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BSE-PES/Data/diatomics/N2/QZ/n2_n2-26.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 25 09:22:54 2020
Host name : nazare021.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.30000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.253859 0.000000 1.000000 0.000000
IC 13.253859 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38130.71 MHz ( 1.271903 cm-1)
@ Nuclear repulsion energy : 18.846153846154 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 2.40 seconds
Total CPU time used in HERMIT: 2.59 seconds
Total wall time used in HERMIT: 0.66 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.676106 -1.258018 -0.521574
Huckel EHT eigenvalues for symmetry : 2
-0.603900
Huckel EHT eigenvalues for symmetry : 3
-0.603900
Huckel EHT eigenvalues for symmetry : 5
-15.676958 -0.844796 -0.300148
Huckel EHT eigenvalues for symmetry : 6
-0.413500
Huckel EHT eigenvalues for symmetry : 7
-0.413500
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 25 09:22:54 2020
Host name : nazare021.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.22 seconds
@ 1 -108.630109983 2.15D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013400
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.806463347 3.79D-01 -1.76D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008828
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.813165410 8.31D-02 -6.70D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011133
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.813783444 1.78D-02 -6.18D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010501
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.813815990 3.54D-03 -3.25D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010647
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.813817471 4.67D-04 -1.48D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010617
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.813817492 4.10D-05 -2.14D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010619
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.813817492 6.65D-06 -1.73D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010619
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.813817492 8.58D-07 -5.40D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.813817492189 8.58D-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 -15.76395073 -1.29351925 -0.60111808 0.27032379 0.40448572
0.77067783 1.12241915 1.25948545 1.62784985 2.46025560
2.88522450 2.93407384 2.98712341 3.25456898 4.16769461
6.52861672 6.66124724 7.07156767 7.10696218 8.78773679
8.81578131 8.88546283 9.29206765
2 B3u -0.51956150 0.37184974 0.94369274 1.36331990 2.50684845
2.52797968 3.14482095 3.39274197 6.81227556 6.92948207
8.63886975 8.71067571 9.13194438 9.53512393 10.90817637
25.88427574
3 B2u -0.51956150 0.37184974 0.94369274 1.36331990 2.50684845
2.52797968 3.14482095 3.39274197 6.81227556 6.92948207
8.63886975 8.71067571 9.13194438 9.53512393 10.90817637
25.88427574
4 B1g 0.77067783 2.46025560 2.93407384 6.66124724 7.07156767
8.78773679 8.88546283 10.51497653
5 B1u -15.76286722 -0.86140520 0.26624123 0.48400488 0.60670954
1.07163668 1.22121045 1.43954426 2.79166499 2.93779119
3.07169726 3.13799661 3.36564444 4.80531695 5.19146234
6.85382492 7.17899552 7.67710917 8.30362626 8.95452672
9.12008555 9.43007631
6 B2g 0.04014211 0.47589592 1.34804362 1.59746309 2.82255321
3.11794892 3.34129016 4.29684386 7.53003263 8.38890735
8.64410089 8.83799906 9.28729418 10.78353141 14.78243133
26.13380662
7 B3g 0.04014211 0.47589592 1.34804362 1.59746309 2.82255321
3.11794892 3.34129016 4.29684386 7.53003263 8.38890735
8.64410089 8.83799906 9.28729418 10.78353141 14.78243133
26.13380662
8 Au 1.07163668 3.07169726 3.36564444 7.17899552 8.30362626
9.12008555 9.43007631 11.24383447
E(LUMO) : 0.04014211 au (symmetry 7)
- E(HOMO) : -0.51956150 au (symmetry 2)
------------------------------------------
gap : 0.55970361 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.582 0.313
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.813817492189
@ Nuclear repulsion: 18.846153846154
@ Electronic energy: -127.659971338343
@ Final gradient norm: 0.000000857955
Date and time (Linux) : Sat Jan 25 09:22:55 2020
Host name : nazare021.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 25Jan20 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 0.7088 -0.0078 0.0034 0.0905 0.0095 0.0000 0.2140
2 N :s 0.0060 0.6352 0.2304 0.0903 0.0261 0.0000 1.2644
3 N :s 0.0012 0.0075 -0.0174 -0.7874 -0.1465 0.0000 -1.9217
4 N :s -0.0056 -0.0322 0.0267 -0.2283 -0.1043 -0.0000 1.4771
5 N :s -0.0029 -0.0844 0.1601 3.2077 0.2964 -0.0000 3.7293
6 N :pz -0.0096 -0.2103 0.6786 -0.1252 0.1987 0.0000 0.0089
7 N :pz 0.0054 0.0009 -0.0092 0.1185 -0.7976 0.0000 -0.4087
8 N :pz 0.0053 0.0304 -0.0280 -0.5553 3.5210 -0.0000 1.7682
9 N :pz 0.0023 0.0378 -0.0474 0.1487 -1.6587 0.0000 -0.7205
10 N :dxx -0.0006 0.0008 0.0012 -0.0305 -0.0046 0.0792 -0.0798
11 N :dyy -0.0006 0.0008 0.0012 -0.0305 -0.0046 -0.0792 -0.0798
12 N :dzz -0.0009 0.0036 -0.0021 -0.0293 -0.0025 -0.0000 -0.0357
13 N :dxx 0.0013 -0.0059 0.0011 -0.0491 0.0098 -0.3532 -0.0838
14 N :dyy 0.0013 -0.0059 0.0011 -0.0491 0.0098 0.3532 -0.0838
15 N :dzz 0.0029 0.0067 -0.0148 -0.0711 -0.0694 0.0000 -0.2757
16 N :dxx 0.0004 -0.0007 -0.0087 -0.5847 -0.1394 0.3469 -1.3434
17 N :dyy 0.0004 -0.0007 -0.0087 -0.5847 -0.1394 -0.3469 -1.3434
18 N :dzz 0.0004 0.0106 -0.0210 -0.5946 -0.0709 -0.0000 -0.9360
19 N :fxxz -0.0003 -0.0001 0.0001 0.0041 -0.0222 -0.0012 -0.0087
20 N :fyyz -0.0003 -0.0001 0.0001 0.0041 -0.0222 0.0012 -0.0087
21 N :fzzz -0.0002 -0.0011 0.0009 0.0038 -0.0181 0.0000 -0.0068
22 N :fxxz -0.0001 0.0001 -0.0015 0.0525 -0.3772 -0.0005 -0.1883
23 N :fyyz -0.0001 0.0001 -0.0015 0.0525 -0.3772 0.0005 -0.1883
24 N :fzzz -0.0003 -0.0033 0.0014 0.0608 -0.3831 0.0000 -0.1968
25 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0020 0.0335 -0.0254
26 N :g500 -0.0003 0.0009 -0.0001 -0.0183 -0.0040 0.0000 -0.0508
27 N :g500 -0.0005 0.0006 0.0003 -0.0175 -0.0051 0.0333 -0.0410
28 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0020 -0.0335 -0.0254
29 N :g500 -0.0005 0.0006 0.0003 -0.0175 -0.0051 -0.0333 -0.0410
Orbital 8 9 10 11 12 13
1 N :s -0.0994 -0.0529 0.0000 0.2182 0.0000 -0.3541
2 N :s -0.6281 -0.2825 0.0000 0.6762 0.0000 -0.7197
3 N :s 0.7557 0.6128 -0.0000 -2.7935 0.0000 4.4706
4 N :s -1.4633 -2.1906 0.0000 3.7799 -0.0000 -7.5336
5 N :s -0.7428 0.2413 0.0000 2.1642 0.0000 -2.1954
6 N :pz -0.4446 0.4721 -0.0000 -0.2890 -0.0000 -0.0523
7 N :pz -1.4440 2.2732 -0.0000 -0.5034 -0.0000 -0.2332
8 N :pz 6.4329 -8.6756 0.0000 2.6948 0.0000 1.4274
9 N :pz -1.3219 0.2861 -0.0000 -0.5989 -0.0000 -0.3321
10 N :dxx 0.0040 -0.0172 -0.0593 -0.1244 -0.1809 0.1214
11 N :dyy 0.0040 -0.0172 0.0593 -0.1244 0.1809 0.1214
12 N :dzz 0.0738 0.0845 0.0000 -0.0076 0.0000 0.1811
13 N :dxx 0.1547 0.2077 0.3768 0.1925 1.2530 0.5408
14 N :dyy 0.1547 0.2077 -0.3768 0.1925 -1.2530 0.5408
15 N :dzz -0.1649 -0.2380 -0.0000 -1.0565 -0.0000 -0.0659
16 N :dxx 0.1306 -0.1061 -0.1325 -1.1041 -0.2637 0.9951
17 N :dyy 0.1306 -0.1061 0.1325 -1.1041 0.2637 0.9951
18 N :dzz 0.9098 0.8626 -0.0000 -0.3995 0.0000 1.5171
19 N :fxxz -0.0399 0.0508 0.0299 -0.0180 -0.0101 -0.0168
20 N :fyyz -0.0399 0.0508 -0.0299 -0.0180 0.0101 -0.0168
21 N :fzzz -0.0297 0.0529 -0.0000 0.0019 -0.0000 -0.0065
22 N :fxxz -0.6657 1.0321 -0.3101 -0.3198 0.0915 -0.1429
23 N :fyyz -0.6657 1.0321 0.3101 -0.3198 -0.0915 -0.1429
24 N :fzzz -0.7117 1.0388 -0.0000 -0.3082 -0.0000 -0.2235
25 N :g500 0.0005 -0.0075 -0.0277 -0.0467 -0.0874 0.0359
26 N :g500 0.0011 -0.0151 -0.0000 -0.0934 -0.0000 0.0719
27 N :g500 0.0159 0.0253 -0.0293 -0.0552 -0.0804 0.0943
28 N :g500 0.0005 -0.0075 0.0277 -0.0467 0.0874 0.0359
29 N :g500 0.0159 0.0253 0.0293 -0.0552 0.0804 0.0943
30 N :g500 0.0258 0.0278 0.0000 0.0108 0.0000 0.0640
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6187 -0.3245 -0.1527 -0.7841 -0.0000 0.2621 -0.7214
2 N :px -0.0040 0.8036 0.2451 -2.3147 0.0000 -0.1105 2.0856
3 N :px -0.0270 -3.4926 -1.1016 9.4612 0.0000 0.5611 -9.1465
4 N :px 0.0181 1.1697 0.1930 -0.7992 0.0000 -0.1461 0.8131
5 N :dxz -0.0047 0.0172 -0.1432 -0.0088 -0.0000 -0.2555 -0.0467
6 N :dxz -0.0102 -0.0609 0.6007 0.0552 0.0000 1.7654 0.3905
7 N :dxz -0.0303 0.0423 -0.7124 0.0660 -0.0000 -0.4894 -0.1237
8 N :fxxx 0.0004 0.0219 0.0051 -0.0569 0.0157 -0.0123 0.0767
9 N :fxyy 0.0004 0.0219 0.0051 -0.0569 -0.0470 -0.0123 0.0767
10 N :fxzz 0.0014 0.0192 0.0091 -0.0526 -0.0000 0.0067 0.0796
11 N :fxxx 0.0020 0.3776 0.1124 -1.0648 -0.1448 -0.0488 1.3369
12 N :fxyy 0.0020 0.3776 0.1124 -1.0648 0.4343 -0.0488 1.3369
13 N :fxzz 0.0071 0.3758 0.0965 -1.0768 -0.0000 -0.3259 1.2579
14 N :g500 -0.0004 0.0063 -0.0566 -0.0046 0.0021 -0.1182 -0.0248
15 N :g500 -0.0004 0.0063 -0.0566 -0.0046 -0.0064 -0.1182 -0.0248
16 N :g500 -0.0013 0.0078 -0.0580 -0.0055 -0.0000 -0.1274 -0.0203
Orbital 8 9 10 11
1 N :px 0.0225 -0.0000 -0.5611 -4.0546
2 N :px 0.2416 0.0000 -0.0123 0.5647
3 N :px -0.7704 0.0000 1.2435 5.2361
4 N :px -0.0033 0.0000 0.0604 0.8199
5 N :dxz 0.2033 0.0000 -0.3662 0.3079
6 N :dxz -1.5375 -0.0000 1.9505 -1.1883
7 N :dxz 0.5116 0.0000 -0.2195 0.0970
8 N :fxxx -0.0028 -0.0022 -0.0417 0.1610
9 N :fxyy -0.0028 0.0067 -0.0417 0.1610
10 N :fxzz 0.0438 -0.0000 0.1794 0.0126
11 N :fxxx 0.2380 -0.0098 -0.1243 -0.5286
12 N :fxyy 0.2380 0.0294 -0.1243 -0.5286
13 N :fxzz -0.2782 -0.0000 -0.2023 -0.4506
14 N :g500 0.0976 -0.1397 -0.0592 0.1187
15 N :g500 0.0976 0.4192 -0.0592 0.1187
16 N :g500 0.0713 0.0000 -0.3713 0.1236
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6187 -0.3245 -0.1527 -0.7841 -0.0000 0.2621 -0.7214
2 N :py -0.0040 0.8036 0.2451 -2.3147 0.0000 -0.1105 2.0856
3 N :py -0.0270 -3.4926 -1.1016 9.4612 0.0000 0.5611 -9.1465
4 N :py 0.0181 1.1697 0.1930 -0.7992 0.0000 -0.1461 0.8131
5 N :dyz -0.0047 0.0172 -0.1432 -0.0088 -0.0000 -0.2555 -0.0467
6 N :dyz -0.0102 -0.0609 0.6007 0.0552 0.0000 1.7654 0.3905
7 N :dyz -0.0303 0.0423 -0.7124 0.0660 -0.0000 -0.4894 -0.1237
8 N :fxxy 0.0004 0.0219 0.0051 -0.0569 -0.0470 -0.0123 0.0767
9 N :fyyy 0.0004 0.0219 0.0051 -0.0569 0.0157 -0.0123 0.0767
10 N :fyzz 0.0014 0.0192 0.0091 -0.0526 -0.0000 0.0067 0.0796
11 N :fxxy 0.0020 0.3776 0.1124 -1.0648 0.4343 -0.0488 1.3369
12 N :fyyy 0.0020 0.3776 0.1124 -1.0648 -0.1448 -0.0488 1.3369
13 N :fyzz 0.0071 0.3758 0.0965 -1.0768 -0.0000 -0.3259 1.2579
14 N :g500 -0.0004 0.0063 -0.0566 -0.0046 -0.0064 -0.1182 -0.0248
15 N :g500 -0.0004 0.0063 -0.0566 -0.0046 0.0021 -0.1182 -0.0248
16 N :g500 -0.0013 0.0078 -0.0580 -0.0055 -0.0000 -0.1274 -0.0203
Orbital 8 9 10 11
1 N :py 0.0225 -0.0000 -0.5611 -4.0546
2 N :py 0.2416 -0.0000 -0.0123 0.5647
3 N :py -0.7704 0.0000 1.2435 5.2361
4 N :py -0.0033 -0.0000 0.0604 0.8199
5 N :dyz 0.2033 0.0000 -0.3662 0.3079
6 N :dyz -1.5375 -0.0000 1.9505 -1.1883
7 N :dyz 0.5116 0.0000 -0.2195 0.0970
8 N :fxxy -0.0028 0.0067 -0.0417 0.1610
9 N :fyyy -0.0028 -0.0022 -0.0417 0.1610
10 N :fyzz 0.0438 0.0000 0.1794 0.0126
11 N :fxxy 0.2380 0.0294 -0.1243 -0.5286
12 N :fyyy 0.2380 -0.0098 -0.1243 -0.5286
13 N :fyzz -0.2782 -0.0000 -0.2023 -0.4506
14 N :g500 0.0976 0.4192 -0.0592 0.1187
15 N :g500 0.0976 -0.1397 -0.0592 0.1187
16 N :g500 0.0713 0.0000 -0.3713 0.1236
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1585 0.1186 -0.3618 -0.1391 0.0000 1.4200 2.0275
2 N :dxy -0.7063 -0.7535 2.5061 0.4424 -0.0000 -5.2728 -7.5165
3 N :dxy 0.6937 0.2650 -0.5274 -0.0123 0.0000 0.4297 0.5632
4 N :fxyz -0.0024 -0.0598 -0.0203 -0.0803 -0.0000 -0.6809 0.4731
5 N :fxyz -0.0009 0.6202 0.1829 0.1117 0.0000 0.2648 -0.2156
6 N :g500 0.0670 0.0553 -0.1747 -0.1224 0.2033 0.5342 0.7468
7 N :g500 0.0670 0.0553 -0.1747 -0.1224 -0.2033 0.5342 0.7468
8 N :g500 0.0666 0.0586 -0.1609 0.3729 0.0000 0.5306 0.8170
Orbital 8
1 N :dxy -2.2905
2 N :dxy 13.9096
3 N :dxy -0.7346
5 N :fxyz 0.0258
6 N :g500 -1.5426
7 N :g500 -1.5426
8 N :g500 -1.5531
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7088 -0.0026 0.0369 0.0808 0.0536 -0.0000 -0.1629
2 N :s 0.0055 0.6812 -0.1686 0.4499 -0.1233 0.0000 -0.8609
3 N :s 0.0014 0.0106 -0.0684 -0.7021 -1.0865 -0.0000 0.7434
4 N :s -0.0043 0.0177 -0.6232 -1.2617 -0.9190 0.0000 2.0076
5 N :s -0.0035 -0.0023 -2.7259 7.1104 14.8850 0.0000 -0.0840
6 N :pz -0.0093 0.2489 0.1835 -0.6311 0.4701 -0.0000 -0.7043
7 N :pz 0.0062 -0.0023 0.0237 -0.0547 -0.1059 -0.0000 0.1830
8 N :pz 0.0013 -0.0281 0.3420 0.3196 -0.2182 0.0000 -2.4723
9 N :pz 0.0023 -0.0215 2.5155 -1.3279 -5.4412 -0.0000 -1.5415
10 N :dxx -0.0006 0.0023 -0.0089 -0.0226 -0.0314 0.0810 0.0349
11 N :dyy -0.0006 0.0023 -0.0089 -0.0226 -0.0314 -0.0810 0.0349
12 N :dzz -0.0010 0.0017 -0.0254 -0.0344 0.0002 -0.0000 0.0954
13 N :dxx 0.0013 -0.0011 -0.0249 -0.0492 -0.0518 -0.3630 0.1053
14 N :dyy 0.0013 -0.0011 -0.0249 -0.0492 -0.0518 0.3630 0.1053
15 N :dzz 0.0033 -0.0073 0.0855 -0.0305 -0.1773 -0.0000 -0.2062
16 N :dxx 0.0005 0.0048 -0.0396 -0.6738 -1.1194 0.4876 0.5869
17 N :dyy 0.0005 0.0048 -0.0396 -0.6738 -1.1194 -0.4876 0.5869
18 N :dzz 0.0010 0.0021 -0.5347 -0.8973 -0.2570 -0.0000 2.2441
22 N :fxxz 0.0001 0.0015 0.0109 -0.0139 -0.0236 -0.0015 0.0713
23 N :fyyz 0.0001 0.0015 0.0109 -0.0139 -0.0236 0.0015 0.0713
24 N :fzzz 0.0000 0.0015 0.0751 0.0062 -0.1360 -0.0000 -0.1156
25 N :g500 -0.0001 0.0004 0.0000 -0.0069 -0.0129 0.0328 0.0049
26 N :g500 -0.0003 0.0008 0.0000 -0.0138 -0.0258 0.0000 0.0098
27 N :g500 -0.0004 0.0010 -0.0096 -0.0171 -0.0112 0.0340 0.0388
28 N :g500 -0.0001 0.0004 0.0000 -0.0069 -0.0129 -0.0328 0.0049
29 N :g500 -0.0004 0.0010 -0.0096 -0.0171 -0.0112 -0.0340 0.0388
30 N :g500 -0.0003 0.0006 -0.0153 -0.0125 0.0095 -0.0000 0.0525
Orbital 8 9 10 11 12
1 N :s -0.1782 0.0751 0.0218 0.0000 -0.3999
2 N :s -1.1339 0.3263 0.1052 0.0000 -0.9210
3 N :s 2.7222 1.8066 -1.5801 0.0000 6.2937
4 N :s -2.2229 -7.7260 -0.2136 -0.0000 -9.1619
5 N :s -16.1373 -7.3495 4.4364 -0.0000 -10.1034
6 N :pz 0.2777 -0.6901 -0.0234 -0.0000 0.1586
7 N :pz -0.0527 -2.5954 -4.1749 0.0000 -0.3729
8 N :pz 1.9010 14.9041 16.5915 -0.0000 2.7819
9 N :pz 4.6898 3.3188 -1.2599 0.0000 1.9897
10 N :dxx 0.0746 0.0122 -0.0178 -0.1517 0.1699
11 N :dyy 0.0746 0.0122 -0.0178 0.1517 0.1699
12 N :dzz 0.0126 -0.1375 -0.0201 0.0000 0.1637
13 N :dxx 0.1512 -0.0412 -0.0779 1.1492 0.4394
14 N :dyy 0.1512 -0.0412 -0.0779 -1.1492 0.4394
15 N :dzz 0.4045 0.9920 -0.1108 -0.0000 0.5469
16 N :dxx 2.1804 0.6143 -1.1002 -0.3766 2.2345
17 N :dyy 2.1804 0.6143 -1.1002 0.3766 2.2345
18 N :dzz 0.2972 -2.9299 -1.6945 0.0000 1.3466
19 N :fxxz 0.0005 -0.0444 -0.1069 -0.0021 -0.0178
20 N :fyyz 0.0005 -0.0444 -0.1069 0.0021 -0.0178
21 N :fzzz -0.0078 -0.0489 -0.0709 0.0000 -0.0165
22 N :fxxz -0.0661 -0.9612 -1.4709 0.0142 -0.2555
23 N :fyyz -0.0661 -0.9612 -1.4709 -0.0142 -0.2555
24 N :fzzz 0.1285 -0.4871 -2.0168 0.0000 -0.1668
25 N :g500 0.0303 0.0240 -0.0143 -0.0705 0.0598
26 N :g500 0.0607 0.0479 -0.0287 -0.0000 0.1197
27 N :g500 0.0317 -0.0306 -0.0084 -0.0776 0.1141
28 N :g500 0.0303 0.0240 -0.0143 0.0705 0.0598
29 N :g500 0.0317 -0.0306 -0.0084 0.0776 0.1141
30 N :g500 -0.0134 -0.1174 -0.0023 0.0000 0.0477
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6656 -0.4349 -0.5162 -0.5338 -0.0000 -0.4120 0.5942
2 N :px 0.0749 0.9126 -1.0094 -2.8355 -0.0000 1.1050 -2.6811
3 N :px -0.3532 -3.9440 4.0771 11.6325 0.0000 -4.7381 11.5918
4 N :px 0.3738 2.0858 -1.4330 -0.7481 -0.0000 1.1832 -0.6345
5 N :dxz 0.0002 -0.0154 0.1146 -0.0753 -0.0000 -0.1365 -0.0869
6 N :dxz 0.0169 0.0843 -0.5218 0.3759 0.0000 1.2863 0.8650
7 N :dxz 0.0065 -0.1178 1.5470 -1.3466 -0.0000 -1.4367 -1.4631
8 N :fxxx 0.0026 0.0232 -0.0281 -0.0608 0.0156 0.0505 -0.0739
9 N :fxyy 0.0026 0.0232 -0.0281 -0.0608 -0.0468 0.0505 -0.0739
10 N :fxzz 0.0015 0.0221 -0.0116 -0.0724 -0.0000 0.0111 -0.1134
11 N :fxxx 0.0392 0.4147 -0.4638 -1.2517 -0.1602 0.6871 -1.5557
12 N :fxyy 0.0392 0.4147 -0.4638 -1.2517 0.4805 0.6871 -1.5557
13 N :fxzz 0.0385 0.4399 -0.5965 -1.2005 -0.0000 1.1704 -1.0422
14 N :g500 -0.0006 -0.0059 0.0392 -0.0261 -0.0018 -0.0559 -0.0332
15 N :g500 -0.0006 -0.0059 0.0392 -0.0261 0.0055 -0.0559 -0.0332
16 N :g500 -0.0008 -0.0094 0.0551 -0.0332 -0.0000 -0.0979 -0.0592
Orbital 8 9 10
1 N :px 0.1550 -0.0000 -1.3718
2 N :px 0.5548 -0.0000 0.3889
3 N :px -2.6652 0.0000 0.7429
4 N :px -0.2817 -0.0000 -0.1337
5 N :dxz 0.0675 0.0000 0.9364
6 N :dxz 0.3304 -0.0000 -2.7135
7 N :dxz 1.4044 0.0000 1.2337
8 N :fxxx -0.0076 0.0143 0.0196
9 N :fxyy -0.0076 -0.0428 0.0196
10 N :fxzz 0.0706 0.0000 0.1446
11 N :fxxx 0.3324 0.0062 -0.0436
12 N :fxyy 0.3324 -0.0185 -0.0436
13 N :fxzz -0.7969 -0.0000 -0.6347
14 N :g500 0.0393 -0.1491 0.1195
15 N :g500 0.0393 0.4472 0.1195
16 N :g500 0.0306 0.0000 0.5117
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6656 -0.4349 -0.5162 -0.5338 -0.0000 -0.4120 0.5942
2 N :py 0.0749 0.9126 -1.0094 -2.8355 0.0000 1.1050 -2.6811
3 N :py -0.3532 -3.9440 4.0771 11.6325 0.0000 -4.7381 11.5918
4 N :py 0.3738 2.0858 -1.4330 -0.7481 -0.0000 1.1832 -0.6345
5 N :dyz 0.0002 -0.0154 0.1146 -0.0753 -0.0000 -0.1365 -0.0869
6 N :dyz 0.0169 0.0843 -0.5218 0.3759 0.0000 1.2863 0.8650
7 N :dyz 0.0065 -0.1178 1.5470 -1.3466 -0.0000 -1.4367 -1.4631
8 N :fxxy 0.0026 0.0232 -0.0281 -0.0608 -0.0468 0.0505 -0.0739
9 N :fyyy 0.0026 0.0232 -0.0281 -0.0608 0.0156 0.0505 -0.0739
10 N :fyzz 0.0015 0.0221 -0.0116 -0.0724 -0.0000 0.0111 -0.1134
11 N :fxxy 0.0392 0.4147 -0.4638 -1.2517 0.4805 0.6871 -1.5557
12 N :fyyy 0.0392 0.4147 -0.4638 -1.2517 -0.1602 0.6871 -1.5557
13 N :fyzz 0.0385 0.4399 -0.5965 -1.2005 -0.0000 1.1704 -1.0422
14 N :g500 -0.0006 -0.0059 0.0392 -0.0261 0.0055 -0.0559 -0.0332
15 N :g500 -0.0006 -0.0059 0.0392 -0.0261 -0.0018 -0.0559 -0.0332
16 N :g500 -0.0008 -0.0094 0.0551 -0.0332 -0.0000 -0.0979 -0.0592
Orbital 8 9 10
1 N :py 0.1550 0.0000 -1.3718
2 N :py 0.5548 -0.0000 0.3889
3 N :py -2.6652 0.0000 0.7429
4 N :py -0.2817 -0.0000 -0.1337
5 N :dyz 0.0675 0.0000 0.9364
6 N :dyz 0.3304 -0.0000 -2.7135
7 N :dyz 1.4044 0.0000 1.2337
8 N :fxxy -0.0076 -0.0428 0.0196
9 N :fyyy -0.0076 0.0143 0.0196
10 N :fyzz 0.0706 0.0000 0.1446
11 N :fxxy 0.3324 -0.0185 -0.0436
12 N :fyyy 0.3324 0.0062 -0.0436
13 N :fyzz -0.7969 -0.0000 -0.6347
14 N :g500 0.0393 0.4472 0.1195
15 N :g500 0.0393 -0.1491 0.1195
16 N :g500 0.0306 0.0000 0.5117
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1619 -0.3034 -0.0168 0.0000 -0.7217 0.5582 1.5158
2 N :dxy -0.7261 2.2984 0.0854 -0.0000 2.6386 -1.7765 -4.0206
3 N :dxy 0.9752 -0.7533 -0.3894 0.0000 -0.3428 0.3957 0.4397
4 N :fxyz 0.0023 -0.0043 -0.0859 -0.0000 0.2626 0.8096 -0.1636
5 N :fxyz -0.0030 0.0285 1.0078 0.0000 0.1143 -0.6280 0.2496
6 N :g500 0.0656 -0.1410 -0.0074 0.2049 -0.1905 0.1403 0.3900
7 N :g500 0.0656 -0.1410 -0.0074 -0.2049 -0.1905 0.1403 0.3900
8 N :g500 0.0681 -0.1552 0.0047 0.0000 -0.7341 0.3442 0.1332
Orbital 8
1 N :dxy -3.2179
2 N :dxy 17.3758
3 N :dxy -1.1894
5 N :fxyz -0.0772
6 N :g500 -1.8911
7 N :g500 -1.8911
8 N :g500 -1.7946
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.33 seconds
Date and time (Linux) : Sat Jan 25 09:22:55 2020
Host name : nazare021.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.3842832949881938
Iter. 1: Coupled cluster CC2 energy : -109.3829713024045844
Iter. 2: Coupled cluster CC2 energy : -109.4022422922452193
Iter. 3: Coupled cluster CC2 energy : -109.4073129634900141
Iter. 4: Coupled cluster CC2 energy : -109.4072457851924014
Iter. 5: Coupled cluster CC2 energy : -109.4072544183050155
Iter. 6: Coupled cluster CC2 energy : -109.4072654399139708
Iter. 7: Coupled cluster CC2 energy : -109.4072678836053143
Iter. 8: Coupled cluster CC2 energy : -109.4072683339219765
Iter. 9: Coupled cluster CC2 energy : -109.4072680320588091
Iter. 10: Coupled cluster CC2 energy : -109.4072680501710124
Iter. 11: Coupled cluster CC2 energy : -109.4072680060114209
Iter. 12: Coupled cluster CC2 energy : -109.4072680038902519
CC2 energy converged to within 0.10D-07 is -109.407268003890
Final 2-norm of the CC vector function: 5.54970716D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8138174922
Total MP2 energy: -109.3842832950
Total CC2 energy: -109.4072680039
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5494645483 14.9516909348
2 0.6541727226 17.8009452951
3 0.6603349534 17.9686281238
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.857803455542623
@@ 1 2 -108.753095281262205
@@ 1 3 -108.746933050507153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1770 %
Double Excitation Contribution : 6.8230 %
||T1||/||T2|| : 3.6955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.949997 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 144 58 | 39523 | -0.058924 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.115680 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.115680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193057
Printed all double excitations greater than 0.052242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1326 %
Double Excitation Contribution : 4.8674 %
||T1||/||T2|| : 4.4210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.684982 |
| 3 3 | 1 1 | 97 | | 0.684982 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.068725 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.076033 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.068725 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.076033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195072
Printed all double excitations greater than 0.044124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7717 %
Double Excitation Contribution : 6.2283 %
||T1||/||T2|| : 3.8802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.670698 |
| 2 2 | 1 1 | 82 | | 0.478093 |
| 3 3 | 1 1 | 97 | | 0.478093 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.053164 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.082401 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.075903 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.053164 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.075903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193672
Printed all double excitations greater than 0.049913
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5241795065 14.2636499469
2 0.6324975462 17.2111337405
3 0.6499451578 17.6859074044
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.883088497370139
@@ 1 2 -108.774770457728735
@@ 1 3 -108.757322846087263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6416 %
Double Excitation Contribution (+/-): 0.8624 % / 1.4960 %
||T1||/||T2|| : 6.4345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.966961 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.042982 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.042982 |
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.034907 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.056227 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.056227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197628
Printed all double excitations greater than 0.030714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4566 %
Double Excitation Contribution (+/-): 0.8275 % / 0.7159 %
||T1||/||T2|| : 7.9870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.636744 |
| 3 3 | 1 1 | 97 | | 0.636744 |
| 5 5 | 1 2 | 140 | | 0.325564 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.045036 |
| 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | -0.025578 |
| 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | -0.025578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4711 %
Double Excitation Contribution (+/-): 0.2847 % / 1.2442 %
||T1||/||T2|| : 8.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.696483 |
| 3 3 | 1 1 | 97 | | -0.696483 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.031534 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.057585 |
| 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | -0.031811 |
| 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | -0.031811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024730
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4658772531 12.6771649301
2 0.5791528842 15.7595516476
3 0.6276538784 17.0793308370
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.941390750741903
@@ 2 2 -108.828115119714866
@@ 2 3 -108.779614125455154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3075 %
Double Excitation Contribution : 13.6925 %
||T1||/||T2|| : 2.5106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.906535 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | -0.086389 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.106803 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.208917 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.169774 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.078398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.185804
Printed all double excitations greater than 0.074007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2686 %
Double Excitation Contribution : 3.7314 %
||T1||/||T2|| : 5.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.972065 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070150 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050479 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.046705 |
| 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.041810 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.043023 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.040445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5042 %
Double Excitation Contribution : 6.4958 %
||T1||/||T2|| : 3.7940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.943539 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.056017 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.064306 |
| 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | 0.062877 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.105332 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.103863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193395
Printed all double excitations greater than 0.050974
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3887531585 10.5785115578
2 0.5606558376 15.2562214062
3 0.6220711070 16.9274158973
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.018514845427916
@@ 2 2 -108.846612166301796
@@ 2 3 -108.785196896935062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1351 %
Double Excitation Contribution (+/-): 0.7317 % / 2.1332 %
||T1||/||T2|| : 5.8228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.967597 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.039684 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.058108 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.057362 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.075447 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.038810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8512 %
Double Excitation Contribution (+/-): 0.3649 % / 0.7839 %
||T1||/||T2|| : 9.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.960602 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4300 %
Double Excitation Contribution (+/-): 0.8066 % / 1.7634 %
||T1||/||T2|| : 6.1572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.956241 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.038775 |
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.040953 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.033230 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.052017 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.053036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032062
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4658772531 12.6771649301
2 0.5791528842 15.7595516476
3 0.6276538784 17.0793308370
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.941390750741903
@@ 3 2 -108.828115119714866
@@ 3 3 -108.779614125455254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3075 %
Double Excitation Contribution : 13.6925 %
||T1||/||T2|| : 2.5106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.906535 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | -0.086389 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.169774 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.078398 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.208917 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.106803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.185804
Printed all double excitations greater than 0.074007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2686 %
Double Excitation Contribution : 3.7314 %
||T1||/||T2|| : 5.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.972065 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050479 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070150 |
| 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.041810 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.046705 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.040445 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.043023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5042 %
Double Excitation Contribution : 6.4958 %
||T1||/||T2|| : 3.7940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.943539 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.064306 |
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.056017 |
| 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | 0.062877 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.103863 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.105332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193395
Printed all double excitations greater than 0.050974
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3887531585 10.5785115578
2 0.5606558376 15.2562214062
3 0.6220711070 16.9274158973
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.018514845427916
@@ 3 2 -108.846612166301810
@@ 3 3 -108.785196896935162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1351 %
Double Excitation Contribution (+/-): 0.7317 % / 2.1332 %
||T1||/||T2|| : 5.8228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.967597 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.039684 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.075447 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.038810 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.058108 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.057362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8512 %
Double Excitation Contribution (+/-): 0.3649 % / 0.7839 %
||T1||/||T2|| : 9.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.960602 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4300 %
Double Excitation Contribution (+/-): 0.8066 % / 1.7634 %
||T1||/||T2|| : 6.1572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.956241 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.038775 |
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.040953 |
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.033230 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.053036 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.052017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032062
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6541722732 17.8009330644
2 0.6602163214 17.9653999839
3 0.9616392748 26.1675357772
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.753095730732539
@@ 4 2 -108.747051682468111
@@ 4 3 -108.445628729120074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8806 %
Double Excitation Contribution : 6.1194 %
||T1||/||T2|| : 3.9168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.680457 |
| 3 2 | 1 1 | 25 | | 0.680464 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.073996 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.055055 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.062563 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.073997 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.062564 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.055055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193784
Printed all double excitations greater than 0.049475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4509 %
Double Excitation Contribution : 5.5491 %
||T1||/||T2|| : 4.1256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.682630 |
| 3 2 | 1 1 | 25 | | -0.682620 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.063342 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.047512 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.050425 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.063341 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.047510 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.063346 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.063346 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.050424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194372
Printed all double excitations greater than 0.047113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2218 %
Double Excitation Contribution : 6.7782 %
||T1||/||T2|| : 3.7085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.962859 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.083133 |
| 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | -0.063140 |
| 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | -0.063140 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.103564 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.103564 |
| 4 1 5 5 | 2 9 2 2 | 66 152 | 48168 | -0.065271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193103
Printed all double excitations greater than 0.052070
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6499451012 17.6859058653
2 0.6601859276 17.9645729246
3 0.9600467342 26.1242005428
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.757322902647630
@@ 4 2 -108.747082076338742
@@ 4 3 -108.447221269727407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4709 %
Double Excitation Contribution (+/-): 0.2847 % / 1.2444 %
||T1||/||T2|| : 8.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.696484 |
| 3 2 | 1 1 | 25 | | 0.696480 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.031675 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.025467 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.025930 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.031683 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.025933 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.025466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2359 %
Double Excitation Contribution (+/-): 0.2967 % / 1.4674 %
||T1||/||T2|| : 7.4624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.696186 |
| 3 2 | 1 1 | 25 | | 0.696194 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.038189 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.028371 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.038196 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.028368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8125 %
Double Excitation Contribution (+/-): 0.7003 % / 1.4872 %
||T1||/||T2|| : 6.6869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.984186 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.040419 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.040419 |
| 8 5 1 1 | 5 12 2 2 | 13 40 | (-) 40051 | 0.030691 |
| 4 5 5 1 | 5 11 2 2 | 69 39 | (-) 40035 | 0.030691 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.052026 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.052026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029580
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2833502854 7.7103534833
2 0.4232280431 11.5166208881
3 0.5506017606 14.9826360533
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.123917718444915
@@ 5 2 -108.984039960831367
@@ 5 3 -108.856666243328306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2571 %
Double Excitation Contribution : 2.7429 %
||T1||/||T2|| : 5.9547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.689411 |
| 7 3 | 1 1 | 101 | | 0.689411 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.033161 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.033161 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.038479 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.038479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6325 %
Double Excitation Contribution : 3.3675 %
||T1||/||T2|| : 5.3569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.316352 |
| 5 1 | 2 3 | 58 | | 0.343823 |
| 5 1 | 3 3 | 59 | | -0.200379 |
| 6 2 | 1 1 | 85 | | 0.587143 |
| 7 3 | 1 1 | 101 | | 0.587143 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.037411 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.037411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6126 %
Double Excitation Contribution : 6.3874 %
||T1||/||T2|| : 3.8283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.913201 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053332 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.051084 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.071593 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105502 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.193507
Printed all double excitations greater than 0.050546
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1758599617 4.7853929841
2 0.2186662476 5.9502112767
3 0.4915622721 13.3760898489
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.231408042223549
@@ 5 2 -109.188601756307776
@@ 5 3 -108.915705731800884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3927 %
Double Excitation Contribution (+/-): 0.2057 % / 0.4015 %
||T1||/||T2|| : 12.7933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.688627 |
| 7 3 | 1 1 | 101 | | 0.688627 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005614 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005737 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005073 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003178 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.005614 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005737 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005073 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003178 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.006068 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007910 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.010855 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.006129 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007222 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003400 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012896 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003310 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003400 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003310 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003727 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | -0.003140 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003344 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008499 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.010855 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.010847 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.006129 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007434 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007222 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004851 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012896 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.006068 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007910 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.007427 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005746 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003293 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003384 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003384 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003668 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008512 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003311 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005224 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008512 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005224 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003958 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003685 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004697 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003958 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006637 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004381 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006700 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003349 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004408 |
| 5 1 2 2 | 3 4 1 1 | 51 49 | (+) 33913 | -0.003449 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003694 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005291 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004099 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008499 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006239 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006699 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003472 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003994 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003961 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008499 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006239 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003668 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008512 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005224 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008512 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003311 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005224 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003685 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004697 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003958 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003958 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008499 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006239 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004381 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006700 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004408 |
| 7 1 1 3 | 3 4 3 1 | 35 57 | (+) 47577 | -0.003449 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003349 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006699 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003472 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003994 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003961 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006239 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006637 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003694 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.005291 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004099 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008499 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.008499 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.010847 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.007434 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004851 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.007427 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005746 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003727 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003293 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | 0.003140 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.003117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3543 %
Double Excitation Contribution (+/-): 0.1572 % / 0.4885 %
||T1||/||T2|| : 12.4045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692036 |
| 7 3 | 1 1 | 101 | | -0.692036 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005606 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.006027 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005087 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003266 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005606 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006027 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005087 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003266 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.006328 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008021 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009419 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012784 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.008206 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.005652 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003232 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.008839 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006679 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003337 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004347 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003875 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003670 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004104 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.013266 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003232 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003337 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004347 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003670 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004104 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.010243 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009419 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007387 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012784 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007383 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008206 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.005652 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.013266 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.006328 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008021 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.008839 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006679 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003875 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003696 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008429 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003480 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005206 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003831 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004649 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003563 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007438 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004375 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006989 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.003498 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.003263 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004398 |
| 5 1 2 2 | 3 4 1 1 | 51 49 | (+) 33913 | -0.003496 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004066 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003984 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005848 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.004476 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003230 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008191 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006118 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003287 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003696 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008429 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003480 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005206 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003831 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004649 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.003563 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003287 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.003263 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004375 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006989 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004398 |
| 7 1 1 3 | 3 4 3 1 | 35 57 | (+) 47577 | 0.003496 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004066 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003498 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003230 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006118 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007438 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003984 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005848 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.004476 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008191 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004626 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004078 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.004074 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004424 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.004163 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003229 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004626 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004078 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.010243 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007387 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007383 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.004074 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004424 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.004163 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1874 %
Double Excitation Contribution (+/-): 0.6193 % / 1.1934 %
||T1||/||T2|| : 7.3600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.858650 |
| 5 1 | 2 3 | 58 | | -0.405290 |
| 5 1 | 3 3 | 59 | | 0.267164 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.046502 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.046502 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.036152 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.036152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026927
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2501723854 6.8075368981
2 0.5633359750 15.3291516549
3 0.6988589868 19.0169203973
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.157095618480497
@@ 6 2 -108.843932028893221
@@ 6 3 -108.708409017129824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2313 %
Double Excitation Contribution : 5.7687 %
||T1||/||T2|| : 4.0416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.957083 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.070363 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.102463 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.124152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194146
Printed all double excitations greater than 0.048036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8876 %
Double Excitation Contribution : 3.1124 %
||T1||/||T2|| : 5.5794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.890542 |
| 5 2 | 2 1 | 50 | | -0.327460 |
| 5 2 | 3 1 | 51 | | 0.245217 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.040199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.035284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2942 %
Double Excitation Contribution : 4.7058 %
||T1||/||T2|| : 4.5001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.357241 |
| 5 2 | 2 1 | 50 | | 0.863896 |
| 5 2 | 3 1 | 51 | | -0.242854 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.072502 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.082428 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.046541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043386
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2132154640 5.8018879092
2 0.5254094154 14.2971174708
3 0.6802312687 18.5100344054
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.194052539933736
@@ 6 2 -108.881858588461071
@@ 6 3 -108.727036735145859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4507 %
Double Excitation Contribution (+/-): 0.4804 % / 1.0688 %
||T1||/||T2|| : 7.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.976579 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025789 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.050209 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.039043 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.038928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1974 %
Double Excitation Contribution (+/-): 0.2075 % / 0.5951 %
||T1||/||T2|| : 11.1175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.828665 |
| 5 2 | 2 1 | 50 | | -0.430406 |
| 5 2 | 3 1 | 51 | | 0.313901 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004834 |
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012427 |
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003995 |
| 5 2 1 1 | 28 8 1 3 | 28 38 | (-) 6318 | -0.003628 |
| 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.005013 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.008850 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.006466 |
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.005703 |
| 7 2 3 1 | 11 4 1 2 | 111 19 | (-) 3171 | -0.004361 |
| 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.005254 |
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007268 |
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007268 |
| 1 2 5 1 | 1 8 2 3 | 144 38 | (-) 6434 | 0.003964 |
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | 0.006311 |
| 1 2 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.003687 |
| 1 2 5 1 | 7 8 2 3 | 150 38 | (-) 6440 | 0.003714 |
| 1 2 5 1 | 17 9 1 3 | 133 39 | (-) 6593 | -0.003980 |
| 5 1 1 2 | 17 12 3 1 | 73 57 | (-) 9593 | 0.003760 |
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.006826 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.008181 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.009597 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.007170 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.008529 |
| 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.003938 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.005809 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.007826 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.008503 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.008332 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.004960 |
| 5 1 1 2 | 7 22 2 1 | 35 67 | (+) 11255 | 0.005023 |
| 5 1 1 2 | 7 22 2 1 | 35 67 | (-) 11255 | 0.006250 |
| 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.005450 |
| 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.005561 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.007218 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.005505 |
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.005209 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.009749 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.008208 |
| 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.007659 |
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.006242 |
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.008449 |
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.003604 |
| 7 1 3 2 | 13 11 1 1 | 113 56 | (-) 9463 | 0.005170 |
| 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.005406 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.014199 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | (+) 9506 | 0.004027 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.005056 |
| 1 1 5 2 | 24 22 1 1 | 140 67 | (+) 11360 | -0.003813 |
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.003674 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010283 |
| 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | -0.005607 |
| 6 1 1 1 | 14 22 1 2 | 14 49 | (-) 24526 | 0.003788 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.015794 |
| 6 1 1 1 | 5 18 1 3 | 5 72 | (-) 27139 | -0.005889 |
| 6 1 1 1 | 6 18 1 3 | 6 72 | (-) 27140 | 0.006205 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.011769 |
| 6 1 1 1 | 4 18 2 3 | 20 72 | (-) 27154 | -0.004219 |
| 6 1 1 1 | 5 18 2 3 | 21 72 | (-) 27155 | 0.004685 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | -0.005902 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.003727 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | 0.007678 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | -0.003823 |
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | -0.006959 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | -0.003727 |
| 6 1 1 1 | 7 19 3 3 | 39 73 | (+) 27287 | 0.004205 |
| 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | 0.005685 |
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | -0.007057 |
| 6 1 1 1 | 13 21 1 3 | 13 75 | (-) 27489 | -0.004200 |
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.003589 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.008634 |
| 5 1 2 1 | 16 17 1 3 | 64 71 | (+) 27084 | -0.004674 |
| 5 1 2 1 | 16 17 1 3 | 64 71 | (-) 27084 | 0.003756 |
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | -0.003929 |
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004520 |
| 5 1 2 1 | 19 17 1 3 | 67 71 | (+) 27087 | 0.004915 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | 0.007896 |
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.003791 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.008453 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | (-) 27198 | 0.003716 |
| 5 1 2 1 | 18 18 1 3 | 66 72 | (-) 27200 | 0.005656 |
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | -0.004590 |
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | 0.006387 |
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.003765 |
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007940 |
| 5 1 2 1 | 8 21 1 3 | 56 75 | (-) 27532 | -0.004176 |
| 5 1 2 1 | 10 21 1 3 | 58 75 | (+) 27534 | 0.003973 |
| 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | -0.004083 |
| 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003976 |
| 8 1 3 1 | 7 20 1 3 | 83 74 | (+) 27445 | 0.004555 |
| 8 1 3 1 | 8 20 1 3 | 84 74 | (+) 27446 | -0.007224 |
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | 0.006043 |
| 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | 0.004666 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.008386 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (+) 27112 | 0.003937 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | -0.012137 |
| 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | -0.004394 |
| 2 1 5 1 | 11 17 1 3 | 95 71 | (-) 27115 | 0.008719 |
| 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.006392 |
| 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.003997 |
| 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | -0.004703 |
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004022 |
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004022 |
| 8 5 3 5 | 6 9 1 2 | 82 148 | (-) 35880 | -0.003802 |
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | 0.004356 |
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004520 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.012220 |
| 5 3 3 2 | 14 11 1 1 | 70 35 | (+) 42024 | -0.003999 |
| 5 3 3 2 | 15 11 1 1 | 71 35 | (+) 42025 | 0.005684 |
| 5 3 3 2 | 21 14 1 1 | 77 38 | (+) 42373 | -0.003682 |
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | -0.005683 |
| 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004953 |
| 8 3 1 1 | 8 10 3 3 | 24 40 | (-) 48890 | -0.003608 |
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.008878 |
| 7 3 2 1 | 14 10 1 3 | 38 40 | (-) 48904 | 0.003690 |
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.004800 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010771 |
| 6 3 3 1 | 10 9 1 3 | 50 39 | (+) 48844 | 0.004418 |
| 6 3 3 1 | 10 9 1 3 | 50 39 | (-) 48844 | 0.004399 |
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.003991 |
| 6 3 3 1 | 8 10 1 3 | 48 40 | (-) 48914 | -0.004373 |
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.003633 |
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.006669 |
| 7 1 2 3 | 6 12 1 1 | 30 65 | (+) 50696 | 0.003813 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003789 |
| 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.003938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.003583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3655 %
Double Excitation Contribution (+/-): 0.4882 % / 1.1462 %
||T1||/||T2|| : 7.7577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.485545 |
| 5 2 | 2 1 | 50 | | 0.778040 |
| 5 2 | 3 1 | 51 | | -0.214152 |
| 6 1 | 2 3 | 34 | | 0.233662 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.031608 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.036350 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.031493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025569
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2501723854 6.8075368981
2 0.5633359750 15.3291516549
3 0.6988589868 19.0169203973
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.157095618480511
@@ 7 2 -108.843932028893235
@@ 7 3 -108.708409017129824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2313 %
Double Excitation Contribution : 5.7687 %
||T1||/||T2|| : 4.0416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.957083 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.070363 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.124152 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.102463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194146
Printed all double excitations greater than 0.048036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8876 %
Double Excitation Contribution : 3.1124 %
||T1||/||T2|| : 5.5794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.890542 |
| 5 3 | 2 1 | 58 | | -0.327460 |
| 5 3 | 3 1 | 59 | | 0.245217 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.040199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.035284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2942 %
Double Excitation Contribution : 4.7058 %
||T1||/||T2|| : 4.5001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.357241 |
| 5 3 | 2 1 | 58 | | 0.863896 |
| 5 3 | 3 1 | 59 | | -0.242854 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.082428 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.072502 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.046541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043386
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2132154640 5.8018879092
2 0.5254094154 14.2971174708
3 0.6802312687 18.5100344054
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.194052539933736
@@ 7 2 -108.881858588461071
@@ 7 3 -108.727036735145859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4507 %
Double Excitation Contribution (+/-): 0.4804 % / 1.0688 %
||T1||/||T2|| : 7.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.976579 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025789 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.039043 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.038928 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.050209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1974 %
Double Excitation Contribution (+/-): 0.2075 % / 0.5951 %
||T1||/||T2|| : 11.1175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.828665 |
| 5 3 | 2 1 | 58 | | -0.430406 |
| 5 3 | 3 1 | 59 | | 0.313901 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004834 |
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012427 |
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003995 |
| 5 3 1 1 | 8 8 2 3 | 36 38 | (-) 6326 | -0.003628 |
| 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.005013 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.008850 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.006466 |
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.005703 |
| 7 3 3 1 | 11 4 1 2 | 111 19 | (-) 3171 | -0.004361 |
| 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.005254 |
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007268 |
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007268 |
| 1 3 5 1 | 9 8 2 3 | 152 38 | (-) 6442 | 0.003964 |
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | 0.006311 |
| 1 3 5 1 | 14 8 2 3 | 157 38 | (-) 6447 | -0.003687 |
| 1 3 5 1 | 15 8 2 3 | 158 38 | (-) 6448 | 0.003714 |
| 1 3 5 1 | 17 9 1 3 | 133 39 | (-) 6593 | -0.003980 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.005505 |
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.005209 |
| 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.003938 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.008208 |
| 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.007659 |
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.006242 |
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.008449 |
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.003604 |
| 5 1 1 3 | 15 14 2 1 | 43 67 | (-) 11263 | 0.005170 |
| 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.005406 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.014199 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | (+) 11298 | 0.004027 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.005056 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.009749 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.009597 |
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.008529 |
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.007826 |
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.008332 |
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.004960 |
| 1 1 5 3 | 5 3 1 1 | 121 56 | (-) 9471 | 0.006250 |
| 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.005561 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.007218 |
| 1 1 5 3 | 22 14 1 1 | 138 67 | (+) 11358 | -0.003813 |
| 1 1 5 3 | 22 14 1 1 | 138 67 | (-) 11358 | 0.003760 |
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.006826 |
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004520 |
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.003674 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010283 |
| 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | -0.005607 |
| 7 1 1 1 | 14 22 1 2 | 14 49 | (-) 32506 | 0.003788 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.008634 |
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004022 |
| 7 2 1 2 | 16 2 2 1 | 32 83 | (+) 36400 | -0.004674 |
| 7 2 1 2 | 16 2 2 1 | 32 83 | (-) 36400 | 0.003756 |
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | -0.003929 |
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004520 |
| 7 2 1 2 | 3 2 3 1 | 35 83 | (+) 36403 | 0.004915 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | 0.007896 |
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.003791 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.008453 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | (-) 36514 | 0.003716 |
| 7 2 1 2 | 2 3 3 1 | 34 84 | (-) 36516 | 0.005656 |
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | -0.004590 |
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | -0.006959 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | -0.003727 |
| 7 2 1 2 | 7 4 1 1 | 7 85 | (+) 36603 | 0.004205 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | -0.004356 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | 0.006387 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.003765 |
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007940 |
| 7 2 1 2 | 8 6 2 1 | 24 87 | (-) 36848 | -0.004176 |
| 7 2 1 2 | 10 6 2 1 | 26 87 | (+) 36850 | 0.003973 |
| 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | -0.004083 |
| 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | 0.004666 |
| 7 2 1 2 | 9 10 1 1 | 9 91 | (+) 37289 | 0.003682 |
| 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003976 |
| 8 2 2 2 | 3 5 1 1 | 51 86 | (+) 36761 | 0.004555 |
| 8 2 2 2 | 4 5 1 1 | 52 86 | (+) 36762 | -0.007224 |
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | 0.006043 |
| 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.006392 |
| 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.003997 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.008386 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | (+) 36428 | 0.003937 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | -0.012137 |
| 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | -0.004394 |
| 5 2 3 2 | 7 2 1 1 | 63 83 | (-) 36431 | 0.008719 |
| 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | 0.005685 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | 0.005683 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | -0.007057 |
| 5 2 3 2 | 24 5 1 1 | 80 86 | (-) 36790 | -0.004200 |
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004022 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.012220 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.011769 |
| 3 2 5 2 | 3 2 1 1 | 87 83 | (+) 36455 | 0.003999 |
| 3 2 5 2 | 3 2 1 1 | 87 83 | (-) 36455 | -0.004219 |
| 3 2 5 2 | 4 2 1 1 | 88 83 | (+) 36456 | -0.005684 |
| 3 2 5 2 | 4 2 1 1 | 88 83 | (-) 36456 | 0.004685 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.015794 |
| 3 2 5 2 | 3 2 2 1 | 102 83 | (-) 36470 | -0.005889 |
| 3 2 5 2 | 4 2 2 1 | 103 83 | (-) 36471 | 0.006205 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | -0.005902 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.003727 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | 0.007678 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | -0.003823 |
| 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | -0.004703 |
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.003589 |
| 5 5 3 5 | 26 9 1 2 | 82 148 | (-) 43860 | -0.003802 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003789 |
| 8 1 1 2 | 8 20 2 1 | 16 65 | (-) 50682 | -0.003608 |
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.008878 |
| 7 1 2 2 | 8 20 1 1 | 32 65 | (+) 50698 | -0.003813 |
| 7 1 2 2 | 8 20 1 1 | 32 65 | (-) 50698 | 0.004373 |
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.004800 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010771 |
| 6 1 3 2 | 2 19 1 1 | 42 64 | (+) 50636 | 0.004418 |
| 6 1 3 2 | 2 19 1 1 | 42 64 | (-) 50636 | 0.004399 |
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.003991 |
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.003633 |
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.006669 |
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.008181 |
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.007170 |
| 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.003938 |
| 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004953 |
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.005809 |
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.008503 |
| 4 1 5 2 | 7 18 2 1 | 71 63 | (+) 50593 | -0.005023 |
| 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.005450 |
| 4 1 5 2 | 1 20 1 1 | 57 65 | (-) 50723 | 0.003690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.003583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3655 %
Double Excitation Contribution (+/-): 0.4882 % / 1.1462 %
||T1||/||T2|| : 7.7577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.485545 |
| 5 3 | 2 1 | 58 | | 0.778040 |
| 5 3 | 3 1 | 59 | | -0.214152 |
| 7 1 | 2 3 | 34 | | 0.233662 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.031493 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.036350 |
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.031608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025569
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2576701025 7.0115601575
2 0.2833503229 7.7103545013
3 0.7712041922 20.9855335788
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.149597901427569
@@ 8 2 -109.123917681032751
@@ 8 3 -108.636063811670496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6963 %
Double Excitation Contribution : 2.3037 %
||T1||/||T2|| : 6.5121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.689121 |
| 7 2 | 1 1 | 25 | | -0.689120 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.011193 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.012345 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.010130 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.011194 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.012345 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.010130 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006534 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006534 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.010355 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008284 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009653 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008306 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008282 |
| 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | 0.006118 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006530 |
| 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | -0.006118 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006530 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.024609 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.019143 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.016520 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008230 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008791 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.020821 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.023301 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.016744 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008230 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009144 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.008480 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.006496 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008284 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.020820 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.023300 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.016745 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008230 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009144 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.024610 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.019143 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.016520 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008230 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008791 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.008478 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.006495 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009652 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008306 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.010355 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008284 |
| 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | 0.006153 |
| 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | -0.006154 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007571 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017986 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.010761 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017987 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.010761 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008031 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.009640 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008055 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008056 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008297 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008297 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017755 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017755 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.012668 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.012668 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006177 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007571 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017987 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.010761 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017987 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.010761 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008056 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008029 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.009640 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008055 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017756 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008297 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008297 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.012668 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.012668 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017755 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006177 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008283 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006074 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008230 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010180 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.006877 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010883 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.006855 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006519 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008479 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.006495 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.006656 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006489 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010231 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008230 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007090 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008283 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010232 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008230 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006520 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008479 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006074 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008230 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.006495 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.006655 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006488 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010881 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.006856 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007090 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010178 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.006878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.006071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2572 %
Double Excitation Contribution : 2.7428 %
||T1||/||T2|| : 5.9547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.689410 |
| 7 2 | 1 1 | 25 | | 0.689411 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.038479 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.038479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197238
Printed all double excitations greater than 0.033123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8833 %
Double Excitation Contribution : 5.1167 %
||T1||/||T2|| : 4.3062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.678287 |
| 7 2 | 2 1 | 26 | | 0.678366 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.055169 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.064414 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.064422 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.055160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.194816
Printed all double excitations greater than 0.045240
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2186651300 5.9501808661
2 0.2556611128 6.9568927675
3 0.7666152952 20.8606633384
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.188602873877457
@@ 8 2 -109.151606891105089
@@ 8 3 -108.640652708710405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3543 %
Double Excitation Contribution (+/-): 0.1572 % / 0.4885 %
||T1||/||T2|| : 12.4045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.692042 |
| 7 2 | 1 1 | 25 | | 0.692030 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005606 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.006027 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.005087 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005606 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.006027 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.005087 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | -0.003842 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003355 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005042 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004207 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003266 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003266 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.010303 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.008830 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.007525 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003752 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012375 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.010281 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008703 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004646 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010240 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012373 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007386 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.010281 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007384 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008703 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004645 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.010305 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.008831 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.007525 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003752 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005042 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004207 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | -0.003841 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003355 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003696 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008429 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005207 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003480 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003831 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004650 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003563 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007437 |
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.004375 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.006990 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003498 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.003263 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.004398 |
| 5 4 2 2 | 3 4 1 1 | 51 49 | (+) 17423 | -0.003496 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.004066 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003288 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003984 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.005848 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.004476 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004425 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003229 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008190 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006118 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003696 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003480 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008429 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005207 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003563 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003830 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004649 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008190 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.003264 |
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.004375 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.006990 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.004398 |
| 7 1 1 2 | 3 12 3 1 | 35 57 | (+) 31087 | -0.003496 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.004066 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.003499 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003229 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003288 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006118 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007437 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003984 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.005848 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004476 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004425 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004626 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004078 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004075 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003616 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005177 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003317 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003232 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004163 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.003229 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.003875 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003516 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003337 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004626 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004079 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.003873 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003516 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003232 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004163 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010241 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.007387 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007384 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004075 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.003229 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.005177 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003317 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003337 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1537 %
Double Excitation Contribution (+/-): 0.1909 % / 0.6554 %
||T1||/||T2|| : 10.8241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.694108 |
| 7 2 | 1 1 | 25 | | 0.694118 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.019149 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.019149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5402 %
Double Excitation Contribution (+/-): 0.3349 % / 1.1249 %
||T1||/||T2|| : 8.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.687089 |
| 7 2 | 2 1 | 26 | | 0.687057 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.028230 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.028231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024164
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.4072680038902519
Iter. 1: Coupled cluster CCSD energy : -109.2917249778819553
Iter. 2: Coupled cluster CCSD energy : -109.3311631742832191
Iter. 3: Coupled cluster CCSD energy : -109.3353624260968218
Iter. 4: Coupled cluster CCSD energy : -109.3385248904953926
Iter. 5: Coupled cluster CCSD energy : -109.3392424311229689
Iter. 6: Coupled cluster CCSD energy : -109.3393882413203215
Iter. 7: Coupled cluster CCSD energy : -109.3394305440618552
Iter. 8: Coupled cluster CCSD energy : -109.3394407536015223
Iter. 9: Coupled cluster CCSD energy : -109.3394407667855290
Iter. 10: Coupled cluster CCSD energy : -109.3394411474318986
Iter. 11: Coupled cluster CCSD energy : -109.3394410921078901
Iter. 12: Coupled cluster CCSD energy : -109.3394412050397051
Iter. 13: Coupled cluster CCSD energy : -109.3394411591066415
Iter. 14: Coupled cluster CCSD energy : -109.3394411914681115
Iter. 15: Coupled cluster CCSD energy : -109.3394411889209152
CCSD energy converged to within 0.10D-07 is -109.339441188921
Final 2-norm of the CC vector function: 4.21103304D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8138174922
Total RSTAR energy: -109.4072680039
Total CCSD energy: -109.3394411889
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4396593682 11.9637399904
2 0.5608178861 15.2606309700
3 0.5669903505 15.4285922710
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.899781820692581
@@ 1 2 -108.778623302837957
@@ 1 3 -108.772450838414130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0764 %
Double Excitation Contribution : 97.9236 %
||T1||/||T2|| : 0.1456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.034440 |
| 2 2 | 1 1 | 82 | | -0.085569 |
| 3 3 | 1 1 | 97 | | -0.085569 |
| 5 5 | 1 2 | 140 | | 0.034875 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.375710 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.375710 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.750111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.028819
Printed all double excitations greater than 0.197913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5348 %
Double Excitation Contribution : 7.4652 %
||T1||/||T2|| : 3.5207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.942158 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.086418 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.086418 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.061204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.192390
Printed all double excitations greater than 0.054645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.1883 %
Double Excitation Contribution : 54.8117 %
||T1||/||T2|| : 0.9080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.462049 |
| 3 3 | 1 1 | 97 | | 0.462049 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.446006 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.153674 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.446006 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.153674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.134444
Printed all double excitations greater than 0.148070
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4385507292 11.9335723877
2 0.5349667236 14.5571850561
3 0.6007714382 16.3478224264
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.900890459723840
@@ 1 2 -108.804474465297247
@@ 1 3 -108.738669750749665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6987 %
Double Excitation Contribution (+/-): 0.0839 % / 99.2174 %
||T1||/||T2|| : 0.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.054411 |
| 3 3 | 1 1 | 97 | | 0.054411 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.960268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.016718
Printed all double excitations greater than 0.199300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3697 %
Double Excitation Contribution (+/-): 0.3552 % / 1.2751 %
||T1||/||T2|| : 7.7677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.962192 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.026791 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.043308 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.043308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0534 %
Double Excitation Contribution (+/-): 1.0129 % / 14.9337 %
||T1||/||T2|| : 2.2959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.639198 |
| 3 3 | 1 1 | 97 | | -0.639198 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.359769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.183361
Printed all double excitations greater than 0.079866
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4371060739 11.8942613172
2 0.5544803862 15.0881788260
3 0.5840973229 15.8940966695
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.902335115029715
@@ 2 2 -108.784960802712860
@@ 2 3 -108.755343866017768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.3387 %
Double Excitation Contribution : 34.6613 %
||T1||/||T2|| : 1.3730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.789577 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.432984 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.169694 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.259670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.161665
Printed all double excitations greater than 0.117748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1362 %
Double Excitation Contribution : 4.8638 %
||T1||/||T2|| : 4.4227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.965931 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.061829 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.050667 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.046933 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.059452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195076
Printed all double excitations greater than 0.044108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.1106 %
Double Excitation Contribution : 68.8894 %
||T1||/||T2|| : 0.6720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.173579 |
| 6 5 | 1 2 | 97 | | 0.516557 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.415656 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.254508 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.596029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.111554
Printed all double excitations greater than 0.165999
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3788725589 10.3096467670
2 0.4934685876 13.4279633338
3 0.5357783118 14.5792694932
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.960568630014123
@@ 2 2 -108.845972601282838
@@ 2 3 -108.803662877141420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5701 %
Double Excitation Contribution (+/-): 0.1627 % / 3.2672 %
||T1||/||T2|| : 5.3061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.962489 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.038581 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048335 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.106016 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.041603 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.071105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196540
Printed all double excitations greater than 0.037040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7200 %
Double Excitation Contribution (+/-): 12.4049 % / 78.8751 %
||T1||/||T2|| : 0.3091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.141935 |
| 2 1 | 1 3 | 31 | | 0.233248 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.582816 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.335822 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.615084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.059059
Printed all double excitations greater than 0.191081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4409 %
Double Excitation Contribution (+/-): 0.3349 % / 1.2242 %
||T1||/||T2|| : 7.9460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.970215 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.031001 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.038302 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.043037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024973
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4371060739 11.8942613172
2 0.5544803862 15.0881788260
3 0.5840973229 15.8940966695
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.902335115029700
@@ 3 2 -108.784960802712860
@@ 3 3 -108.755343866017768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.3387 %
Double Excitation Contribution : 34.6613 %
||T1||/||T2|| : 1.3730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.789577 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.169694 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.432984 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.259670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.161665
Printed all double excitations greater than 0.117748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1362 %
Double Excitation Contribution : 4.8638 %
||T1||/||T2|| : 4.4227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.965931 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.061829 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.046933 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.050667 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.059452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195076
Printed all double excitations greater than 0.044108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.1106 %
Double Excitation Contribution : 68.8894 %
||T1||/||T2|| : 0.6720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.173579 |
| 7 5 | 1 2 | 97 | | 0.516557 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.415656 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.596029 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.254508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.111554
Printed all double excitations greater than 0.165999
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3788725589 10.3096467670
2 0.4934685876 13.4279633338
3 0.5357783118 14.5792694932
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.960568630014123
@@ 3 2 -108.845972601282838
@@ 3 3 -108.803662877141420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5701 %
Double Excitation Contribution (+/-): 0.1627 % / 3.2672 %
||T1||/||T2|| : 5.3061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.962489 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.038581 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.106016 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.041603 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.048335 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.071105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196540
Printed all double excitations greater than 0.037040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7200 %
Double Excitation Contribution (+/-): 12.4049 % / 78.8751 %
||T1||/||T2|| : 0.3091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.141935 |
| 3 1 | 1 3 | 31 | | 0.233248 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.582816 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.335822 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.615084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.059059
Printed all double excitations greater than 0.191081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4409 %
Double Excitation Contribution (+/-): 0.3349 % / 1.2242 %
||T1||/||T2|| : 7.9460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.970215 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.038302 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.031001 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.043037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024973
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5005881911 13.6216975989
2 0.5669899066 15.4285801926
3 0.5815545420 15.8249040807
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.838852997822727
@@ 4 2 -108.772451282287889
@@ 4 3 -108.757886646948563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0325 %
Double Excitation Contribution : 99.9675 %
||T1||/||T2|| : 0.0180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 43 | | 0.012166 |
| 2 3 | 11 1 | 50 | | 0.003660 |
| 3 2 | 4 1 | 28 | | -0.012167 |
| 3 2 | 11 1 | 35 | | -0.003660 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.485034 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.485030 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.485031 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.485034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.003607
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2853 %
Double Excitation Contribution : 68.7147 %
||T1||/||T2|| : 0.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.384455 |
| 3 2 | 1 1 | 25 | | 0.384455 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.477438 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.264777 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.477438 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.264777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.111867
Printed all double excitations greater than 0.165789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6730 %
Double Excitation Contribution : 99.3270 %
||T1||/||T2|| : 0.0823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.055806 |
| 3 2 | 1 1 | 25 | | 0.055806 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.381283 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.567626 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.381284 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.567626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.016407
Printed all double excitations greater than 0.199326
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4385505758 11.9335682134
2 0.4968666503 13.5204293215
3 0.5880051696 16.0004345885
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.900890613127700
@@ 4 2 -108.842574538653651
@@ 4 3 -108.751436019280490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6987 %
Double Excitation Contribution (+/-): 0.0839 % / 99.2175 %
||T1||/||T2|| : 0.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.054409 |
| 3 2 | 1 1 | 25 | | -0.054409 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.487765 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472502 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.487765 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.016717
Printed all double excitations greater than 0.199300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8566 %
Double Excitation Contribution (+/-): 0.2084 % / 95.9349 %
||T1||/||T2|| : 0.2003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.132904 |
| 3 2 | 1 1 | 25 | | -0.132904 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.497070 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.449144 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.497070 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.449144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.039277
Printed all double excitations greater than 0.196105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.0444 %
Double Excitation Contribution (+/-): 1.7655 % / 34.1901 %
||T1||/||T2|| : 1.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.553191 |
| 3 2 | 1 1 | 25 | | 0.553192 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.199520 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.223656 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.287517 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.223656 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.287517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.160056
Printed all double excitations greater than 0.119926
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2406521209 6.5484773218
2 0.4116097118 11.2004700137
3 0.5669269815 15.4268679115
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.098789068056234
@@ 5 2 -108.927831477071607
@@ 5 3 -108.772514207460191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8069 %
Double Excitation Contribution : 4.1931 %
||T1||/||T2|| : 4.7800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.683117 |
| 7 3 | 1 1 | 101 | | 0.683117 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.045108 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.045788 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.045788 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.045108 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.046687 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.051583 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.046687 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.051583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0955 %
Double Excitation Contribution : 3.9045 %
||T1||/||T2|| : 4.9610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.319664 |
| 5 1 | 2 3 | 58 | | 0.380843 |
| 5 1 | 3 3 | 59 | | -0.220921 |
| 6 2 | 1 1 | 85 | | 0.567659 |
| 7 3 | 1 1 | 101 | | 0.567659 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.049072 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.049072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196057
Printed all double excitations greater than 0.039520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2347 %
Double Excitation Contribution : 5.7653 %
||T1||/||T2|| : 4.0429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.897614 |
| 6 2 | 1 1 | 85 | | 0.200647 |
| 7 3 | 1 1 | 101 | | 0.200647 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058412 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.058931 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.076037 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.076037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.194149
Printed all double excitations greater than 0.048022
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1205158976 3.2794043941
2 0.1743600747 4.7445789832
3 0.4829253231 13.1410665125
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.218925291280058
@@ 5 2 -109.165081114234624
@@ 5 3 -108.856515865787287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4030 %
Double Excitation Contribution (+/-): 0.1718 % / 0.4252 %
||T1||/||T2|| : 12.9040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.688132 |
| 7 3 | 1 1 | 101 | | 0.688132 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004852 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005468 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004592 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003117 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.004852 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005468 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004592 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003117 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003908 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.005367 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003360 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003273 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003884 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003149 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.007908 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003712 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003273 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003884 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003149 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003712 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003611 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006969 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005367 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009749 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006210 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003360 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004128 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.007908 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003908 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006701 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005054 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003104 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003104 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004137 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009960 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004080 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003321 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005818 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009960 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005818 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005409 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003548 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004303 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003106 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003849 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005533 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003626 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003639 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005409 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003561 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003548 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010344 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003468 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.003137 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005994 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003635 |
| 5 1 2 2 | 3 4 1 1 | 51 49 | (+) 33913 | -0.003118 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.006749 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005847 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010223 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006968 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006566 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003132 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003848 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003569 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010223 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006968 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003325 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003755 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004137 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009960 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005818 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009960 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004080 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003321 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005818 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004303 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003106 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003849 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005533 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005409 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003548 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003626 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003639 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005409 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003561 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003548 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010223 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006968 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.003137 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.005994 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003635 |
| 7 1 1 3 | 3 4 3 1 | 35 57 | (+) 47577 | -0.003118 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006566 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003132 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003848 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003569 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006968 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010344 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003468 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006749 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.005847 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010223 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003325 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003755 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006969 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009749 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006210 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004128 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006701 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005054 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.003091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3197 %
Double Excitation Contribution (+/-): 0.0968 % / 0.5835 %
||T1||/||T2|| : 12.0828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.691424 |
| 7 3 | 1 1 | 101 | | -0.691424 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004959 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005474 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004609 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.004959 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005474 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004609 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003429 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.012915 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.014193 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.009727 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006043 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003614 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009597 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006735 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003752 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004842 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003822 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003693 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003878 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.007338 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003622 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003614 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003752 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003622 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004842 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003693 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003878 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.012915 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003425 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.014193 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.009727 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006043 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.007338 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003429 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009597 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006735 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003822 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004233 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010179 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004142 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003386 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005863 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003673 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004001 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003812 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005382 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003958 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003571 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005052 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003560 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003400 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010746 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003500 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005887 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004883 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.007045 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.006089 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003303 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010123 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006904 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003434 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003735 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004233 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003673 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010179 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004142 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003386 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005863 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004001 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003812 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005382 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003958 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003571 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005052 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003560 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003400 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003434 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005887 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004883 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003303 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006904 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.010746 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003500 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007045 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.006089 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010123 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003735 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004795 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005288 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.006212 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005677 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004441 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005825 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004169 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004795 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005288 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.006212 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003425 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005677 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004441 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005825 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.003299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4660 %
Double Excitation Contribution (+/-): 0.2610 % / 1.2730 %
||T1||/||T2|| : 8.0118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.801250 |
| 5 1 | 2 3 | 58 | | -0.486768 |
| 5 1 | 3 3 | 59 | | 0.309221 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.033887 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.033887 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.025521 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.025521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024771
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2373495461 6.4586096913
2 0.5281044914 14.3704542188
3 0.6689758947 18.2037600991
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.102091642810890
@@ 6 2 -108.811336697508395
@@ 6 3 -108.670465294176680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3827 %
Double Excitation Contribution : 5.6173 %
||T1||/||T2|| : 4.0990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.957259 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.059348 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079027 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.130386 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194302
Printed all double excitations greater than 0.047402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5023 %
Double Excitation Contribution : 4.4977 %
||T1||/||T2|| : 4.6080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.851259 |
| 5 2 | 2 1 | 50 | | -0.379702 |
| 5 2 | 3 1 | 51 | | 0.270560 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.071057 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.043904 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4135 %
Double Excitation Contribution : 6.5865 %
||T1||/||T2|| : 3.7660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.435468 |
| 5 2 | 2 1 | 50 | | 0.819749 |
| 5 2 | 3 1 | 51 | | -0.226200 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.060133 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.116577 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.059561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.193301
Printed all double excitations greater than 0.051328
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1936891840 5.2705508034
2 0.4873512118 13.2615010682
3 0.6549464481 17.8219994366
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.145752004912353
@@ 6 2 -108.852089977167864
@@ 6 3 -108.684494740806159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7218 %
Double Excitation Contribution (+/-): 0.2208 % / 1.0574 %
||T1||/||T2|| : 8.7884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.976347 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.022668 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.046740 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030803 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.023823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9776 %
Double Excitation Contribution (+/-): 0.1566 % / 0.8658 %
||T1||/||T2|| : 9.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.794961 |
| 5 2 | 2 1 | 50 | | -0.474259 |
| 5 2 | 3 1 | 51 | | 0.334481 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.029224 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.024772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3071 %
Double Excitation Contribution (+/-): 0.2408 % / 1.4520 %
||T1||/||T2|| : 7.6204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.549361 |
| 5 2 | 2 1 | 50 | | 0.764602 |
| 5 2 | 3 1 | 51 | | -0.206727 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.036410 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.035060 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.033163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026022
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2373495461 6.4586096913
2 0.5281044914 14.3704542188
3 0.6689758947 18.2037600991
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.102091642810876
@@ 7 2 -108.811336697508395
@@ 7 3 -108.670465294176680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3827 %
Double Excitation Contribution : 5.6173 %
||T1||/||T2|| : 4.0990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.957259 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.059348 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.130386 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079027 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194302
Printed all double excitations greater than 0.047402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5023 %
Double Excitation Contribution : 4.4977 %
||T1||/||T2|| : 4.6080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.851259 |
| 5 3 | 2 1 | 58 | | -0.379702 |
| 5 3 | 3 1 | 59 | | 0.270560 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.071057 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.043904 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.048015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195451
Printed all double excitations greater than 0.042415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4135 %
Double Excitation Contribution : 6.5865 %
||T1||/||T2|| : 3.7660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.435468 |
| 5 3 | 2 1 | 58 | | 0.819749 |
| 5 3 | 3 1 | 59 | | -0.226200 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.116577 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.059561 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.060133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.193301
Printed all double excitations greater than 0.051328
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1936891840 5.2705508034
2 0.4873512118 13.2615010682
3 0.6549464481 17.8219994366
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.145752004912339
@@ 7 2 -108.852089977167864
@@ 7 3 -108.684494740806159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7218 %
Double Excitation Contribution (+/-): 0.2208 % / 1.0574 %
||T1||/||T2|| : 8.7884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.976347 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.022668 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030803 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.023823 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.046740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9776 %
Double Excitation Contribution (+/-): 0.1566 % / 0.8658 %
||T1||/||T2|| : 9.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.794961 |
| 5 3 | 2 1 | 58 | | -0.474259 |
| 5 3 | 3 1 | 59 | | 0.334481 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.029224 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.024772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3071 %
Double Excitation Contribution (+/-): 0.2408 % / 1.4520 %
||T1||/||T2|| : 7.6204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.549361 |
| 5 3 | 2 1 | 58 | | 0.764602 |
| 5 3 | 3 1 | 59 | | -0.206727 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.035060 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.036410 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.033163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026022
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2198146691 5.9814614167
2 0.2406523045 6.5484823201
3 0.7402037810 20.1419694774
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.119626519788483
@@ 8 2 -109.098788884372624
@@ 8 3 -108.599237407958256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0577 %
Double Excitation Contribution : 2.9423 %
||T1||/||T2|| : 5.7434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.686191 |
| 7 2 | 1 1 | 25 | | -0.686191 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.008985 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.010472 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008593 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.008985 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.010472 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008593 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.012139 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008032 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009936 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007887 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010698 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.027941 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.016903 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.015659 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010945 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007992 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.020994 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.022813 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.016304 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010945 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008731 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011810 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008401 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010698 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.020994 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.022813 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.016304 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010945 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008731 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.027941 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.016903 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.015659 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010945 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007992 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011810 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008402 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009936 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007887 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.012139 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008032 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008445 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020085 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011522 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020085 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.011522 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007357 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007885 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010590 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010473 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006979 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010473 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.006979 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.010007 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.010007 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020774 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020774 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014026 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014026 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007959 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008445 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020085 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.011522 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020085 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011522 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010473 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006979 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007357 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007885 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010590 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010473 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.006979 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020774 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.010007 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.010007 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014026 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014026 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020774 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007959 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010698 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.016086 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.014242 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.009933 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010945 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012504 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008581 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014708 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008727 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006954 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011810 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008401 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007216 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007142 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.009139 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.020152 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.010578 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010945 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007593 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007570 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010698 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.009139 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.020152 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.010578 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010945 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007593 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006954 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011810 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.016086 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.014242 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.009933 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010945 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008402 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007216 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014708 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008727 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007570 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012504 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008581 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.006861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8070 %
Double Excitation Contribution : 4.1930 %
||T1||/||T2|| : 4.7801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.683115 |
| 7 2 | 1 1 | 25 | | 0.683115 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.046687 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.051584 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.046687 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.051584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0461 %
Double Excitation Contribution : 9.9539 %
||T1||/||T2|| : 3.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.658724 |
| 7 2 | 2 1 | 26 | | 0.658784 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.075134 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.085960 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.085966 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.075128 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.100518 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.078074 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.078069 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.100512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.189785
Printed all double excitations greater than 0.063100
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1743594564 4.7445621587
2 0.2105524150 5.7294226613
3 0.7382077622 20.0876550443
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.165081732522864
@@ 8 2 -109.128888773907221
@@ 8 3 -108.601233426709882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3197 %
Double Excitation Contribution (+/-): 0.0968 % / 0.5835 %
||T1||/||T2|| : 12.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.691422 |
| 7 2 | 1 1 | 25 | | 0.691422 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.004958 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005474 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004610 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.004958 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005474 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004610 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005510 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003958 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.007622 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007137 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005370 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012635 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008833 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007789 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004032 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012635 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003424 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008833 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007789 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004032 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.007622 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.007137 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005370 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005510 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003958 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004233 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010179 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005863 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003673 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004142 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003386 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004000 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003813 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005382 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005051 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003400 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003961 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003570 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003561 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010744 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003500 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005887 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.004884 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003434 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.007043 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.006088 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004441 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003303 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010123 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006905 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003735 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004233 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003673 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004142 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003386 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010179 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005863 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005051 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003400 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004000 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003813 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005382 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003961 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003570 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003561 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010123 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005887 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.004884 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003303 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003434 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006905 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010744 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003500 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.007043 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.006088 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004441 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003735 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004795 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005288 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.006488 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005782 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.004078 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005677 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003722 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006735 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004067 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003615 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005825 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004169 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003623 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003396 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006634 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003751 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004795 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005288 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006634 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003615 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005825 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.006488 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003424 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005782 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.004078 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005677 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004169 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003623 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006735 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004067 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003751 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003722 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.003299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9228 %
Double Excitation Contribution (+/-): 0.1161 % / 0.9611 %
||T1||/||T2|| : 9.5829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.692450 |
| 7 2 | 1 1 | 25 | | 0.692450 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.023241 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.025840 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.023241 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.025840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4876 %
Double Excitation Contribution (+/-): 0.2442 % / 2.2682 %
||T1||/||T2|| : 6.2292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.681411 |
| 7 2 | 2 1 | 26 | | 0.681399 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.043330 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.043329 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.031949 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.031949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.031701
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.3394411889209152
Iter. 1: Coupled cluster CC3 energy : -109.3858983380546448
Iter. 2: Coupled cluster CC3 energy : -109.3762517020745975
Iter. 3: Coupled cluster CC3 energy : -109.3778288539623276
Iter. 4: Coupled cluster CC3 energy : -109.3781486184035288
Iter. 5: Coupled cluster CC3 energy : -109.3782973746561282
Iter. 6: Coupled cluster CC3 energy : -109.3783649819785637
Iter. 7: Coupled cluster CC3 energy : -109.3783892526739550
Iter. 8: Coupled cluster CC3 energy : -109.3783927126734881
Iter. 9: Coupled cluster CC3 energy : -109.3783938526859743
Iter. 10: Coupled cluster CC3 energy : -109.3783937800176034
Iter. 11: Coupled cluster CC3 energy : -109.3783941336762524
Iter. 12: Coupled cluster CC3 energy : -109.3783941552265446
Iter. 13: Coupled cluster CC3 energy : -109.3783942048950735
Iter. 14: Coupled cluster CC3 energy : -109.3783942085496932
CC3 energy converged to within 0.10D-07 is -109.378394208550
Final 2-norm of the CC vector function: 7.93836765D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8138174922
Total RSTAR energy: -109.3394411889
Total CC3 energy: -109.3783942085
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.566990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3470355703 9.4433182368
2 0.4762164221 12.9585080280
3 0.4917156720 13.3802640729
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.031358638293966
@@ 1 2 -108.902177786482596
@@ 1 3 -108.886678536548629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1412 %
Double Excitation Contribution : 98.8588 %
||T1||/||T2|| : 0.1074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.031480 |
| 2 2 | 1 1 | 82 | | -0.062494 |
| 2 2 | 2 1 | 83 | | -0.021980 |
| 3 3 | 1 1 | 97 | | -0.062494 |
| 3 3 | 2 1 | 98 | | -0.021980 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.368361 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.368361 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.758826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.021366
Printed all double excitations greater than 0.198855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4009 %
Double Excitation Contribution : 99.5991 %
||T1||/||T2|| : 0.0634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.022759 |
| 2 2 | 1 1 | 82 | | 0.036081 |
| 2 2 | 2 1 | 83 | | 0.012709 |
| 3 3 | 1 1 | 97 | | -0.036081 |
| 3 3 | 2 1 | 98 | | -0.012709 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.267554 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.267554 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.583545 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.583545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9098
Printed all single excitations greater than 0.012664
Printed all double excitations greater than 0.199599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5561 %
Double Excitation Contribution : 89.4439 %
||T1||/||T2|| : 0.3435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.215464 |
| 3 3 | 1 1 | 97 | | 0.215464 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.454048 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.454048 |
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.252660 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.252660 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.333913 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.333913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9251
Printed all single excitations greater than 0.064980
Printed all double excitations greater than 0.189150
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= 0.491716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349444 9.508842
2 0.479434 13.046068
3 0.493987 13.442065
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= 0.493987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349376 9.506992
2 0.479343 13.043574
3 0.493927 13.440427
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.884467572093968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1557 %
Double Excitation Contribution : 98.8443 %
||T1||/||T2|| : 0.1081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.031213 |
| 2 2 | 1 1 | 82 | | -0.062963 |
| 2 2 | 2 1 | 83 | | -0.022124 |
| 3 3 | 1 1 | 97 | | -0.062963 |
| 3 3 | 2 1 | 98 | | -0.022124 |
| 5 5 | 1 2 | 140 | | 0.021544 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.368468 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.368468 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.758521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.021501
Printed all double excitations greater than 0.198841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3898 %
Double Excitation Contribution : 99.6102 %
||T1||/||T2|| : 0.0626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.021927 |
| 2 2 | 1 1 | 82 | | 0.035830 |
| 3 3 | 1 1 | 97 | | -0.035830 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.255055 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.255055 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.590465 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.590465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9113
Printed all single excitations greater than 0.012487
Printed all double excitations greater than 0.199610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2819 %
Double Excitation Contribution : 88.7181 %
||T1||/||T2|| : 0.3566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.223118 |
| 3 3 | 1 1 | 97 | | 0.223118 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.460775 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.460775 |
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.247768 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.247768 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.322194 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.322194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.067177
Printed all double excitations greater than 0.188381
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= 0.479343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349827 9.519279
2 0.479941 13.059868
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= 0.479941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349809 9.518795
2 0.479918 13.059235
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.898476136760394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1572 %
Double Excitation Contribution : 98.8428 %
||T1||/||T2|| : 0.1082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.031190 |
| 2 2 | 1 1 | 82 | | -0.063008 |
| 2 2 | 2 1 | 83 | | -0.022155 |
| 3 3 | 1 1 | 97 | | -0.063008 |
| 3 3 | 2 1 | 98 | | -0.022155 |
| 5 5 | 1 2 | 140 | | 0.021561 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.368483 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.368483 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.758481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.021515
Printed all double excitations greater than 0.198839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3860 %
Double Excitation Contribution : 99.6140 %
||T1||/||T2|| : 0.0623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.021793 |
| 2 2 | 1 1 | 82 | | 0.035665 |
| 3 3 | 1 1 | 97 | | -0.035665 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.252928 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.252928 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.591684 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.591684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.012426
Printed all double excitations greater than 0.199614
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353668 9.623790
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353562 9.620919
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.353562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353565 9.620998
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.024829034870606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1813 %
Double Excitation Contribution : 98.8187 %
||T1||/||T2|| : 0.1093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.030785 |
| 2 2 | 1 1 | 82 | | -0.063771 |
| 2 2 | 2 1 | 83 | | -0.022389 |
| 3 3 | 1 1 | 97 | | -0.063771 |
| 3 3 | 2 1 | 98 | | -0.022389 |
| 5 5 | 1 2 | 140 | | 0.022054 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.368695 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.368695 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.757982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.021737
Printed all double excitations greater than 0.198815
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.600771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3484306623 9.4812806219
2 0.5172500325 14.0750893670
3 0.5186736036 14.1138267083
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.029963546268462
@@ 1 2 -108.861144176047873
@@ 1 3 -108.859720604905576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4164 %
Double Excitation Contribution (+/-): 0.0720 % / 99.5116 %
||T1||/||T2|| : 0.0647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.040891 |
| 3 3 | 1 1 | 97 | | 0.040891 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.960877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.012905
Printed all double excitations greater than 0.199583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5518 %
Double Excitation Contribution (+/-): 6.0267 % / 74.4215 %
||T1||/||T2|| : 0.4930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.295040 |
| 3 3 | 1 1 | 97 | | -0.295040 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.821424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9213
Printed all single excitations greater than 0.088435
Printed all double excitations greater than 0.179386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0342 %
Double Excitation Contribution (+/-): 70.2882 % / 8.6776 %
||T1||/||T2|| : 0.5161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.358031 |
| 2 2 | 1 1 | 82 | | -0.171300 |
| 3 3 | 1 1 | 97 | | -0.171300 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.793916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9040
Printed all single excitations greater than 0.091726
Printed all double excitations greater than 0.177725
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
3 5.21953388D-01 4.31481565D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52195339
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 4.314816D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22058966D-01 4.36419549D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52205897
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 4.364195D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22126292D-01 3.95958410D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52212629
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.959584D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22132923D-01 3.44885359D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52213292
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.448854D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22081354D-01 3.68100181D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52208135
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.681002D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22064523D-01 3.82735339D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206452
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.827353D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22064198D-01 3.85630735D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206420
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.856307D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22049867D-01 3.84776881D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52204987
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.847769D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22045258D-01 3.86227309D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52204526
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.862273D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22057694D-01 3.78026080D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52205769
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.780261D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22059723D-01 3.78993518D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52205972
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.789935D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066836D-01 3.72387775D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206684
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.723878D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22065859D-01 3.70888043D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206586
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.708880D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066404D-01 3.70883044D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206640
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.708830D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066624D-01 3.70404129D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206662
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.704041D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066509D-01 3.70175163D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206651
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.701752D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066492D-01 3.70151807D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206649
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.701518D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066889D-01 3.70496102D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206689
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.704961D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066896D-01 3.70644918D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206690
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.706449D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066970D-01 3.70575985D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206697
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.705760D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066867D-01 3.70573083D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206687
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.705731D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066907D-01 3.70646032D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206691
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.706460D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066946D-01 3.70644803D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206695
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.706448D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066928D-01 3.70693104D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206693
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.706931D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066940D-01 3.70699706D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206694
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.706997D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066947D-01 3.70701497D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206695
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.707015D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066959D-01 3.70785355D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206696
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.707854D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066941D-01 3.70764760D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206694
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.707648D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066928D-01 3.70756024D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206693
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.707560D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066925D-01 3.70788373D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206692
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.707884D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066948D-01 3.70799981D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206695
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.708000D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22066935D-01 3.70860471D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35103371
2 0.52024311
3 0.52206693
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.708605D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Sat Jan 25 10:58:19 2020
Host name : nazare021.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 6 hours 19 minutes 40 seconds
Total wall time used in DALTON: 1 hour 35 minutes 25 seconds
QTRACE dump of internal trace stack
========================
level module
========================
6 CCEQ_SOL
5 CC_EXCI
4 CC_DRV
3 CC
2 DALTON
1 DALTON main
========================
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