762 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.007394 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.010298 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.017836 |
| 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | -0.004674 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.006603 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.009742 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.005278 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004213 |
| 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | -0.004917 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.011353 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.006635 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.011353 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.006635 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.017649 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.014532 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.011982 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.012196 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006533 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.007776 |
| 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.003960 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | 0.007538 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.016002 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.014220 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.008030 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.007107 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.008948 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006717 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.006497 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.011934 |
| 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005773 |
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004468 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006461 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.009332 |
| 2 2 5 1 | 10 3 1 2 | 78 18 | (-) 14369 | -0.004089 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004975 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.008125 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005279 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003703 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005040 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.008769 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.009361 |
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.007828 |
| 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.004599 |
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.006473 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004697 |
| 5 6 2 5 | 21 6 1 1 | 53 71 | (-) 18743 | 0.004005 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010004 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004179 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005040 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006461 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.009332 |
| 7 3 1 1 | 3 4 1 2 | 3 19 | (-) 21100 | -0.004089 |
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004468 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.008125 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005279 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003703 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004975 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.008769 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.009361 |
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.007828 |
| 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.004599 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005040 |
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.006473 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004697 |
| 5 7 3 5 | 21 6 1 1 | 61 71 | (-) 25474 | 0.004005 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010004 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004179 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005040 |
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004179 |
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.003644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2847 %
Double Excitation Contribution (+/-): 0.3559 % / 1.3593 %
||T1||/||T2|| : 7.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.394135 |
| 1 5 | 2 1 | 90 | | -0.433162 |
| 5 1 | 1 2 | 29 | | 0.790311 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.044198 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.031136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198277
Printed all double excitations greater than 0.026194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4787 %
Double Excitation Contribution (+/-): 0.3087 % / 1.2125 %
||T1||/||T2|| : 8.0458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.887047 |
| 5 1 | 1 2 | 29 | | 0.386871 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.045140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024668
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= 0.671309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513673 13.977760
2 0.601679 16.372528
3 0.671307 18.267204
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -105.642145151306366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1699 %
Double Excitation Contribution (+/-): 0.1687 % / 0.6614 %
||T1||/||T2|| : 10.9302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.886894 |
| 5 1 | 1 2 | 29 | | -0.416499 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004418 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.009935 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.007778 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.003900 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.009160 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.006551 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004819 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.005310 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008465 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.007492 |
| 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003689 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.009031 |
| 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.005800 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.008536 |
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.004195 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008145 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004894 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004401 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.008145 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004894 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004401 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004213 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004012 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.007394 |
| 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | -0.004674 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.010298 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.017836 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.006603 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.009742 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.005278 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.005568 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010762 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004012 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005568 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010762 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.007394 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.010298 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.017836 |
| 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | -0.004674 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.006603 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.009742 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.005278 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004213 |
| 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | -0.004917 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.011353 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.006634 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.011353 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.006634 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.017649 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.014532 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.011982 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.012196 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006533 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.007776 |
| 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.003960 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | 0.007538 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.016002 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.014220 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.008030 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.007107 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.008948 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006717 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.006497 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.011934 |
| 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005773 |
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004468 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006461 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.009332 |
| 2 2 5 1 | 10 3 1 2 | 78 18 | (-) 14369 | -0.004089 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004975 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.008125 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005279 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003703 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005040 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.008769 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.009361 |
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.007828 |
| 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.004599 |
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.006473 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004697 |
| 5 6 2 5 | 21 6 1 1 | 53 71 | (-) 18743 | 0.004005 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010004 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004179 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005040 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006461 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.009332 |
| 7 3 1 1 | 3 4 1 2 | 3 19 | (-) 21100 | -0.004089 |
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004468 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.008125 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005279 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003703 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004975 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.008769 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.009361 |
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.007828 |
| 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.004599 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005040 |
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.006473 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004697 |
| 5 7 3 5 | 21 6 1 1 | 61 71 | (-) 25474 | 0.004005 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010004 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004179 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005040 |
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004179 |
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.003644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2847 %
Double Excitation Contribution (+/-): 0.3560 % / 1.3593 %
||T1||/||T2|| : 7.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.394137 |
| 1 5 | 2 1 | 90 | | -0.433157 |
| 5 1 | 1 2 | 29 | | 0.790313 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.044198 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.031136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198277
Printed all double excitations greater than 0.026194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4787 %
Double Excitation Contribution (+/-): 0.3087 % / 1.2125 %
||T1||/||T2|| : 8.0458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.887049 |
| 5 1 | 1 2 | 29 | | 0.386867 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.045140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024668
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= 0.601679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513643 13.976933
2 0.601674 16.372392
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -105.711778211990435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1728 %
Double Excitation Contribution (+/-): 0.1680 % / 0.6592 %
||T1||/||T2|| : 10.9493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.886856 |
| 5 1 | 1 2 | 29 | | -0.416631 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004399 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.009890 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.007759 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.003894 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.009148 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.006545 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004819 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.005295 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008454 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.007487 |
| 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003687 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.008988 |
| 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.005791 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.008530 |
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.004194 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008119 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004888 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004395 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.008119 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004888 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004395 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004215 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004009 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.007389 |
| 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | -0.004672 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.010281 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.017810 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.006598 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.009736 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.005278 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.005554 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010736 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004009 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005554 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010736 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.007389 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.010281 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.017810 |
| 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | -0.004672 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.006598 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.009736 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.005278 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004215 |
| 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | -0.004918 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.011319 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.006627 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.011319 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.006627 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.017578 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.014500 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.011965 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.012185 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006529 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.007774 |
| 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.003958 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | 0.007536 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.015940 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.014206 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.007999 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.007085 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.008929 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006705 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.006484 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.011918 |
| 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005766 |
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004465 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006448 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.009321 |
| 2 2 5 1 | 10 3 1 2 | 78 18 | (-) 14369 | -0.004088 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004971 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.008097 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005273 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003699 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005030 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.008746 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.009349 |
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.007803 |
| 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.004593 |
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.006459 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004691 |
| 5 6 2 5 | 21 6 1 1 | 53 71 | (-) 18743 | 0.004003 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.009971 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004169 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005030 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006448 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.009321 |
| 7 3 1 1 | 3 4 1 2 | 3 19 | (-) 21100 | -0.004088 |
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004465 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.008097 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005273 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003699 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004971 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.008746 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.009349 |
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.007803 |
| 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.004593 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005030 |
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.006459 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004691 |
| 5 7 3 5 | 21 6 1 1 | 61 71 | (-) 25474 | 0.004003 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.009971 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004169 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005030 |
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004169 |
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.003638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2943 %
Double Excitation Contribution (+/-): 0.3540 % / 1.3517 %
||T1||/||T2|| : 7.5911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.394261 |
| 1 5 | 2 1 | 90 | | -0.433161 |
| 5 1 | 1 2 | 29 | | 0.790311 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.043960 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.031024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026121
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513607 13.975961
Converged root to diff. 0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -105.799845422554213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1768 %
Double Excitation Contribution (+/-): 0.1672 % / 0.6559 %
||T1||/||T2|| : 10.9765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.886859 |
| 5 1 | 1 2 | 29 | | -0.416675 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.004390 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | 0.009811 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | -0.007729 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.003884 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.009130 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | -0.006537 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004819 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.005286 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008444 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.007484 |
| 5 1 1 1 | 4 10 2 2 | 32 37 | (-) 4172 | 0.003686 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.008904 |
| 6 1 2 1 | 6 1 1 2 | 62 28 | (-) 3167 | 0.005779 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | 0.008519 |
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | -0.004192 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.008082 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004879 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.004388 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.008082 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004879 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004388 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004211 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004005 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.007384 |
| 6 2 2 2 | 1 3 1 1 | 57 57 | (-) 6497 | -0.004670 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.010260 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.017775 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.006593 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.009728 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.005277 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.005533 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010699 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004005 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.005533 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010699 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.007384 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.010260 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.017775 |
| 5 3 1 3 | 9 4 1 1 | 9 73 | (-) 8289 | -0.004670 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.006593 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.009728 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.005277 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004211 |
| 5 5 1 5 | 1 3 1 1 | 1 87 | (-) 9891 | -0.004913 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.011277 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.006621 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.011277 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.006621 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.017452 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.014456 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.011939 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.012174 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | -0.006535 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.007773 |
| 7 5 3 5 | 14 2 1 1 | 86 86 | (-) 9861 | -0.003963 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | 0.007535 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | 0.015820 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.014186 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | 0.007936 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | 0.007048 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | -0.008907 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006690 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.006472 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.011913 |
| 1 5 5 5 | 6 7 1 1 | 94 91 | (+) 10444 | 0.005766 |
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004462 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006427 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.009300 |
| 2 2 5 1 | 10 3 1 2 | 78 18 | (-) 14369 | -0.004082 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004963 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.008057 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005263 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003693 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005020 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.008706 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.009325 |
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | 0.007757 |
| 5 6 2 5 | 15 2 1 1 | 47 67 | (-) 18405 | -0.004581 |
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.006451 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004687 |
| 5 6 2 5 | 21 6 1 1 | 53 71 | (-) 18743 | 0.004000 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.009926 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004160 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005020 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006427 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.009300 |
| 7 3 1 1 | 3 4 1 2 | 3 19 | (-) 21100 | -0.004082 |
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004462 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.008057 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005263 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003693 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004963 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.008706 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.009325 |
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | 0.007757 |
| 5 7 3 5 | 7 2 1 1 | 47 67 | (-) 25128 | -0.004581 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005020 |
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.006451 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004687 |
| 5 7 3 5 | 21 6 1 1 | 61 71 | (-) 25474 | 0.004000 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.009926 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004160 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005020 |
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004160 |
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.003629
*******************************************************************************
--------------------------
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= 0.956854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5471607603 14.8890016730
2 0.6236447334 16.9702364512
3 0.9539486006 25.9582618879
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.766291802477056
@@ 6 2 -105.689807829366529
@@ 6 3 -105.359503962156509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2574 %
Double Excitation Contribution : 4.7426 %
||T1||/||T2|| : 4.4817
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 | | 0.942501 |
| 6 1 | 1 2 | 17 | | 0.235247 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.044044 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.044636 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.058580 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.046524 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.081079 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.066032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195200
Printed all double excitations greater than 0.043555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5077 %
Double Excitation Contribution : 5.4923 %
||T1||/||T2|| : 4.1482
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 | | -0.236828 |
| 6 1 | 1 2 | 17 | | 0.908753 |
| 6 1 | 2 2 | 18 | | -0.235961 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.051272 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.047694 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.060715 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.092536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194430
Printed all double excitations greater than 0.046872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4219 %
Double Excitation Contribution : 5.5781 %
||T1||/||T2|| : 4.1143
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 | | 0.226528 |
| 6 1 | 2 2 | 18 | | 0.917224 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 12 11 1 1 | 84 41 | 4684 | -0.063069 |
| 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.065369 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.058544 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.095114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047236
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= 0.953949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547159 14.888944
2 0.623643 16.970177
3 0.953949 25.958270
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -105.359503662653410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2574 %
Double Excitation Contribution : 4.7426 %
||T1||/||T2|| : 4.4817
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 | | 0.942501 |
| 6 1 | 1 2 | 17 | | 0.235247 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.044044 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.044636 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.058580 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.046524 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.081079 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.066032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195200
Printed all double excitations greater than 0.043555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5077 %
Double Excitation Contribution : 5.4923 %
||T1||/||T2|| : 4.1482
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 | | -0.236829 |
| 6 1 | 1 2 | 17 | | 0.908753 |
| 6 1 | 2 2 | 18 | | -0.235963 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.051272 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.047694 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.060715 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.092536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194430
Printed all double excitations greater than 0.046871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4219 %
Double Excitation Contribution : 5.5781 %
||T1||/||T2|| : 4.1143
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 | | 0.226523 |
| 6 1 | 2 2 | 18 | | 0.917225 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 12 11 1 1 | 84 41 | 4684 | -0.063069 |
| 6 4 2 3 | 9 6 1 1 | 65 63 | 7195 | -0.065369 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.058544 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.095113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047236
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= 0.623643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547065 14.886386
2 0.623679 16.971175
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -105.689773347588570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3605 %
Double Excitation Contribution : 4.6395 %
||T1||/||T2|| : 4.5337
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 | | 0.943018 |
| 6 1 | 1 2 | 17 | | 0.235396 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.043668 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.044240 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.057701 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045999 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.079331 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.064830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195305
Printed all double excitations greater than 0.043079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6500 %
Double Excitation Contribution : 5.3500 %
||T1||/||T2|| : 4.2061
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 | | -0.236989 |
| 6 1 | 1 2 | 17 | | 0.909448 |
| 6 1 | 2 2 | 18 | | -0.236102 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.050847 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.047275 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.059014 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.090138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194576
Printed all double excitations greater than 0.046260
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547049 14.885955
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -105.766403771722835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3807 %
Double Excitation Contribution : 4.6193 %
||T1||/||T2|| : 4.5440
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 | | 0.943119 |
| 6 1 | 1 2 | 17 | | 0.235423 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.043589 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.044158 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.057535 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.045889 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.078992 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.064602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042985
*******************************************************************************
--------------------------
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= 0.921641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5398436782 14.6898937398
2 0.5973960321 16.2559729544
3 0.9186290969 24.9971693031
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -105.773608884606219
@@ 6 2 -105.716056530690707
@@ 6 3 -105.394823465835259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8385 %
Double Excitation Contribution (+/-): 0.1988 % / 0.9627 %
||T1||/||T2|| : 9.2248
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 | | 0.908549 |
| 6 1 | 1 2 | 17 | | 0.374798 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.040549 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.028422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4571 %
Double Excitation Contribution (+/-): 0.3201 % / 1.2228 %
||T1||/||T2|| : 7.9882
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 | | -0.386191 |
| 6 1 | 1 2 | 17 | | 0.851218 |
| 6 1 | 2 2 | 18 | | -0.317775 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.026482 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.029645 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.033923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1753 %
Double Excitation Contribution (+/-): 0.3472 % / 1.4775 %
||T1||/||T2|| : 7.3352
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 | | 0.321891 |
| 6 1 | 2 2 | 18 | | 0.910774 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.032927 |
| 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.030679 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.045746 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.029017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.027016
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= 0.918629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539837 14.689723
2 0.597389 16.255776
3 0.918624 24.997019
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -105.394829002561551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8385 %
Double Excitation Contribution (+/-): 0.1988 % / 0.9627 %
||T1||/||T2|| : 9.2248
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 | | 0.908546 |
| 6 1 | 1 2 | 17 | | 0.374806 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.040549 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.028422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4571 %
Double Excitation Contribution (+/-): 0.3201 % / 1.2228 %
||T1||/||T2|| : 7.9882
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 | | -0.386186 |
| 6 1 | 1 2 | 17 | | 0.851224 |
| 6 1 | 2 2 | 18 | | -0.317766 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.026482 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.029646 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.033923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1754 %
Double Excitation Contribution (+/-): 0.3472 % / 1.4775 %
||T1||/||T2|| : 7.3352
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 | | 0.321875 |
| 6 1 | 2 2 | 18 | | 0.910779 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.032927 |
| 6 1 1 1 | 7 24 2 1 | 23 24 | (-) 11247 | 0.030679 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.045745 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.029016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.027016
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= 0.597389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539667 14.685077
2 0.597408 16.256292
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -105.716044790381858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8642 %
Double Excitation Contribution (+/-): 0.1940 % / 0.9418 %
||T1||/||T2|| : 9.3296
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 | | 0.908319 |
| 6 1 | 1 2 | 17 | | 0.375656 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.039667 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.027868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4946 %
Double Excitation Contribution (+/-): 0.3126 % / 1.1928 %
||T1||/||T2|| : 8.0888
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 | | -0.385938 |
| 6 1 | 1 2 | 17 | | 0.851571 |
| 6 1 | 2 2 | 18 | | -0.317720 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | -0.026152 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | -0.028901 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | 0.033046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024539
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539641 14.684378
Converged root to diff. 0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -105.773811568681509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8677 %
Double Excitation Contribution (+/-): 0.1933 % / 0.9390 %
||T1||/||T2|| : 9.3443
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 | | 0.908334 |
| 6 1 | 1 2 | 17 | | 0.375678 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.039560 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.027802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021282
*******************************************************************************
--------------------------
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= 0.956854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5471607603 14.8890016727
2 0.6236447334 16.9702364512
3 0.9539486006 25.9582618881
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.766291802486990
@@ 7 2 -105.689807829365918
@@ 7 3 -105.359503962148708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2574 %
Double Excitation Contribution : 4.7426 %
||T1||/||T2|| : 4.4817
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 | | 0.942501 |
| 7 1 | 1 2 | 17 | | 0.235247 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.044636 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.058580 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.044044 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.046524 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.081079 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.066032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195200
Printed all double excitations greater than 0.043555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5077 %
Double Excitation Contribution : 5.4923 %
||T1||/||T2|| : 4.1482
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 | | -0.236828 |
| 7 1 | 1 2 | 17 | | 0.908753 |
| 7 1 | 2 2 | 18 | | -0.235961 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.047694 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.051272 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.060715 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.092536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194430
Printed all double excitations greater than 0.046872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4219 %
Double Excitation Contribution : 5.5781 %
||T1||/||T2|| : 4.1143
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 | | 0.226528 |
| 7 1 | 2 2 | 18 | | 0.917224 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.065369 |
| 1 1 5 3 | 27 14 1 1 | 115 52 | 5980 | -0.063069 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.058544 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.095114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047236
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= 0.953949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547159 14.888944
2 0.623643 16.970177
3 0.953949 25.958270
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -105.359503662645594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2574 %
Double Excitation Contribution : 4.7426 %
||T1||/||T2|| : 4.4817
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 | | 0.942501 |
| 7 1 | 1 2 | 17 | | 0.235247 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.044636 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.058580 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.044044 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.046524 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.081079 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.066032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195200
Printed all double excitations greater than 0.043555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5077 %
Double Excitation Contribution : 5.4923 %
||T1||/||T2|| : 4.1482
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 | | -0.236829 |
| 7 1 | 1 2 | 17 | | 0.908753 |
| 7 1 | 2 2 | 18 | | -0.235963 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.047694 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.051272 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.060715 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.092536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194430
Printed all double excitations greater than 0.046871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4219 %
Double Excitation Contribution : 5.5781 %
||T1||/||T2|| : 4.1143
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 | | 0.226523 |
| 7 1 | 2 2 | 18 | | 0.917225 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 9 25 1 1 | 65 63 | 7195 | -0.065369 |
| 1 1 5 3 | 27 14 1 1 | 115 52 | 5980 | -0.063069 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.058544 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.095113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047236
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= 0.623643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547065 14.886386
2 0.623679 16.971175
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -105.689773347587845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3605 %
Double Excitation Contribution : 4.6395 %
||T1||/||T2|| : 4.5337
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 | | 0.943018 |
| 7 1 | 1 2 | 17 | | 0.235396 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.044240 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.057701 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.043668 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045999 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.079331 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.064830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195305
Printed all double excitations greater than 0.043079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6500 %
Double Excitation Contribution : 5.3500 %
||T1||/||T2|| : 4.2061
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 | | -0.236989 |
| 7 1 | 1 2 | 17 | | 0.909448 |
| 7 1 | 2 2 | 18 | | -0.236102 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.047275 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.050847 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.059014 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.090138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194576
Printed all double excitations greater than 0.046260
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547049 14.885955
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -105.766403771727525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3807 %
Double Excitation Contribution : 4.6193 %
||T1||/||T2|| : 4.5440
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 | | 0.943119 |
| 7 1 | 1 2 | 17 | | 0.235423 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.044158 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.057535 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.043589 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.045889 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.078992 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.064602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042985
*******************************************************************************
--------------------------
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= 0.921641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5398436782 14.6898937398
2 0.5973960321 16.2559729544
3 0.9186290969 24.9971693032
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -105.773608884608578
@@ 7 2 -105.716056530693265
@@ 7 3 -105.394823465832090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8385 %
Double Excitation Contribution (+/-): 0.1988 % / 0.9627 %
||T1||/||T2|| : 9.2248
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 | | 0.908549 |
| 7 1 | 1 2 | 17 | | 0.374798 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.040549 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.028422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4571 %
Double Excitation Contribution (+/-): 0.3201 % / 1.2228 %
||T1||/||T2|| : 7.9882
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 | | -0.386191 |
| 7 1 | 1 2 | 17 | | 0.851218 |
| 7 1 | 2 2 | 18 | | -0.317775 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.026482 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.029645 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.033923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1753 %
Double Excitation Contribution (+/-): 0.3472 % / 1.4775 %
||T1||/||T2|| : 7.3352
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 | | 0.321891 |
| 7 1 | 2 2 | 18 | | 0.910774 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.032927 |
| 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.030679 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.045746 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.029017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.027016
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= 0.918629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539837 14.689723
2 0.597389 16.255776
3 0.918624 24.997019
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -105.394829002558481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8385 %
Double Excitation Contribution (+/-): 0.1988 % / 0.9627 %
||T1||/||T2|| : 9.2248
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 | | 0.908546 |
| 7 1 | 1 2 | 17 | | 0.374806 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.040549 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.028422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.021554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4571 %
Double Excitation Contribution (+/-): 0.3201 % / 1.2228 %
||T1||/||T2|| : 7.9882
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 | | -0.386186 |
| 7 1 | 1 2 | 17 | | 0.851224 |
| 7 1 | 2 2 | 18 | | -0.317766 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.026482 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.029646 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.033923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1754 %
Double Excitation Contribution (+/-): 0.3472 % / 1.4775 %
||T1||/||T2|| : 7.3352
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 | | 0.321875 |
| 7 1 | 2 2 | 18 | | 0.910779 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 7 6 2 2 | 35 21 | (-) 2335 | 0.032927 |
| 7 1 1 1 | 7 24 2 1 | 23 24 | (-) 15729 | 0.030679 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.045745 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.029016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198167
Printed all double excitations greater than 0.027016
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= 0.597389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539667 14.685077
2 0.597408 16.256292
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -105.716044790382398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8642 %
Double Excitation Contribution (+/-): 0.1940 % / 0.9418 %
||T1||/||T2|| : 9.3296
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 | | 0.908319 |
| 7 1 | 1 2 | 17 | | 0.375656 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.039667 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.027868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4946 %
Double Excitation Contribution (+/-): 0.3126 % / 1.1928 %
||T1||/||T2|| : 8.0888
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 | | -0.385938 |
| 7 1 | 1 2 | 17 | | 0.851571 |
| 7 1 | 2 2 | 18 | | -0.317720 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | -0.026152 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | -0.028901 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | 0.033046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024539
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539641 14.684378
Converged root to diff. 0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -105.773811568682177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8677 %
Double Excitation Contribution (+/-): 0.1933 % / 0.9390 %
||T1||/||T2|| : 9.3443
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 | | 0.908334 |
| 7 1 | 1 2 | 17 | | 0.375678 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.039560 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.027802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021282
*******************************************************************************
--------------------------
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= 0.996959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9491716429 25.8282742573
2 0.9913264922 26.9753660570
3 0.9944370391 27.0600083442
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.364280919827905
@@ 8 2 -105.322126070561140
@@ 8 3 -105.319015523647522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9471 %
Double Excitation Contribution : 5.0529 %
||T1||/||T2|| : 4.3348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.970034 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.045833 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.045833 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051849 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.050314 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.050314 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.063708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194882
Printed all double excitations greater than 0.044957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4859 %
Double Excitation Contribution : 5.5141 %
||T1||/||T2|| : 4.1395
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 | | 0.653086 |
| 6 3 | 2 1 | 34 | | -0.206190 |
| 7 2 | 1 1 | 17 | | 0.653086 |
| 7 2 | 2 1 | 18 | | -0.206190 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.049312 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.049312 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.050221 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.050221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194408
Printed all double excitations greater than 0.046964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5025 %
Double Excitation Contribution : 4.4975 %
||T1||/||T2|| : 4.6081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.654700 |
| 6 3 | 2 1 | 34 | | 0.216680 |
| 7 2 | 1 1 | 17 | | 0.654700 |
| 7 2 | 2 1 | 18 | | -0.216680 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.049634 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.043623 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.049634 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.043623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042415
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= 0.994437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949172 25.828275
2 0.991324 26.975306
3 0.994434 27.059927
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -105.319018500629284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9471 %
Double Excitation Contribution : 5.0529 %
||T1||/||T2|| : 4.3348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.970035 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.045833 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.045833 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051849 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.050314 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.050314 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.063708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194882
Printed all double excitations greater than 0.044957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4859 %
Double Excitation Contribution : 5.5141 %
||T1||/||T2|| : 4.1395
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 | | 0.653087 |
| 6 3 | 2 1 | 34 | | -0.206190 |
| 7 2 | 1 1 | 17 | | 0.653087 |
| 7 2 | 2 1 | 18 | | -0.206190 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.049313 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.049313 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.050221 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.050221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194408
Printed all double excitations greater than 0.046964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5025 %
Double Excitation Contribution : 4.4975 %
||T1||/||T2|| : 4.6081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.654700 |
| 6 3 | 2 1 | 34 | | 0.216680 |
| 7 2 | 1 1 | 17 | | 0.654700 |
| 7 2 | 2 1 | 18 | | -0.216680 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.049634 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.043623 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.049634 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.043623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042415
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= 0.991324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949172 25.828275
2 0.991322 26.975233
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -105.322130954012380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9471 %
Double Excitation Contribution : 5.0529 %
||T1||/||T2|| : 4.3348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.970036 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.045833 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.045833 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051849 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.050314 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.050314 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.063708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194882
Printed all double excitations greater than 0.044957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4859 %
Double Excitation Contribution : 5.5141 %
||T1||/||T2|| : 4.1395
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 | | 0.653087 |
| 6 3 | 2 1 | 34 | | -0.206191 |
| 7 2 | 1 1 | 17 | | 0.653087 |
| 7 2 | 2 1 | 18 | | -0.206191 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.049313 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.049313 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.050221 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.050221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194408
Printed all double excitations greater than 0.046964
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.949172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949182 25.828555
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -105.364270610312900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9655 %
Double Excitation Contribution : 5.0345 %
||T1||/||T2|| : 4.3431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.970134 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.045794 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.045794 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | -0.051761 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.050013 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.050013 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | -0.063559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194900
Printed all double excitations greater than 0.044876
*******************************************************************************
--------------------------
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= 0.994850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9309387856 25.3321329720
2 0.9838718752 26.7725156106
3 0.9915769141 26.9821803828
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -105.382513777131706
@@ 8 2 -105.329580687528633
@@ 8 3 -105.321875648687353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7701 %
Double Excitation Contribution (+/-): 0.1805 % / 1.0495 %
||T1||/||T2|| : 8.9613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.930210 |
| 6 3 | 1 1 | 33 | | -0.210913 |
| 7 2 | 1 1 | 17 | | -0.210913 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.022202 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.022202 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.031103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5037 %
Double Excitation Contribution (+/-): 0.3651 % / 1.1312 %
||T1||/||T2|| : 8.1137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.331649 |
| 6 3 | 1 1 | 33 | | 0.618344 |
| 6 3 | 2 1 | 34 | | -0.227981 |
| 7 2 | 1 1 | 17 | | 0.618344 |
| 7 2 | 2 1 | 18 | | -0.227981 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 26 6 1 2 | 26 14 | (-) 1521 | 0.005151 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.005670 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.007788 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.007788 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.007188 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.005670 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010041 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.006489 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007068 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005351 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.008770 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007842 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006016 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.015437 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.005128 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.005646 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.007157 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.007658 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.010539 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.005770 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.007868 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.007931 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.014356 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.010997 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005196 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006448 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005694 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.006527 |
| 6 7 1 5 | 14 3 1 1 | 14 68 | (-) 11785 | 0.005462 |
| 5 7 2 5 | 14 2 1 1 | 46 67 | (-) 11734 | -0.005450 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005351 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.007868 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.007931 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.015437 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | -0.005128 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005646 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.007157 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.007658 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.008770 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007842 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.010539 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.005770 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006016 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006448 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005694 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.010997 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.005196 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.014356 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.006527 |
| 7 6 1 5 | 14 3 1 1 | 14 68 | (-) 18508 | 0.005462 |
| 5 6 3 5 | 6 2 1 1 | 46 67 | (-) 18457 | -0.005450 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005075 |
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.005149 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006957 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004917 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013724 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.009954 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006606 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.018828 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.023311 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007717 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010467 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.010181 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.013117 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007922 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009119 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.020310 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.009889 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.013992 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.005639 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.008056 |
| 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.004960 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.007510 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015585 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.011526 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005075 |
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.005149 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007068 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.006606 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015585 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.011526 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006957 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.018828 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.023311 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007717 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010467 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.010181 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.013117 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007922 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009119 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004917 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.020310 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.009889 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.013992 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.005639 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.008056 |
| 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.004960 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.007510 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010041 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013724 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.006489 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.009954 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.011885 |
| 7 5 2 5 | 16 13 1 1 | 32 97 | (-) 25064 | -0.006361 |
| 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | -0.006966 |
| 7 5 2 5 | 14 14 1 1 | 30 98 | (-) 25118 | 0.005181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.004893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0865 %
Double Excitation Contribution (+/-): 0.4435 % / 1.4700 %
||T1||/||T2|| : 7.1596
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 | | -0.662206 |
| 6 3 | 2 1 | 34 | | 0.223139 |
| 7 2 | 1 1 | 17 | | 0.662206 |
| 7 2 | 2 1 | 18 | | -0.223139 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.027790 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.027790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198077
Printed all double excitations greater than 0.027666
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= 0.991577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.930935 25.332022
2 0.983864 26.772299
3 0.991569 26.981951
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -105.321884061308012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7701 %
Double Excitation Contribution (+/-): 0.1805 % / 1.0495 %
||T1||/||T2|| : 8.9614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.930200 |
| 6 3 | 1 1 | 33 | | -0.210930 |
| 7 2 | 1 1 | 17 | | -0.210930 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.022201 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.022201 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.031103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5037 %
Double Excitation Contribution (+/-): 0.3651 % / 1.1312 %
||T1||/||T2|| : 8.1137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.331676 |
| 6 3 | 1 1 | 33 | | 0.618338 |
| 6 3 | 2 1 | 34 | | -0.227978 |
| 7 2 | 1 1 | 17 | | 0.618338 |
| 7 2 | 2 1 | 18 | | -0.227978 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 26 6 1 2 | 26 14 | (-) 1521 | 0.005151 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.005671 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.007789 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.007789 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.007188 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.005671 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010041 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.006489 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007068 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005351 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.008770 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007842 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006017 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.015437 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.005128 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.005646 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.007157 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.007659 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.010539 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.005770 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.007868 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.007931 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.014356 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.010997 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005196 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006448 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005694 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.006528 |
| 6 7 1 5 | 14 3 1 1 | 14 68 | (-) 11785 | 0.005463 |
| 5 7 2 5 | 14 2 1 1 | 46 67 | (-) 11734 | -0.005451 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005351 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.007868 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.007931 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.015437 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | -0.005128 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005646 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.007157 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.007659 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.008770 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007842 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.010539 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.005770 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006017 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006448 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005694 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.010997 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.005196 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.014356 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.006528 |
| 7 6 1 5 | 14 3 1 1 | 14 68 | (-) 18508 | 0.005463 |
| 5 6 3 5 | 6 2 1 1 | 46 67 | (-) 18457 | -0.005451 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005075 |
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.005149 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006957 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004917 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013724 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.009954 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006606 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.018828 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.023311 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007717 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010467 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.010181 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.013117 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007922 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009119 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.020310 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.009889 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.013992 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.005639 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.008055 |
| 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.004960 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.007510 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015585 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.011526 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005075 |
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.005149 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007068 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.006606 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015585 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.011526 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006957 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.018828 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.023311 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007717 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010467 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.010181 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.013117 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007922 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009119 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004917 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.020310 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.009889 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.013992 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.005639 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.008055 |
| 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.004960 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.007510 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010041 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013724 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.006489 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.009954 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.011886 |
| 7 5 2 5 | 16 13 1 1 | 32 97 | (-) 25064 | -0.006361 |
| 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | -0.006966 |
| 7 5 2 5 | 14 14 1 1 | 30 98 | (-) 25118 | 0.005182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.004893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0865 %
Double Excitation Contribution (+/-): 0.4435 % / 1.4700 %
||T1||/||T2|| : 7.1596
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 | | -0.662206 |
| 6 3 | 2 1 | 34 | | 0.223139 |
| 7 2 | 1 1 | 17 | | 0.662206 |
| 7 2 | 2 1 | 18 | | -0.223139 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.027790 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.027790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198077
Printed all double excitations greater than 0.027666
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= 0.983864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.930926 25.331778
2 0.983871 26.772481
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -105.329581950033429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7701 %
Double Excitation Contribution (+/-): 0.1804 % / 1.0495 %
||T1||/||T2|| : 8.9614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.930203 |
| 6 3 | 1 1 | 33 | | -0.210926 |
| 7 2 | 1 1 | 17 | | -0.210926 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.022202 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.022202 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.031104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5050 %
Double Excitation Contribution (+/-): 0.3647 % / 1.1303 %
||T1||/||T2|| : 8.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.331671 |
| 6 3 | 1 1 | 33 | | 0.618348 |
| 6 3 | 2 1 | 34 | | -0.227969 |
| 7 2 | 1 1 | 17 | | 0.618348 |
| 7 2 | 2 1 | 18 | | -0.227969 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 26 6 1 2 | 26 14 | (-) 1521 | 0.005150 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.005669 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.007787 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.007787 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | (-) 4761 | -0.007181 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.005669 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010032 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.006486 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007065 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005349 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.008768 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.007841 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006016 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.015435 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | (-) 7734 | -0.005128 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.005644 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.007156 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.007656 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.010536 |
| 8 3 3 1 | 8 1 1 1 | 68 1 | (-) 6278 | 0.005769 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | 0.007866 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.007929 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.014343 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.010992 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.005196 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006446 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005693 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.006525 |
| 6 7 1 5 | 14 3 1 1 | 14 68 | (-) 11785 | 0.005462 |
| 5 7 2 5 | 14 2 1 1 | 46 67 | (-) 11734 | -0.005446 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005349 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | 0.007866 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.007929 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.015435 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | (-) 14457 | -0.005128 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.005644 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.007156 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.007656 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.008768 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.007841 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.010536 |
| 5 2 3 1 | 28 1 1 1 | 68 1 | (-) 13001 | 0.005769 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006016 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006446 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005693 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.010992 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.005196 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.014343 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.006525 |
| 7 6 1 5 | 14 3 1 1 | 14 68 | (-) 18508 | 0.005462 |
| 5 6 3 5 | 6 2 1 1 | 46 67 | (-) 18457 | -0.005446 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.005073 |
| 8 1 1 1 | 5 6 1 2 | 5 33 | (-) 21453 | -0.005148 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006955 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004917 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.013713 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.009950 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006604 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.018809 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.023292 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007709 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010459 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.010176 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.013111 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007919 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009117 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.020297 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.009883 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.013987 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (+) 21481 | -0.005638 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.008055 |
| 6 1 3 1 | 1 7 1 2 | 33 34 | (-) 21537 | 0.004959 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.007510 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015573 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.011522 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005073 |
| 8 2 1 2 | 5 11 1 1 | 5 65 | (-) 23245 | -0.005148 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007065 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.006604 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015573 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.011522 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006955 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.018809 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.023292 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007709 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010459 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.010176 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.013111 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007919 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009117 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004917 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.020297 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.009883 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.013987 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (+) 23273 | -0.005638 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.008055 |
| 6 2 3 2 | 1 12 1 1 | 33 66 | (-) 23329 | 0.004959 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.007510 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010032 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.013713 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.006486 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.009950 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.011881 |
| 7 5 2 5 | 16 13 1 1 | 32 97 | (-) 25064 | -0.006360 |
| 7 5 2 5 | 13 14 1 1 | 29 98 | (-) 25117 | -0.006962 |
| 7 5 2 5 | 14 14 1 1 | 30 98 | (-) 25118 | 0.005180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198499
Printed all double excitations greater than 0.004891
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.930926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.930933 25.331969
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -105.382519796589676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7754 %
Double Excitation Contribution (+/-): 0.1798 % / 1.0448 %
||T1||/||T2|| : 8.9812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.930212 |
| 6 3 | 1 1 | 33 | | -0.210958 |
| 7 2 | 1 1 | 17 | | -0.210958 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.022170 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.022170 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | 0.031000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022132
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.9626990870
Total MP2 energy: -106.2945992076
Total CC2 energy: -106.2955948072
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5881736 | 16.00502 | 129089.189 | 96.91 |
| ^1Ag | 2 | 0.6092038 | 16.57728 | 133704.773 | 96.15 |
| ^1Ag | 3 | 0.7100636 | 19.32181 | 155840.946 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5226298 | 14.22148 | 114703.989 | 99.38 |
| ^3Ag | 2 | 0.5935807 | 16.15215 | 130275.894 | 98.65 |
| ^3Ag | 3 | 0.6975056 | 18.98009 | 153084.778 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5868007 | 15.96766 | 128787.862 | 95.93 |
| ^1B3u | 2 | 0.6139008 | 16.70509 | 134735.656 | 96.87 |
| ^1B3u | 3 | 0.9573421 | 26.05060 | 210112.297 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5422456 | 14.75525 | 119009.153 | 99.29 |
| ^3B3u | 2 | 0.5902823 | 16.06240 | 129551.998 | 98.76 |
| ^3B3u | 3 | 0.8912518 | 24.25219 | 195607.156 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5868007 | 15.96766 | 128787.862 | 95.93 |
| ^1B2u | 2 | 0.6139008 | 16.70509 | 134735.656 | 96.87 |
| ^1B2u | 3 | 0.9573421 | 26.05060 | 210112.297 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5422456 | 14.75525 | 119009.153 | 99.29 |
| ^3B2u | 2 | 0.5902823 | 16.06240 | 129551.998 | 98.76 |
| ^3B2u | 3 | 0.8912518 | 24.25219 | 195607.156 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9675049 | 26.32715 | 212342.781 | 96.39 |
| ^1B1g | 2 | 0.9733364 | 26.48583 | 213622.645 | 96.37 |
| ^1B1g | 3 | 0.9879898 | 26.88457 | 216838.685 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9557372 | 26.00693 | 209760.071 | 98.85 |
| ^3B1g | 2 | 0.9742987 | 26.51202 | 213833.844 | 98.65 |
| ^3B1g | 3 | 0.9816516 | 26.71210 | 215447.624 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5577194 | 15.17632 | 122405.250 | 96.70 |
| ^1B1u | 2 | 0.6049027 | 16.46024 | 132760.800 | 95.65 |
| ^1B1u | 3 | 0.6798334 | 18.49921 | 149206.183 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5136597 | 13.97739 | 112735.270 | 99.41 |
| ^3B1u | 2 | 0.6005010 | 16.34046 | 131794.727 | 98.70 |
| ^3B1u | 3 | 0.6699867 | 18.23127 | 147045.089 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5483695 | 14.92189 | 120353.200 | 96.90 |
| ^1B2g | 2 | 0.6239951 | 16.97977 | 136951.100 | 96.17 |
| ^1B2g | 3 | 0.9565163 | 26.02813 | 209931.065 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5408536 | 14.71737 | 118703.638 | 99.22 |
| ^3B2g | 2 | 0.5981263 | 16.27584 | 131273.549 | 98.88 |
| ^3B2g | 3 | 0.9215980 | 25.07796 | 202267.370 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5483695 | 14.92189 | 120353.200 | 96.90 |
| ^1B3g | 2 | 0.6239951 | 16.97977 | 136951.100 | 96.17 |
| ^1B3g | 3 | 0.9565163 | 26.02813 | 209931.065 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5408536 | 14.71737 | 118703.638 | 99.22 |
| ^3B3g | 2 | 0.5981263 | 16.27584 | 131273.549 | 98.88 |
| ^3B3g | 3 | 0.9215980 | 25.07796 | 202267.370 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9549366 | 25.98515 | 209584.362 | 97.33 |
| ^1Au | 2 | 0.9953819 | 27.08572 | 218461.067 | 96.57 |
| ^1Au | 3 | 0.9959533 | 27.10127 | 218586.491 | 96.77 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9351985 | 25.44805 | 205252.345 | 99.29 |
| ^3Au | 2 | 0.9862410 | 26.83698 | 216454.880 | 98.93 |
| ^3Au | 3 | 0.9966274 | 27.11961 | 218734.422 | 98.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.7074211813
2 ^1Ag -105.6863910322
3 ^1Ag -105.5855312051
1 ^3Ag -105.7729649755
2 ^3Ag -105.7020141520
3 ^3Ag -105.5980892293
1 ^1B3u -105.7087941253
2 ^1B3u -105.6816939822
3 ^1B3u -105.3382527339
1 ^3B3u -105.7533492008
2 ^3B3u -105.7053124642
3 ^3B3u -105.4043430201
1 ^1B2u -105.7087941253
2 ^1B2u -105.6816939821
3 ^1B2u -105.3382527338
1 ^3B2u -105.7533492008
2 ^3B2u -105.7053124641
3 ^3B2u -105.4043430201
1 ^1B1g -105.3280898990
2 ^1B1g -105.3222584088
3 ^1B1g -105.3076050519
1 ^3B1g -105.3398575927
2 ^3B1g -105.3212961162
3 ^3B1g -105.3139431936
1 ^1B1u -105.7378754456
2 ^1B1u -105.6906920889
3 ^1B1u -105.6157614091
1 ^3B1u -105.7819351173
2 ^3B1u -105.6950938398
3 ^3B1u -105.6256080765
1 ^1B2g -105.7472252764
2 ^1B2g -105.6715996744
3 ^1B2g -105.3390784866
1 ^3B2g -105.7547412325
2 ^3B2g -105.6974685030
3 ^3B2g -105.3739968483
1 ^1B3g -105.7472252764
2 ^1B3g -105.6715996745
3 ^1B3g -105.3390784866
1 ^3B3g -105.7547412325
2 ^3B3g -105.6974685029
3 ^3B3g -105.3739968483
1 ^1Au -105.3406581818
2 ^1Au -105.3002129355
3 ^1Au -105.2996414618
1 ^3Au -105.3603963034
2 ^3Au -105.3093537980
3 ^3Au -105.2989674419
Total SCF energy: -105.9626990870
Total RSTAR energy: -106.2955948072
Total CCSD energy: -106.3044438099
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5896854 | 16.04616 | 129420.986 | 96.38 |
| ^1Ag | 2 | 0.6118507 | 16.64931 | 134285.715 | 95.75 |
| ^1Ag | 3 | 0.7139390 | 19.42727 | 156691.496 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5222378 | 14.21081 | 114617.943 | 99.30 |
| ^3Ag | 2 | 0.5966889 | 16.23673 | 130958.065 | 98.61 |
| ^3Ag | 3 | 0.7001052 | 19.05083 | 153655.330 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5874132 | 15.98433 | 128922.301 | 95.48 |
| ^1B3u | 2 | 0.6141975 | 16.71317 | 134800.778 | 96.23 |
| ^1B3u | 3 | 0.9554517 | 25.99916 | 209697.405 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5409076 | 14.71884 | 118715.485 | 99.15 |
| ^3B3u | 2 | 0.5911929 | 16.08718 | 129751.847 | 98.68 |
| ^3B3u | 3 | 0.8898574 | 24.21425 | 195301.132 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5874132 | 15.98433 | 128922.301 | 95.48 |
| ^1B2u | 2 | 0.6141975 | 16.71317 | 134800.778 | 96.23 |
| ^1B2u | 3 | 0.9554517 | 25.99916 | 209697.405 | 95.74 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5409076 | 14.71884 | 118715.485 | 99.15 |
| ^3B2u | 2 | 0.5911929 | 16.08718 | 129751.847 | 98.68 |
| ^3B2u | 3 | 0.8898574 | 24.21425 | 195301.132 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9675932 | 26.32955 | 212362.162 | 95.94 |
| ^1B1g | 2 | 0.9731965 | 26.48202 | 213591.931 | 95.83 |
| ^1B1g | 3 | 0.9826058 | 26.73806 | 215657.034 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9544205 | 25.97110 | 209471.096 | 98.76 |
| ^3B1g | 2 | 0.9742093 | 26.50958 | 213814.216 | 98.58 |
| ^3B1g | 3 | 0.9775180 | 26.59962 | 214540.400 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5569621 | 15.15571 | 122239.048 | 95.83 |
| ^1B1u | 2 | 0.6083509 | 16.55407 | 133517.580 | 95.34 |
| ^1B1u | 3 | 0.6818391 | 18.55378 | 149646.378 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5131215 | 13.96275 | 112617.143 | 99.31 |
| ^3B1u | 2 | 0.6030225 | 16.40908 | 132348.151 | 98.68 |
| ^3B1u | 3 | 0.6721293 | 18.28957 | 147515.323 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5471843 | 14.88964 | 120093.079 | 96.17 |
| ^1B2g | 2 | 0.6256420 | 17.02459 | 137312.552 | 95.76 |
| ^1B2g | 3 | 0.9568540 | 26.03732 | 210005.187 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5391900 | 14.67211 | 118338.523 | 99.07 |
| ^3B2g | 2 | 0.5987712 | 16.29339 | 131415.078 | 98.81 |
| ^3B2g | 3 | 0.9216408 | 25.07912 | 202276.769 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5471843 | 14.88964 | 120093.079 | 96.17 |
| ^1B3g | 2 | 0.6256420 | 17.02459 | 137312.552 | 95.76 |
| ^1B3g | 3 | 0.9568540 | 26.03732 | 210005.187 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5391900 | 14.67211 | 118338.523 | 99.07 |
| ^3B3g | 2 | 0.5987712 | 16.29339 | 131415.078 | 98.81 |
| ^3B3g | 3 | 0.9216408 | 25.07912 | 202276.769 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9499122 | 25.84843 | 208481.636 | 96.05 |
| ^1Au | 2 | 0.9943097 | 27.05654 | 218225.748 | 95.80 |
| ^1Au | 3 | 0.9969594 | 27.12865 | 218807.293 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9310281 | 25.33456 | 204337.048 | 99.04 |
| ^3Au | 2 | 0.9856820 | 26.82177 | 216332.195 | 98.87 |
| ^3Au | 3 | 0.9948497 | 27.07124 | 218344.262 | 98.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.7147584015
2 ^1Ag -105.6925930663
3 ^1Ag -105.5905048182
1 ^3Ag -105.7822060288
2 ^3Ag -105.7077549565
3 ^3Ag -105.6043386060
1 ^1B3u -105.7170305805
2 ^1B3u -105.6902462689
3 ^1B3u -105.3489921227
1 ^3B3u -105.7635362549
2 ^3B3u -105.7132508915
3 ^3B3u -105.4145863689
1 ^1B2u -105.7170305804
2 ^1B2u -105.6902462688
3 ^1B2u -105.3489921226
1 ^3B2u -105.7635362549
2 ^3B2u -105.7132508915
3 ^3B2u -105.4145863688
1 ^1B1g -105.3368505967
2 ^1B1g -105.3312473569
3 ^1B1g -105.3218380531
1 ^3B1g -105.3500232640
2 ^3B1g -105.3302345497
3 ^3B1g -105.3269258133
1 ^1B1u -105.7474817211
2 ^1B1u -105.6960929493
3 ^1B1u -105.6226047381
1 ^3B1u -105.7913223442
2 ^3B1u -105.7014212603
3 ^3B1u -105.6323145353
1 ^1B2g -105.7572594763
2 ^1B2g -105.6788017832
3 ^1B2g -105.3475897652
1 ^3B2g -105.7652538199
2 ^3B2g -105.7056726511
3 ^3B2g -105.3828030295
1 ^1B3g -105.7572594763
2 ^1B3g -105.6788017832
3 ^1B3g -105.3475897652
1 ^3B3g -105.7652538199
2 ^3B3g -105.7056726511
3 ^3B3g -105.3828030295
1 ^1Au -105.3545315736
2 ^1Au -105.3101341342
3 ^1Au -105.3074844193
1 ^3Au -105.3734157077
2 ^3Au -105.3187617959
3 ^3Au -105.3095941441
Total SCF energy: -105.9626990870
Total RSTAR energy: -106.3044438099
Total CC3 energy: -106.3134525628
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5889348 | 16.02573 | 129256.250 | 95.58 |
| ^1Ag | 2 | 0.6086951 | 16.56344 | 133593.135 | 94.59 |
| ^1Ag | 3 | 0.7110516 | 19.34870 | 156057.781 | 94.01 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5226038 | 14.22077 | 114698.271 | 99.15 |
| ^3Ag | 2 | 0.5949173 | 16.18852 | 130569.259 | 98.20 |
| ^3Ag | 3 | 0.6980237 | 18.99419 | 153198.488 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5853800 | 15.92900 | 128476.058 | 94.30 |
| ^1B3u | 2 | 0.6135865 | 16.69654 | 134666.677 | 95.37 |
| ^1B3u | 3 | 0.9535606 | 25.94771 | 209282.369 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5414589 | 14.73384 | 118836.481 | 98.97 |
| ^3B3u | 2 | 0.5895623 | 16.04281 | 129393.963 | 98.31 |
| ^3B3u | 3 | 0.8888274 | 24.18622 | 195075.063 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5853800 | 15.92900 | 128476.058 | 94.30 |
| ^1B2u | 2 | 0.6135865 | 16.69654 | 134666.677 | 95.37 |
| ^1B2u | 3 | 0.9535606 | 25.94771 | 209282.369 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5414589 | 14.73384 | 118836.481 | 98.97 |
| ^3B2u | 2 | 0.5895623 | 16.04281 | 129393.963 | 98.31 |
| ^3B2u | 3 | 0.8888274 | 24.18622 | 195075.063 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9644732 | 26.24465 | 211677.408 | 94.64 |
| ^1B1g | 2 | 0.9698788 | 26.39175 | 212863.793 | 94.41 |
| ^1B1g | 3 | 0.9797947 | 26.66157 | 215040.078 | 93.79 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9523380 | 25.91443 | 209014.019 | 98.31 |
| ^3B1g | 2 | 0.9709080 | 26.41975 | 213089.668 | 98.04 |
| ^3B1g | 3 | 0.9753555 | 26.54077 | 214065.791 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5559015 | 15.12685 | 122006.275 | 94.96 |
| ^1B1u | 2 | 0.6060335 | 16.49101 | 133008.979 | 94.08 |
| ^1B1u | 3 | 0.6808132 | 18.52587 | 149421.229 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5136071 | 13.97596 | 112723.737 | 99.18 |
| ^3B1u | 2 | 0.6016744 | 16.37239 | 132052.255 | 98.29 |
| ^3B1u | 3 | 0.6713074 | 18.26720 | 147334.945 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5470488 | 14.88595 | 120063.331 | 95.38 |
| ^1B2g | 2 | 0.6236792 | 16.97117 | 136881.765 | 94.65 |
| ^1B2g | 3 | 0.9539489 | 25.95827 | 209367.581 | 94.42 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5396410 | 14.68438 | 118437.507 | 98.87 |
| ^3B2g | 2 | 0.5974078 | 16.25629 | 131115.849 | 98.49 |
| ^3B2g | 3 | 0.9186236 | 24.99702 | 201614.565 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5470488 | 14.88595 | 120063.331 | 95.38 |
| ^1B3g | 2 | 0.6236792 | 16.97117 | 136881.765 | 94.65 |
| ^1B3g | 3 | 0.9539489 | 25.95827 | 209367.581 | 94.42 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5396410 | 14.68438 | 118437.507 | 98.87 |
| ^3B3g | 2 | 0.5974078 | 16.25629 | 131115.849 | 98.49 |
| ^3B3g | 3 | 0.9186236 | 24.99702 | 201614.565 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9491820 | 25.82855 | 208321.357 | 94.97 |
| ^1Au | 2 | 0.9913216 | 26.97523 | 217569.943 | 94.49 |
| ^1Au | 3 | 0.9944341 | 27.05993 | 218253.047 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9309328 | 25.33197 | 204316.124 | 98.78 |
| ^3Au | 2 | 0.9838706 | 26.77248 | 215934.638 | 98.50 |
| ^3Au | 3 | 0.9915685 | 26.98195 | 217624.129 | 98.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -105.7245177491
2 ^1Ag -105.7047574455
3 ^1Ag -105.6024009857
1 ^3Ag -105.7908487843
2 ^3Ag -105.7185352406
3 ^3Ag -105.6154288853
1 ^1B3u -105.7280725643
2 ^1B3u -105.6998660288
3 ^1B3u -105.3598919175
1 ^3B3u -105.7719937099
2 ^3B3u -105.7238902825
3 ^3B3u -105.4246251691
1 ^1B2u -105.7280725644
2 ^1B2u -105.6998660288
3 ^1B2u -105.3598919175
1 ^3B2u -105.7719937099
2 ^3B2u -105.7238902825
3 ^3B2u -105.4246251691
1 ^1B1g -105.3489793188
2 ^1B1g -105.3435737494
3 ^1B1g -105.3336578647
1 ^3B1g -105.3611146095
2 ^3B1g -105.3425445853
3 ^3B1g -105.3380970431
1 ^1B1u -105.7575510663
2 ^1B1u -105.7074190593
3 ^1B1u -105.6326393422
1 ^3B1u -105.7998454226
2 ^3B1u -105.7117782120
3 ^3B1u -105.6421451513
1 ^1B2g -105.7664037717
2 ^1B2g -105.6897733476
3 ^1B2g -105.3595036627
1 ^3B2g -105.7738115687
2 ^3B2g -105.7160447904
3 ^3B2g -105.3948290026
1 ^1B3g -105.7664037717
2 ^1B3g -105.6897733476
3 ^1B3g -105.3595036626
1 ^3B3g -105.7738115687
2 ^3B3g -105.7160447904
3 ^3B3g -105.3948290026
1 ^1Au -105.3642706103
2 ^1Au -105.3221309540
3 ^1Au -105.3190185006
1 ^3Au -105.3825197966
2 ^3Au -105.3295819500
3 ^3Au -105.3218840613
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 31397.062 7884.244
Date and time (Linux) : Thu Jan 23 22:16:49 2020
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 43 minutes 21 seconds
Total wall time used in DALTON: 2 hours 11 minutes 25 seconds
Date and time (Linux) : Thu Jan 23 22:16:49 2020
Host name : nazare089.cluster
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