loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
6ff9ad3d11
BSE-PES/Data/diatomics/CO/QZ/co_co-16.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

10346 lines
490 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 14:02:30 2020
Host name : nazare050.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/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
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.600
*******************************************************************
*********** 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: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.68583884 Isotope 1
6 : 0.00000000 0.00000000 -0.91416116 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9141611611
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6858388389
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.915031 0.000000 1.000000 0.000000
IC 4.915031 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 102823.16 MHz ( 3.429811 cm-1)
@ Nuclear repulsion energy : 30.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C s 5
6 C pz 8
7 C pz 11
8 C pz 14
9 C pz 17
10 C dxx 18
11 C dyy 21
12 C dzz 23
13 C dxx 24
14 C dyy 27
15 C dzz 29
16 C dxx 30
17 C dyy 33
18 C dzz 35
19 C fxxz 38
20 C fyyz 43
21 C fzzz 45
22 C fxxz 48
23 C fyyz 53
24 C fzzz 55
25 C g500 56
26 C g500 59
27 C g500 61
28 C g500 66
29 C g500 68
30 C g500 70
31 O s 71
32 O s 72
33 O s 73
34 O s 74
35 O s 75
36 O pz 78
37 O pz 81
38 O pz 84
39 O pz 87
40 O dxx 88
41 O dyy 91
42 O dzz 93
43 O dxx 94
44 O dyy 97
45 O dzz 99
46 O dxx 100
47 O dyy 103
48 O dzz 105
49 O fxxz 108
50 O fyyz 113
51 O fzzz 115
52 O fxxz 118
53 O fyyz 123
54 O fzzz 125
55 O g500 126
56 O g500 129
57 O g500 131
58 O g500 136
59 O g500 138
60 O g500 140
Symmetry B1 ( 2)
61 C px 6
62 C px 9
63 C px 12
64 C px 15
65 C dxz 20
66 C dxz 26
67 C dxz 32
68 C fxxx 36
69 C fxyy 39
70 C fxzz 41
71 C fxxx 46
72 C fxyy 49
73 C fxzz 51
74 C g500 58
75 C g500 63
76 C g500 65
77 O px 76
78 O px 79
79 O px 82
80 O px 85
81 O dxz 90
82 O dxz 96
83 O dxz 102
84 O fxxx 106
85 O fxyy 109
86 O fxzz 111
87 O fxxx 116
88 O fxyy 119
89 O fxzz 121
90 O g500 128
91 O g500 133
92 O g500 135
Symmetry B2 ( 3)
93 C py 7
94 C py 10
95 C py 13
96 C py 16
97 C dyz 22
98 C dyz 28
99 C dyz 34
100 C fxxy 37
101 C fyyy 42
102 C fyzz 44
103 C fxxy 47
104 C fyyy 52
105 C fyzz 54
106 C g500 60
107 C g500 67
108 C g500 69
109 O py 77
110 O py 80
111 O py 83
112 O py 86
113 O dyz 92
114 O dyz 98
115 O dyz 104
116 O fxxy 107
117 O fyyy 112
118 O fyzz 114
119 O fxxy 117
120 O fyyy 122
121 O fyzz 124
122 O g500 130
123 O g500 137
124 O g500 139
Symmetry A2 ( 4)
125 C dxy 19
126 C dxy 25
127 C dxy 31
128 C fxyz 40
129 C fxyz 50
130 C g500 57
131 C g500 62
132 C g500 64
133 O dxy 89
134 O dxy 95
135 O dxy 101
136 O fxyz 110
137 O fxyz 120
138 O g500 127
139 O g500 132
140 O g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
--------------------------------------
au Debye C m (/(10**-30)
z 0.00174375 0.00443216 0.01478409
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 3.90 seconds
Total CPU time used in HERMIT: 4.20 seconds
Total wall time used in HERMIT: 1.06 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.694945 -11.381309 -1.685329 -0.783329 -0.390735
-0.069253
Huckel EWMO eigenvalues for symmetry : 2
-0.784347 -0.238753
Huckel EWMO eigenvalues for symmetry : 3
-0.784347 -0.238753
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 14:02:32 2020
Host name : nazare050.cluster
Title lines from ".mol" input file:
CO/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 EWMO " 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 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 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 1.10 seconds
WALL time used in FORMSUP is 0.51 seconds
@ 1 -111.846551372 4.33D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.991361
@ MULPOP C -0.14; O 0.14;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.413048351 1.18D+00 -5.66D-01 5 1 1 0
Virial theorem: -V/T = 1.961072
@ MULPOP C 0.01; O -0.01;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.452461722 2.24D-01 -3.94D-02 5 1 1 0
Virial theorem: -V/T = 1.974961
@ MULPOP C -0.14; O 0.14;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.455570285 9.17D-02 -3.11D-03 5 1 1 0
Virial theorem: -V/T = 1.973521
@ MULPOP C -0.13; O 0.13;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.455988189 1.91D-02 -4.18D-04 5 1 1 0
Virial theorem: -V/T = 1.974192
@ MULPOP C -0.17; O 0.17;
-----------------------------------------------------------------------------
@ 6 -112.456017390 2.39D-03 -2.92D-05 5 1 1 0
Virial theorem: -V/T = 1.974144
@ MULPOP C -0.17; O 0.17;
-----------------------------------------------------------------------------
@ 7 -112.456018112 2.94D-04 -7.22D-07 5 1 1 0
Virial theorem: -V/T = 1.974154
@ MULPOP C -0.17; O 0.17;
-----------------------------------------------------------------------------
@ 8 -112.456018123 4.85D-05 -1.11D-08 5 1 1 0
Virial theorem: -V/T = 1.974154
@ MULPOP C -0.17; O 0.17;
-----------------------------------------------------------------------------
@ 9 -112.456018123 6.36D-06 -2.95D-10 5 1 1 0
Virial theorem: -V/T = 1.974154
@ MULPOP C -0.17; O 0.17;
-----------------------------------------------------------------------------
@ 10 -112.456018123 1.06D-06 -3.58D-12 5 1 1 0
Virial theorem: -V/T = 1.974154
@ MULPOP C -0.17; O 0.17;
-----------------------------------------------------------------------------
@ 11 -112.456018123 3.30D-07 -1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.456018123398 3.30D-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 : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.63794350 -11.24196316 -1.70879791 -0.82333107 -0.51034490
0.19518058 0.23793755 0.39535674 0.56973155 0.71888900
0.76966221 0.84949008 1.14591707 1.34768743 1.52010552
1.76208628 1.83197830 1.92640099 2.14662869 2.20810594
2.46525251 2.61210254 3.52601223 3.77889877 3.89594271
2 B1 -0.79850841 0.18881075 0.34750204 0.58316430 0.84165764
0.98535137 1.60823339 1.88642638 2.03108806 2.25784291
2.32127131 3.10433217 3.54025449 4.00637986 4.33173040
5.19427150 5.36108479 5.55534927 6.21652355 6.43398714
6.89729010
3 B2 -0.79850841 0.18881075 0.34750204 0.58316430 0.84165764
0.98535137 1.60823339 1.88642638 2.03108806 2.25784291
2.32127131 3.10433217 3.54025449 4.00637986 4.33173040
5.19427150 5.36108479 5.55534927 6.21652355 6.43398714
6.89729010
4 A2 0.56973155 1.34768743 1.76208628 2.20810594 3.77889877
4.06452594 4.33386356 5.08730425 5.92698936 7.26837033
7.52579817 9.31724500 11.19394831 11.92623936 12.91161447
22.15666595
E(LUMO) : 0.18881075 au (symmetry 2)
- E(HOMO) : -0.51034490 au (symmetry 1)
------------------------------------------
gap : 0.69915565 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.319 0.815
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.456018123398
@ Nuclear repulsion: 30.000000000000
@ Electronic energy: -142.456018123398
@ Final gradient norm: 0.000000330034
Date and time (Linux) : Wed Jan 22 14:02:32 2020
Host name : nazare050.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0009 1.0040 -0.0235 -0.0045 -0.0043 0.0028 0.0000
2 C :s 0.0023 0.0308 0.6386 0.4285 0.5906 -0.1251 -0.2963
3 C :s -0.0022 0.0004 -0.0197 -0.0014 -0.0383 -0.6118 -1.3802
4 C :s -0.0038 -0.0154 -0.2045 -0.0402 0.1259 3.7548 -5.0701
5 C :s -0.0009 -0.0102 -0.1618 -0.1518 0.2857 5.4445 3.8719
6 C :pz 0.0014 0.0287 0.5964 0.4170 -0.7367 0.0869 0.2290
7 C :pz -0.0032 -0.0194 -0.0514 -0.0143 0.0124 -0.0372 0.4820
8 C :pz 0.0026 -0.0001 -0.2280 -0.1224 0.1850 3.1516 -4.7196
9 C :pz -0.0003 -0.0070 -0.1444 -0.1171 0.0999 1.8944 -2.0529
10 C :dxx -0.0001 -0.0027 -0.0078 -0.0053 0.0069 0.0156 0.0314
11 C :dyy -0.0001 -0.0027 -0.0078 -0.0053 0.0069 0.0156 0.0314
12 C :dzz 0.0003 0.0010 0.0208 0.0149 -0.0077 0.0392 0.0392
13 C :dxx 0.0004 0.0023 -0.0020 -0.0004 -0.0050 -0.2025 -0.3135
14 C :dyy 0.0004 0.0023 -0.0020 -0.0004 -0.0050 -0.2025 -0.3135
15 C :dzz -0.0021 -0.0094 -0.0214 -0.0154 0.0045 -0.1288 -0.6348
16 C :dxx 0.0003 0.0007 -0.0066 -0.0043 -0.0004 -0.4029 -1.2447
17 C :dyy 0.0003 0.0007 -0.0066 -0.0043 -0.0004 -0.4029 -1.2447
18 C :dzz 0.0004 0.0015 0.0035 0.0047 -0.0070 0.1352 -2.1066
19 C :fxxz 0.0000 -0.0001 -0.0012 -0.0023 0.0011 -0.0132 0.0034
20 C :fyyz 0.0000 -0.0001 -0.0012 -0.0023 0.0011 -0.0132 0.0034
21 C :fzzz 0.0000 0.0005 0.0040 0.0019 -0.0015 -0.0093 -0.0197
22 C :fxxz -0.0006 -0.0018 0.0014 0.0015 -0.0074 -0.1728 0.2774
23 C :fyyz -0.0006 -0.0018 0.0014 0.0015 -0.0074 -0.1728 0.2774
24 C :fzzz -0.0006 -0.0024 0.0029 0.0024 -0.0060 -0.1137 0.1514
26 C :g500 -0.0001 -0.0008 -0.0016 -0.0011 0.0018 0.0070 0.0195
27 C :g500 0.0001 0.0001 0.0024 0.0019 -0.0000 0.0144 0.0323
29 C :g500 0.0001 0.0001 0.0024 0.0019 -0.0000 0.0144 0.0323
30 C :g500 0.0002 0.0006 0.0039 0.0030 -0.0015 0.0127 0.0101
31 O :s 1.0021 -0.0019 -0.0122 0.0029 -0.0016 -0.0387 0.0231
32 O :s 0.0128 0.0107 0.8500 -0.3950 -0.1907 -0.3421 0.1780
33 O :s 0.0005 -0.0039 -0.0124 -0.0140 0.0151 0.4643 -0.0411
34 O :s 0.0017 0.0140 -0.1216 -0.1341 0.0228 -0.5951 0.7510
35 O :s -0.0066 -0.0102 -0.1578 -0.1213 -0.1211 -8.7905 9.4688
36 O :pz -0.0096 -0.0098 -0.3997 -0.9009 0.1859 -0.1484 0.0033
37 O :pz 0.0046 0.0011 0.0045 -0.0129 0.0100 -0.1976 0.0422
38 O :pz -0.0017 0.0040 0.1726 0.2428 -0.1000 1.5419 -1.1084
39 O :pz 0.0026 0.0036 0.0872 0.0888 -0.0063 1.2621 -1.9316
40 O :dxx -0.0009 -0.0002 -0.0002 -0.0032 0.0011 0.0153 -0.0065
41 O :dyy -0.0009 -0.0002 -0.0002 -0.0032 0.0011 0.0153 -0.0065
42 O :dzz -0.0004 -0.0003 0.0055 0.0012 -0.0021 0.0088 -0.0123
43 O :dxx -0.0003 -0.0012 -0.0057 -0.0067 0.0043 0.0286 -0.0120
44 O :dyy -0.0003 -0.0012 -0.0057 -0.0067 0.0043 0.0286 -0.0120
45 O :dzz 0.0006 0.0033 0.0072 0.0103 -0.0043 0.0454 0.0660
46 O :dxx 0.0002 -0.0002 -0.0012 -0.0179 0.0125 0.4196 -0.1718
47 O :dyy 0.0002 -0.0002 -0.0012 -0.0179 0.0125 0.4196 -0.1718
48 O :dzz 0.0009 0.0003 0.0011 -0.0221 0.0119 0.2655 -0.2089
52 O :fxxz 0.0004 -0.0008 -0.0080 -0.0143 0.0060 -0.1033 0.0589
53 O :fyyz 0.0004 -0.0008 -0.0080 -0.0143 0.0060 -0.1033 0.0589
54 O :fzzz 0.0003 -0.0010 -0.0098 -0.0153 0.0081 -0.0876 0.0787
56 O :g500 -0.0002 0.0001 0.0008 -0.0003 0.0000 0.0123 -0.0034
Orbital 8 9 10 11 12 13 14
1 C :s -0.0027 0.0000 -0.0077 -0.0038 -0.0163 -0.0239 0.0000
2 C :s -0.1029 0.0000 -0.1126 -0.0818 -0.6293 -0.0952 0.0000
3 C :s -1.3551 -0.0000 1.6015 -0.0976 3.4012 -0.7008 -0.0000
4 C :s -13.0370 -0.0000 -4.8301 -2.2374 7.2103 -25.9570 -0.0000
5 C :s 1.2678 -0.0000 -5.6911 -1.5668 -5.6602 -1.1349 -0.0000
6 C :pz -0.0348 -0.0000 0.0744 -0.1268 0.5053 0.6451 0.0000
7 C :pz 0.7363 -0.0000 -0.4366 1.5571 -1.7662 3.2935 -0.0000
8 C :pz -12.5796 -0.0000 -2.0409 -2.8373 12.7224 -33.1369 -0.0000
9 C :pz 0.3356 -0.0000 -2.6754 -0.7600 1.4498 -1.0633 -0.0000
10 C :dxx -0.0103 -0.2019 0.0132 -0.0200 -0.0651 -0.0518 -0.0881
11 C :dyy -0.0103 0.2019 0.0132 -0.0200 -0.0651 -0.0518 0.0881
12 C :dzz -0.0083 0.0000 -0.0932 0.0379 -0.1293 0.0612 0.0000
13 C :dxx 0.0928 1.0419 0.2127 -0.0061 0.7051 0.4230 0.4835
14 C :dyy 0.0928 -1.0419 0.2127 -0.0061 0.7051 0.4230 -0.4835
15 C :dzz -0.7628 -0.0000 0.1881 0.3336 1.7423 -1.6975 -0.0000
16 C :dxx -0.9965 -0.6539 1.0401 -1.2568 2.6836 -1.1154 -0.4512
17 C :dyy -0.9965 0.6539 1.0401 -1.2568 2.6836 -1.1154 0.4512
18 C :dzz -2.2090 -0.0000 -0.9900 0.3394 4.6615 -4.7182 -0.0000
19 C :fxxz 0.0499 0.0013 0.0068 -0.0080 -0.0135 0.1065 -0.0158
20 C :fyyz 0.0499 -0.0013 0.0068 -0.0080 -0.0135 0.1065 0.0158
21 C :fzzz 0.0112 -0.0000 -0.0163 0.0354 0.0495 0.0149 -0.0000
22 C :fxxz 0.7705 -0.0272 0.0214 0.4005 -0.8191 2.2012 -0.0671
23 C :fyyz 0.7705 0.0272 0.0214 0.4005 -0.8191 2.2012 0.0671
24 C :fzzz 0.6503 -0.0000 -0.2437 0.5887 -0.5146 1.7578 -0.0000
25 C :g500 -0.0086 -0.0970 0.0090 -0.0048 -0.0153 -0.0209 -0.0450
26 C :g500 -0.0172 -0.0000 0.0179 -0.0096 -0.0305 -0.0419 -0.0000
27 C :g500 0.0174 -0.0999 -0.0080 -0.0357 -0.0851 0.0544 -0.0717
28 C :g500 -0.0086 0.0970 0.0090 -0.0048 -0.0153 -0.0209 0.0450
29 C :g500 0.0174 0.0999 -0.0080 -0.0357 -0.0851 0.0544 0.0717
30 C :g500 0.0168 0.0000 -0.0360 -0.0050 -0.0373 0.0406 0.0000
31 O :s -0.0118 -0.0000 0.0639 0.1154 -0.0273 0.0088 0.0000
32 O :s -0.0249 0.0000 -0.1015 0.2323 -0.0514 0.0308 0.0000
33 O :s 0.1212 0.0000 -0.5412 -1.9153 -0.2871 0.3229 -0.0000
34 O :s 3.4488 0.0000 1.4448 -5.6276 -1.8517 8.1453 0.0000
35 O :s 13.6398 0.0000 11.2312 18.3572 -18.0865 29.6260 0.0000
36 O :pz 0.2183 0.0000 -0.0279 -0.1452 0.0087 -0.4795 0.0000
37 O :pz 0.2731 0.0000 0.4159 -0.3028 -0.0242 0.6224 0.0000
38 O :pz -3.6779 -0.0000 -2.8239 2.2241 2.0955 -7.8847 -0.0000
39 O :pz -5.7495 -0.0000 0.6147 -4.0704 3.4350 -6.6150 -0.0000
40 O :dxx 0.0023 -0.0026 -0.0249 -0.0482 0.0050 -0.0077 0.0396
41 O :dyy 0.0023 0.0026 -0.0249 -0.0482 0.0050 -0.0077 -0.0396
42 O :dzz 0.0088 0.0000 -0.0301 -0.0419 0.0263 0.0051 -0.0000
43 O :dxx 0.0140 -0.0078 -0.0448 -0.1211 0.0068 0.0020 -0.1072
44 O :dyy 0.0140 0.0078 -0.0448 -0.1211 0.0068 0.0020 0.1072
45 O :dzz 0.0485 0.0000 0.0229 -0.3023 -0.2130 0.2162 -0.0000
46 O :dxx 0.1204 0.0018 -0.5125 -2.0639 0.0813 0.3233 0.6942
47 O :dyy 0.1204 -0.0018 -0.5125 -2.0639 0.0813 0.3233 -0.6942
48 O :dzz 0.7726 0.0000 -0.8100 -1.8943 0.3572 0.9661 0.0000
49 O :fxxz 0.0032 0.0013 0.0132 -0.0074 -0.0018 0.0135 0.0008
50 O :fyyz 0.0032 -0.0013 0.0132 -0.0074 -0.0018 0.0135 -0.0008
52 O :fxxz 0.1816 -0.0055 0.2298 -0.1829 -0.0956 0.3997 -0.0671
53 O :fyyz 0.1816 0.0055 0.2298 -0.1829 -0.0956 0.3997 0.0671
54 O :fzzz 0.1206 0.0000 0.2585 -0.1664 -0.1786 0.3860 0.0000
55 O :g500 -0.0014 -0.0002 -0.0078 -0.0189 -0.0002 -0.0031 0.0071
56 O :g500 -0.0027 0.0000 -0.0156 -0.0378 -0.0005 -0.0063 -0.0000
57 O :g500 0.0050 -0.0011 -0.0194 -0.0272 0.0052 0.0011 0.0173
58 O :g500 -0.0014 0.0002 -0.0078 -0.0189 -0.0002 -0.0031 -0.0071
59 O :g500 0.0050 0.0011 -0.0194 -0.0272 0.0052 0.0011 -0.0173
60 O :g500 0.0105 0.0000 -0.0078 -0.0155 0.0201 0.0062 0.0000
Orbital 15
1 C :s -0.0585
2 C :s -0.5367
3 C :s 5.1711
4 C :s -6.4181
5 C :s -1.3374
6 C :pz -0.6894
7 C :pz 1.9817
8 C :pz -7.5588
9 C :pz -1.0201
10 C :dxx -0.0115
11 C :dyy -0.0115
12 C :dzz 0.1631
13 C :dxx 0.3875
14 C :dyy 0.3875
15 C :dzz -0.7065
16 C :dxx 0.7154
17 C :dyy 0.7154
18 C :dzz -2.1172
21 C :fzzz -0.0821
22 C :fxxz 0.4119
23 C :fyyz 0.4119
24 C :fzzz -0.1755
27 C :g500 0.0909
29 C :g500 0.0909
30 C :g500 0.0280
32 O :s 0.2742
33 O :s 1.4654
34 O :s 3.3286
35 O :s 2.4915
36 O :pz -0.2123
37 O :pz 0.2323
38 O :pz -0.8062
39 O :pz 2.0698
40 O :dxx 0.0258
41 O :dyy 0.0258
42 O :dzz -0.0567
43 O :dxx 0.0659
44 O :dyy 0.0659
45 O :dzz 0.4164
46 O :dxx 1.4133
47 O :dyy 1.4133
48 O :dzz -1.3891
49 O :fxxz 0.0140
50 O :fyyz 0.0140
52 O :fxxz 0.1201
53 O :fyyz 0.1201
54 O :fzzz 0.4296
55 O :g500 0.0148
56 O :g500 0.0296
58 O :g500 0.0148
60 O :g500 -0.0406
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.6006 -0.1718 -0.5888 0.3306 -0.1824 1.2114 -0.0383
2 C :px -0.0266 -0.5956 0.8876 -0.6860 -0.0361 2.7811 -2.8574
3 C :px -0.1277 2.1581 -4.6994 0.1254 -3.0450 -13.0949 1.9914
4 C :px -0.1232 -1.7289 0.7054 -2.0502 -0.6670 0.7635 -1.4341
5 C :dxz 0.0303 0.0092 0.0374 -0.0104 -0.3119 0.0076 0.1338
6 C :dxz -0.0006 -0.0656 -0.2811 -0.5689 1.0684 -0.2125 -2.2936
7 C :dxz 0.0234 -0.1900 -0.1364 -1.3729 -2.8307 -0.6555 -2.0756
8 C :fxxx -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311
9 C :fxyy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311
10 C :fxzz 0.0072 -0.0158 0.0190 -0.0327 -0.0470 0.0503 -0.1396
11 C :fxxx -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793
12 C :fxyy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793
13 C :fxzz 0.0039 -0.2965 0.4038 -0.4149 -0.2074 1.2463 -1.4207
14 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837
15 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837
16 C :g500 0.0050 -0.0007 0.0165 -0.0036 -0.1795 -0.0054 0.0411
17 O :px 0.8170 0.3349 0.1876 -0.5768 0.4374 -0.0419 0.4437
18 O :px -0.0147 0.1012 0.2274 0.6140 -1.1170 0.0012 0.6287
19 O :px -0.0230 -0.2325 -0.6909 -1.5384 5.7173 0.3804 0.6340
20 O :px -0.0830 0.7376 1.3550 3.7281 1.8770 1.1975 3.3291
21 O :dxz -0.0068 -0.0016 0.0027 -0.0166 -0.0160 -0.0224 -0.0773
22 O :dxz -0.0299 0.0021 0.0370 0.0476 0.0152 -0.0026 0.0805
23 O :dxz -0.0225 -0.1492 -0.1437 -0.8896 -0.6896 -0.3891 -3.4004
24 O :fxxx 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168
25 O :fxyy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168
26 O :fxzz 0.0035 0.0030 0.0014 0.0106 -0.0105 0.0016 0.0222
27 O :fxxx -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599
28 O :fxyy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599
29 O :fxzz 0.0016 0.0648 0.1243 0.3799 -0.4047 0.0523 0.6573
30 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229
31 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229
32 O :g500 -0.0000 -0.0027 -0.0029 -0.0167 -0.0228 -0.0098 -0.0630
Orbital 8 9 10 11
1 C :px 0.0000 0.3192 0.2043 0.9105
2 C :px 0.0000 -0.4224 -1.2355 -2.6221
3 C :px -0.0000 -0.7172 1.5282 12.3778
4 C :px -0.0000 -0.3274 0.1788 -1.0143
5 C :dxz -0.0000 -0.6714 0.0328 0.3104
6 C :dxz 0.0000 3.4800 -1.2402 -1.7941
7 C :dxz 0.0000 -2.0430 0.1597 0.6349
8 C :fxxx 0.0234 -0.0114 0.0126 -0.0969
9 C :fxyy -0.0702 -0.0114 0.0126 -0.0969
10 C :fxzz 0.0000 -0.0895 -0.1695 -0.1004
11 C :fxxx -0.2153 -0.0900 -0.5570 -1.7067
12 C :fxyy 0.6460 -0.0900 -0.5570 -1.7067
13 C :fxzz 0.0000 -0.8632 0.3270 -1.7495
14 C :g500 -0.0042 -0.3068 0.0682 0.1485
15 C :g500 0.0127 -0.3068 0.0682 0.1485
16 C :g500 -0.0000 -0.4251 0.0721 0.1440
17 O :px -0.0000 -0.5649 -0.1927 0.0717
18 O :px 0.0000 -2.7881 -3.1212 0.7710
19 O :px -0.0000 12.4328 11.1131 -2.4299
20 O :px 0.0000 0.4205 -0.8039 -0.5415
21 O :dxz 0.0000 -0.0295 -0.0443 0.0172
22 O :dxz -0.0000 -0.1083 0.0979 -0.1177
23 O :dxz 0.0000 -0.5446 -1.4449 0.2117
24 O :fxxx -0.0004 -0.0473 -0.0464 0.0095
25 O :fxyy 0.0012 -0.0473 -0.0464 0.0095
26 O :fxzz 0.0000 -0.0298 -0.0244 0.0218
27 O :fxxx -0.0014 -1.2400 -1.3018 0.3160
28 O :fxyy 0.0042 -1.2400 -1.3018 0.3160
29 O :fxzz 0.0000 -1.2154 -1.1147 0.3479
30 O :g500 -0.0017 -0.0302 0.0013 0.0088
31 O :g500 0.0052 -0.0302 0.0013 0.0088
32 O :g500 0.0000 -0.0233 -0.0435 0.0047
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.6006 -0.1718 -0.5888 0.3306 -0.1824 1.2114 -0.0383
2 C :py -0.0266 -0.5956 0.8876 -0.6860 -0.0361 2.7811 -2.8574
3 C :py -0.1277 2.1581 -4.6994 0.1254 -3.0450 -13.0949 1.9914
4 C :py -0.1232 -1.7289 0.7054 -2.0502 -0.6670 0.7635 -1.4341
5 C :dyz 0.0303 0.0092 0.0374 -0.0104 -0.3119 0.0076 0.1338
6 C :dyz -0.0006 -0.0656 -0.2811 -0.5689 1.0684 -0.2125 -2.2936
7 C :dyz 0.0234 -0.1900 -0.1364 -1.3729 -2.8307 -0.6555 -2.0756
8 C :fxxy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311
9 C :fyyy -0.0008 -0.0150 0.0228 -0.0080 0.0065 0.0665 -0.0311
10 C :fyzz 0.0072 -0.0158 0.0190 -0.0327 -0.0470 0.0503 -0.1396
11 C :fxxy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793
12 C :fyyy -0.0006 -0.2537 0.4476 -0.1353 0.1453 1.3566 -0.6793
13 C :fyzz 0.0039 -0.2965 0.4038 -0.4149 -0.2074 1.2463 -1.4207
14 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837
15 C :g500 0.0033 0.0013 0.0178 0.0099 -0.1279 0.0054 0.0837
16 C :g500 0.0050 -0.0007 0.0165 -0.0036 -0.1795 -0.0054 0.0411
17 O :py 0.8170 0.3349 0.1876 -0.5768 0.4374 -0.0419 0.4437
18 O :py -0.0147 0.1012 0.2274 0.6140 -1.1170 0.0012 0.6287
19 O :py -0.0230 -0.2325 -0.6909 -1.5384 5.7173 0.3804 0.6340
20 O :py -0.0830 0.7376 1.3550 3.7281 1.8770 1.1975 3.3291
21 O :dyz -0.0068 -0.0016 0.0027 -0.0166 -0.0160 -0.0224 -0.0773
22 O :dyz -0.0299 0.0021 0.0370 0.0476 0.0152 -0.0026 0.0805
23 O :dyz -0.0225 -0.1492 -0.1437 -0.8896 -0.6896 -0.3891 -3.4004
24 O :fxxy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168
25 O :fyyy 0.0002 0.0023 0.0053 0.0133 -0.0177 0.0006 0.0168
26 O :fyzz 0.0035 0.0030 0.0014 0.0106 -0.0105 0.0016 0.0222
27 O :fxxy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599
28 O :fyyy -0.0014 0.0456 0.0982 0.2619 -0.5006 -0.0128 0.2599
29 O :fyzz 0.0016 0.0648 0.1243 0.3799 -0.4047 0.0523 0.6573
30 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229
31 O :g500 0.0010 -0.0001 -0.0025 -0.0079 -0.0171 -0.0092 -0.0229
32 O :g500 -0.0000 -0.0027 -0.0029 -0.0167 -0.0228 -0.0098 -0.0630
Orbital 8 9 10 11
1 C :py 0.0000 0.3192 0.2043 0.9105
2 C :py -0.0000 -0.4224 -1.2355 -2.6221
3 C :py -0.0000 -0.7172 1.5282 12.3778
4 C :py -0.0000 -0.3274 0.1788 -1.0143
5 C :dyz 0.0000 -0.6714 0.0328 0.3104
6 C :dyz -0.0000 3.4800 -1.2402 -1.7941
7 C :dyz -0.0000 -2.0430 0.1597 0.6349
8 C :fxxy -0.0702 -0.0114 0.0126 -0.0969
9 C :fyyy 0.0234 -0.0114 0.0126 -0.0969
10 C :fyzz 0.0000 -0.0895 -0.1695 -0.1004
11 C :fxxy 0.6460 -0.0900 -0.5570 -1.7067
12 C :fyyy -0.2153 -0.0900 -0.5570 -1.7067
13 C :fyzz -0.0000 -0.8632 0.3270 -1.7495
14 C :g500 0.0127 -0.3068 0.0682 0.1485
15 C :g500 -0.0042 -0.3068 0.0682 0.1485
16 C :g500 0.0000 -0.4251 0.0721 0.1440
17 O :py -0.0000 -0.5649 -0.1927 0.0717
18 O :py -0.0000 -2.7881 -3.1212 0.7710
19 O :py 0.0000 12.4328 11.1131 -2.4299
20 O :py 0.0000 0.4205 -0.8039 -0.5415
21 O :dyz -0.0000 -0.0295 -0.0443 0.0172
22 O :dyz 0.0000 -0.1083 0.0979 -0.1177
23 O :dyz -0.0000 -0.5446 -1.4449 0.2117
24 O :fxxy 0.0012 -0.0473 -0.0464 0.0095
25 O :fyyy -0.0004 -0.0473 -0.0464 0.0095
26 O :fyzz 0.0000 -0.0298 -0.0244 0.0218
27 O :fxxy 0.0042 -1.2400 -1.3018 0.3160
28 O :fyyy -0.0014 -1.2400 -1.3018 0.3160
29 O :fyzz 0.0000 -1.2154 -1.1147 0.3479
30 O :g500 0.0052 -0.0302 0.0013 0.0088
31 O :g500 -0.0017 -0.0302 0.0013 0.0088
32 O :g500 -0.0000 -0.0233 -0.0435 0.0047
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.4037 -0.1762 -1.1580 0.2708 -2.5075 1.0088 -0.1218
2 C :dxy -2.0838 0.9671 6.9730 -2.0057 11.4943 -5.1187 -0.8224
3 C :dxy 1.3079 -0.9025 -1.0126 -0.4571 -1.0790 -0.0159 -0.2906
4 C :fxyz -0.0026 -0.0315 0.0363 0.0180 -0.0769 -0.2433 -0.0682
5 C :fxyz 0.0544 -0.1342 -0.0993 -1.8744 0.1087 -0.4963 -1.2607
6 C :g500 0.1940 -0.0900 -0.5970 0.1484 -1.1998 0.5216 -0.0550
7 C :g500 0.1940 -0.0900 -0.5970 0.1484 -1.1998 0.5216 -0.0550
8 C :g500 0.1998 -0.1434 -0.5897 -0.0231 -1.2691 0.2466 -0.2231
9 O :dxy 0.0053 0.0791 -0.0193 0.0136 -0.0057 0.0098 0.0453
10 O :dxy 0.0156 -0.2143 0.1307 -0.0550 -0.3104 -0.8652 0.1043
11 O :dxy -0.0035 1.3884 -0.3994 1.8263 0.1712 1.4568 1.3797
12 O :fxyz -0.0027 0.0016 0.0003 0.0237 0.0137 0.0180 0.0916
13 O :fxyz 0.0110 -0.1342 -0.0143 -0.4417 -0.0683 -0.7863 -1.8132
14 O :g500 0.0005 0.0143 -0.0037 0.0066 -0.0071 -0.0180 0.0324
15 O :g500 0.0005 0.0143 -0.0037 0.0066 -0.0071 -0.0180 0.0324
16 O :g500 0.0021 0.0346 -0.0185 0.0512 -0.0100 0.0689 0.0807
Orbital 8 9 10
1 C :dxy -0.0000 -0.1437 -0.2946
2 C :dxy -0.0000 1.3856 5.4366
3 C :dxy -0.0000 0.2360 -0.1550
4 C :fxyz -0.0000 -0.3805 1.0901
5 C :fxyz 0.0000 1.2532 0.5810
6 C :g500 -0.2873 -0.1895 -0.6142
7 C :g500 0.2873 -0.1895 -0.6142
8 C :g500 0.0000 0.8298 0.1313
9 O :dxy 0.0000 -0.1078 -0.2122
10 O :dxy -0.0000 -0.0308 0.1207
11 O :dxy -0.0000 -1.0664 -0.8151
12 O :fxyz 0.0000 0.0604 -0.0763
13 O :fxyz 0.0000 0.7147 1.1847
14 O :g500 -0.0085 -0.0665 -0.1247
15 O :g500 0.0085 -0.0665 -0.1247
16 O :g500 0.0000 -0.2055 -0.1273
Total CPU time used in SIRIUS : 2.42 seconds
Total wall time used in SIRIUS : 0.84 seconds
Date and time (Linux) : Wed Jan 22 14:02:32 2020
Host name : nazare050.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -112.8801834237021922
Iter. 1: Coupled cluster CC2 energy : -112.8801036626417158
Iter. 2: Coupled cluster CC2 energy : -112.8824902311191352
Iter. 3: Coupled cluster CC2 energy : -112.8828012466480430
Iter. 4: Coupled cluster CC2 energy : -112.8827344599771010
Iter. 5: Coupled cluster CC2 energy : -112.8827333621974276
Iter. 6: Coupled cluster CC2 energy : -112.8827351346085237
Iter. 7: Coupled cluster CC2 energy : -112.8827351863441493
Iter. 8: Coupled cluster CC2 energy : -112.8827350929378213
Iter. 9: Coupled cluster CC2 energy : -112.8827350957395055
CC2 energy converged to within 0.10D-07 is -112.882735095740
Final 2-norm of the CC vector function: 4.94524428D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4560181234
Total MP2 energy: -112.8801834237
Total CC2 energy: -112.8827350957
+--------------------------------------------+
! 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: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4548741987 12.3777565885
2 0.4983195138 13.5599637491
3 0.6395611620 17.4033445036
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.427860897021120
@@ 1 2 -112.384415581949526
@@ 1 3 -112.243173933788825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3891 %
Double Excitation Contribution : 3.6109 %
||T1||/||T2|| : 5.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.969826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064293 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.071174 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.049514 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.066940 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.066940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3813 %
Double Excitation Contribution : 2.6187 %
||T1||/||T2|| : 6.0981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.970722 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.045241 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.085076 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.045784 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.043258 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.043258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0467 %
Double Excitation Contribution : 3.9533 %
||T1||/||T2|| : 4.9290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.948057 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.055769 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.080075 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.056033 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.067593 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.067593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196007
Printed all double excitations greater than 0.039766
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4245841356 11.5535220431
2 0.4615381044 12.5590906870
3 0.5788650716 15.7517198696
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.458150960144891
@@ 1 2 -112.421196991317188
@@ 1 3 -112.303870024117842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2633 %
Double Excitation Contribution (+/-): 0.1907 % / 0.5460 %
||T1||/||T2|| : 11.6080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.829821 |
| 1 1 | 2 5 | 222 | | 0.517883 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.018845 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.021292 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.025728 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.025728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1706 %
Double Excitation Contribution (+/-): 0.1847 % / 0.6447 %
||T1||/||T2|| : 10.9351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.510298 |
| 1 1 | 2 5 | 222 | | 0.821837 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.040622 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.023435 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.019426 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.018920 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.019426 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.018920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2631 %
Double Excitation Contribution (+/-): 0.2882 % / 0.4487 %
||T1||/||T2|| : 11.6065
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 | 276 | | -0.520773 |
| 2 2 | 2 1 | 277 | | -0.387743 |
| 2 2 | 3 1 | 278 | | 0.208163 |
| 3 3 | 1 1 | 307 | | -0.520773 |
| 3 3 | 2 1 | 308 | | -0.387743 |
| 3 3 | 3 1 | 309 | | 0.208163 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.019807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017168
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4130889397 11.2407218509
2 0.5296462198 14.4124067824
3 0.6349381377 17.2775456150
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.469646156045826
@@ 2 2 -112.353088875936109
@@ 2 3 -112.247796958019947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4889 %
Double Excitation Contribution : 3.5111 %
||T1||/||T2|| : 5.2423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.927285 |
| 2 1 | 2 5 | 126 | | 0.269895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.048385 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.046272 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.058802 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.074117 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.050070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196458
Printed all double excitations greater than 0.037476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1233 %
Double Excitation Contribution : 2.8767 %
||T1||/||T2|| : 5.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.287429 |
| 2 1 | 2 5 | 126 | | 0.916610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.055557 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.045229 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.056974 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.042522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197102
Printed all double excitations greater than 0.033922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1718 %
Double Excitation Contribution : 4.8282 %
||T1||/||T2|| : 4.4398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.854816 |
| 2 1 | 2 4 | 95 | | 0.389370 |
| 2 1 | 3 4 | 96 | | -0.199781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.044352 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059710 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.053023 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.070606 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.046135 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.055016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195112
Printed all double excitations greater than 0.043946
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3331615810 9.0657877841
2 0.4986867056 13.5699555478
3 0.5977043286 16.2643621295
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.549573514756105
@@ 2 2 -112.384048390091195
@@ 2 3 -112.285030767138366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4364 %
Double Excitation Contribution (+/-): 0.1293 % / 0.4343 %
||T1||/||T2|| : 13.2825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.792506 |
| 2 1 | 2 5 | 126 | | 0.547135 |
| 2 1 | 3 5 | 127 | | -0.241147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.017449 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.015206 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.020225 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.015353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1409 %
Double Excitation Contribution (+/-): 0.1949 % / 0.6643 %
||T1||/||T2|| : 10.7423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.578054 |
| 2 1 | 2 5 | 126 | | 0.784334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023657 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.018562 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022284 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023908 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5630 %
Double Excitation Contribution (+/-): 0.4306 % / 1.0064 %
||T1||/||T2|| : 8.2819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.792633 |
| 2 1 | 2 4 | 95 | | -0.523838 |
| 2 1 | 3 4 | 96 | | 0.236888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.026163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023975
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4130889397 11.2407218509
2 0.5296462198 14.4124067824
3 0.6349381377 17.2775456150
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.469646156045826
@@ 3 2 -112.353088875936450
@@ 3 3 -112.247796958019933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4889 %
Double Excitation Contribution : 3.5111 %
||T1||/||T2|| : 5.2423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.927285 |
| 3 1 | 2 5 | 126 | | 0.269895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.046272 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.048385 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.058802 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.074117 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.050070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196458
Printed all double excitations greater than 0.037476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1233 %
Double Excitation Contribution : 2.8767 %
||T1||/||T2|| : 5.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.287429 |
| 3 1 | 2 5 | 126 | | 0.916610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.042522 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.055557 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.045229 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.056974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197102
Printed all double excitations greater than 0.033922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1718 %
Double Excitation Contribution : 4.8282 %
||T1||/||T2|| : 4.4398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.854816 |
| 3 1 | 2 4 | 95 | | 0.389370 |
| 3 1 | 3 4 | 96 | | -0.199781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.044352 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.070606 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.046135 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.055016 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.059710 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.053023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195112
Printed all double excitations greater than 0.043946
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3331615810 9.0657877841
2 0.4986867056 13.5699555478
3 0.5977043286 16.2643621295
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.549573514756091
@@ 3 2 -112.384048390091479
@@ 3 3 -112.285030767138352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4364 %
Double Excitation Contribution (+/-): 0.1293 % / 0.4343 %
||T1||/||T2|| : 13.2825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.792506 |
| 3 1 | 2 5 | 126 | | 0.547135 |
| 3 1 | 3 5 | 127 | | -0.241147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.017449 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.015206 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.020225 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.015353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1409 %
Double Excitation Contribution (+/-): 0.1949 % / 0.6643 %
||T1||/||T2|| : 10.7423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.578054 |
| 3 1 | 2 5 | 126 | | 0.784334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.018562 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023657 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022284 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023908 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5630 %
Double Excitation Contribution (+/-): 0.4306 % / 1.0064 %
||T1||/||T2|| : 8.2819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.792633 |
| 3 1 | 2 4 | 95 | | -0.523838 |
| 3 1 | 3 4 | 96 | | 0.236888 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.026163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023975
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6371655918 17.3381577231
2 0.6444335531 17.5359290104
3 0.7379730650 20.0812686071
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.245569503968440
@@ 4 2 -112.238301542668438
@@ 4 3 -112.144762030783397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1732 %
Double Excitation Contribution : 2.8268 %
||T1||/||T2|| : 5.8631
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 | 112 | | 0.567503 |
| 2 3 | 2 1 | 113 | | 0.358826 |
| 3 2 | 1 1 | 81 | | -0.567503 |
| 3 2 | 2 1 | 82 | | -0.358826 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.007678 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.007678 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.008190 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.008190 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.007364 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010170 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.013885 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.007167 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.010621 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.008042 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.007364 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010170 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.013885 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.007167 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.010621 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008042 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.007364 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.013885 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.010621 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.010170 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.007167 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008042 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007364 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.013885 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.010621 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010170 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.007167 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.008042 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.007862 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.015159 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.013748 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.007869 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011552 |
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | -0.007091 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.017779 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.009717 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.007862 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.010009 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.012036 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.012192 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.029445 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.008210 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.024764 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.008015 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009921 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.014971 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.011002 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.015810 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.007513 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.012651 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.011002 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013163 |
| 4 1 1 1 | 8 32 2 4 | 24 197 | 78932 | 0.007212 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008396 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.007862 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010009 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.012036 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.012192 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.029445 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.008210 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.024764 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.008015 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009921 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.007056 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.006771 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.007082 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.007899 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008396 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.006771 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015159 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.013748 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.007869 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011552 |
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | 0.007091 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.029445 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.027405 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.007286 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.012424 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.012651 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.011002 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013163 |
| 3 1 2 1 | 25 50 1 5 | 105 270 | 89379 | -0.007212 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.007862 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.029445 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.027405 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.007286 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.012424 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.007056 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.007082 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.007899 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.017779 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.009717 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.014971 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.011002 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.015810 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.007513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197153
Printed all double excitations greater than 0.006725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7786 %
Double Excitation Contribution : 3.2214 %
||T1||/||T2|| : 5.4811
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 | 112 | | 0.579527 |
| 2 3 | 2 1 | 113 | | 0.344687 |
| 3 2 | 1 1 | 81 | | 0.579527 |
| 3 2 | 2 1 | 82 | | 0.344687 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | 0.009892 |
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.010382 |
| 3 2 1 1 | 1 1 5 3 | 125 63 | 14137 | -0.007713 |
| 3 2 1 1 | 2 2 4 3 | 95 64 | 14333 | -0.007205 |
| 3 2 1 1 | 1 1 4 4 | 94 94 | 21112 | 0.012819 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.011015 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.010382 |
| 3 2 1 1 | 2 2 3 4 | 64 95 | 21308 | -0.007205 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | 0.011015 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 21339 | 0.008246 |
| 3 2 1 1 | 1 1 3 5 | 63 125 | 28087 | -0.007713 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.024513 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.021032 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010621 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021032 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.015270 |
| 3 2 1 1 | 3 2 5 5 | 127 126 | 28377 | 0.007292 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.010621 |
| 3 2 1 1 | 2 3 5 5 | 126 127 | 28602 | 0.007292 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007474 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010338 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.014089 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010600 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.007822 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.008491 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.008491 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007474 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.014089 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.010600 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010338 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.007822 |
| 4 1 2 2 | 4 20 1 1 | 159 175 | 39483 | 0.009713 |
| 1 1 3 2 | 40 1 1 1 | 211 156 | 35241 | 0.009381 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.015919 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014376 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.008254 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.012054 |
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.007427 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.018905 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.010090 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008045 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010320 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.012735 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.012668 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.031732 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.008721 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.025184 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.007528 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.010413 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.015118 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.011046 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015392 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | 0.007276 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.013025 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.012759 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.013756 |
| 4 1 1 1 | 8 32 2 4 | 24 197 | 78932 | -0.007412 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008742 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008045 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010320 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.012735 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.012668 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.031732 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.008721 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.025184 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.007528 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.010413 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.007427 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.007709 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.008742 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.007427 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015919 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014376 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.008254 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.012054 |
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | 0.007427 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.035433 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.008588 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.029509 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.007947 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.012899 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.013025 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.012759 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013756 |
| 3 1 2 1 | 25 50 1 5 | 105 270 | 89379 | -0.007412 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.035433 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.008588 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.029509 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.007947 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012899 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.007709 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.018905 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.010090 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.015118 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.011046 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.015392 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.007276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196752
Printed all double excitations greater than 0.007179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5292 %
Double Excitation Contribution : 3.4708 %
||T1||/||T2|| : 5.2737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.968171 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.057477 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.059569 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.062177 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.042989 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.052451 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.042267 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.042267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196499
Printed all double excitations greater than 0.037260
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 65
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6084212764 16.5559851125
2 0.6368192061 17.3287320895
3 0.7242384188 19.7075298730
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.274313819382812
@@ 4 2 -112.245915889637786
@@ 4 3 -112.158496676961420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2093 %
Double Excitation Contribution (+/-): 0.2110 % / 0.5797 %
||T1||/||T2|| : 11.2015
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 | 112 | | 0.542569 |
| 2 3 | 2 1 | 113 | | 0.377694 |
| 3 2 | 1 1 | 81 | | 0.542569 |
| 3 2 | 2 1 | 82 | | 0.377694 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.003846 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.003638 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004733 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004870 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004256 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.003790 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.003653 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004870 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004256 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.003790 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004733 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.003653 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.003638 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.003846 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.003957 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.003941 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006699 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006839 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005163 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006240 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.003649 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.003559 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004548 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005287 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.005704 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.007767 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.004949 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.004514 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.003683 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005351 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004754 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.003998 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.005286 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004531 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.005594 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011265 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009891 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010801 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005793 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.003593 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004552 |
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.004379 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.007343 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004512 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007636 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.006219 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005401 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006739 |
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.004153 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004002 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.003865 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.003683 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005351 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004754 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.003998 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.005286 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004531 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.005594 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011265 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010801 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004552 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004088 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009891 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005793 |
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | -0.004153 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.003584 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.003930 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004002 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.003865 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006699 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006839 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005163 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006240 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.003649 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.003559 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004548 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005287 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013024 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.012833 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.003709 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005709 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.006219 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005401 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006739 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.003941 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013024 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.012833 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.003709 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.005709 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004088 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.003584 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.003930 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.005704 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.007767 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.004949 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004514 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.007343 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004512 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007636 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.003593 |
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.004379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.003557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9824 %
Double Excitation Contribution (+/-): 0.2540 % / 0.7636 %
||T1||/||T2|| : 9.8626
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 | 112 | | -0.573261 |
| 2 3 | 2 1 | 113 | | -0.361091 |
| 3 2 | 1 1 | 81 | | 0.573261 |
| 3 2 | 2 1 | 82 | | 0.361091 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | -0.004883 |
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.005178 |
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.006298 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | -0.005513 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | 0.005178 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | -0.005513 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | (-) 21339 | -0.004265 |
| 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005169 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.012175 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010483 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005347 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.010483 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.007857 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.005347 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004174 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004174 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.004174 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.004174 |
| 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | 0.004858 |
| 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | -0.004858 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007468 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007656 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005763 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006943 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.004048 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005039 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005834 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.006170 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.008979 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005192 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.004905 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005381 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005052 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.004512 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.006081 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004710 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006157 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013023 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.011556 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011691 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.006881 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005044 |
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.004897 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.007449 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004658 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007475 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.006440 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.006449 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007093 |
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.004607 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.004365 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.004240 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.005381 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.005052 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.004512 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.006081 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004710 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006157 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.013023 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011691 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.005044 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011556 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.006881 |
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.004607 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004365 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004240 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.007468 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.007656 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.005763 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.006943 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.004048 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.005039 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.005834 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.016713 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.004060 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.014653 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004263 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006239 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006440 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.006449 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007093 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.016713 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.004060 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014653 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004263 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006239 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006170 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.008979 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005192 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.004905 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.007449 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.004658 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007475 |
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | -0.004897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.004035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2632 %
Double Excitation Contribution (+/-): 0.1492 % / 0.5876 %
||T1||/||T2|| : 11.6069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.979077 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.021851 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.027621 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.020284 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.020884 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.020884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017168
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -112.8827350957395055
Iter. 1: Coupled cluster CCSD energy : -112.8846028578355458
Iter. 2: Coupled cluster CCSD energy : -112.8901126977982869
Iter. 3: Coupled cluster CCSD energy : -112.8902290686323653
Iter. 4: Coupled cluster CCSD energy : -112.8901849349089730
Iter. 5: Coupled cluster CCSD energy : -112.8901949051351181
Iter. 6: Coupled cluster CCSD energy : -112.8901941206576964
Iter. 7: Coupled cluster CCSD energy : -112.8901939417573175
Iter. 8: Coupled cluster CCSD energy : -112.8901937931656647
Iter. 9: Coupled cluster CCSD energy : -112.8901937808834504
Iter. 10: Coupled cluster CCSD energy : -112.8901937746777975
CCSD energy converged to within 0.10D-07 is -112.890193774678
Final 2-norm of the CC vector function: 3.56565645D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4560181234
Total RSTAR energy: -112.8827350957
Total CCSD energy: -112.8901937747
+--------------------------------------------+
! 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: 118745
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 0.4538914074 12.3510134775
2 0.4951227918 13.4729765179
3 0.6390461347 17.3893299002
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.436302367236834
@@ 1 2 -112.395070982911562
@@ 1 3 -112.251147639941664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1130 %
Double Excitation Contribution : 4.8870 %
||T1||/||T2|| : 4.4116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.963023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063099 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.080967 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.062369 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.075647 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.075647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195052
Printed all double excitations greater than 0.044213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0012 %
Double Excitation Contribution : 3.9988 %
||T1||/||T2|| : 4.8997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.963486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.055360 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.099835 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.072490 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.047044 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.047044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7950 %
Double Excitation Contribution : 5.2050 %
||T1||/||T2|| : 4.2676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.942907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.055269 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.088571 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.067871 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.076501 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.076501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.194725
Printed all double excitations greater than 0.045629
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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 0.4238876804 11.5345705342
2 0.4607228726 12.5369071016
3 0.5726502732 15.5826066021
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.466306094240693
@@ 1 2 -112.429470902040990
@@ 1 3 -112.317543501472656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0271 %
Double Excitation Contribution (+/-): 0.1831 % / 0.7898 %
||T1||/||T2|| : 10.0889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.832259 |
| 1 1 | 2 5 | 222 | | 0.511310 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.020161 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.024275 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.030535 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.030535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9243 %
Double Excitation Contribution (+/-): 0.1569 % / 0.9188 %
||T1||/||T2|| : 9.5896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.503720 |
| 1 1 | 2 5 | 222 | | 0.823108 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.044980 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.028335 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.022065 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.022001 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.022065 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.022001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1359 %
Double Excitation Contribution (+/-): 0.2911 % / 0.5730 %
||T1||/||T2|| : 10.7109
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 | 276 | | -0.517087 |
| 2 2 | 2 1 | 277 | | -0.392469 |
| 2 2 | 3 1 | 278 | | 0.213379 |
| 3 3 | 1 1 | 307 | | -0.517087 |
| 3 3 | 2 1 | 308 | | -0.392469 |
| 3 3 | 3 1 | 309 | | 0.213379 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | -0.007467 |
| 2 1 2 1 | 2 1 1 4 | 277 166 | (+) 38392 | -0.003841 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (+) 38118 | 0.003923 |
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.004683 |
| 2 1 2 1 | 1 8 1 4 | 276 173 | (-) 38123 | 0.004195 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.007465 |
| 2 1 2 1 | 3 1 1 5 | 278 221 | (-) 38724 | -0.004732 |
| 2 1 2 1 | 5 1 1 5 | 280 221 | (-) 39281 | -0.003725 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (+) 38172 | 0.005406 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | (-) 38172 | -0.007732 |
| 2 1 2 1 | 5 2 1 5 | 280 222 | (+) 39282 | 0.003992 |
| 2 1 2 1 | 5 2 1 5 | 280 222 | (-) 39282 | -0.003863 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (+) 38173 | -0.005490 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | (-) 38173 | 0.004009 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (+) 38449 | -0.004676 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (+) 38175 | -0.005232 |
| 2 1 2 1 | 1 5 1 5 | 276 225 | (-) 38175 | 0.005585 |
| 2 1 2 1 | 2 5 1 5 | 277 225 | (+) 38451 | -0.004669 |
| 2 1 2 1 | 2 5 1 5 | 277 225 | (-) 38451 | 0.004792 |
| 2 1 2 1 | 1 7 1 5 | 276 227 | (-) 38177 | -0.005555 |
| 2 1 2 1 | 5 7 1 5 | 280 227 | (-) 39287 | -0.005048 |
| 2 1 2 1 | 1 8 1 5 | 276 228 | (+) 38178 | 0.004776 |
| 2 1 2 1 | 1 8 1 5 | 276 228 | (-) 38178 | -0.005572 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | -0.007467 |
| 3 1 3 1 | 2 1 1 4 | 308 166 | (+) 47444 | -0.003841 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (+) 47139 | 0.003923 |
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.004683 |
| 3 1 3 1 | 1 8 1 4 | 307 173 | (-) 47144 | 0.004195 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.007465 |
| 3 1 3 1 | 3 1 1 5 | 309 221 | (-) 47807 | -0.004732 |
| 3 1 3 1 | 5 1 1 5 | 311 221 | (-) 48426 | -0.003725 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (+) 47193 | 0.005406 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | (-) 47193 | -0.007732 |
| 3 1 3 1 | 5 2 1 5 | 311 222 | (+) 48427 | 0.003992 |
| 3 1 3 1 | 5 2 1 5 | 311 222 | (-) 48427 | -0.003863 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (+) 47194 | -0.005490 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | (-) 47194 | 0.004009 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (+) 47501 | -0.004676 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (+) 47196 | -0.005232 |
| 3 1 3 1 | 1 5 1 5 | 307 225 | (-) 47196 | 0.005585 |
| 3 1 3 1 | 2 5 1 5 | 308 225 | (+) 47503 | -0.004669 |
| 3 1 3 1 | 2 5 1 5 | 308 225 | (-) 47503 | 0.004792 |
| 3 1 3 1 | 1 7 1 5 | 307 227 | (-) 47198 | -0.005555 |
| 3 1 3 1 | 5 7 1 5 | 311 227 | (-) 48432 | -0.005048 |
| 3 1 3 1 | 1 8 1 5 | 307 228 | (+) 47199 | 0.004776 |
| 3 1 3 1 | 1 8 1 5 | 307 228 | (-) 47199 | -0.005572 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | (-) 38502 | 0.004085 |
| 2 2 2 2 | 3 1 1 1 | 278 276 | (-) 38779 | 0.010040 |
| 2 2 2 2 | 4 1 1 1 | 279 276 | (-) 39057 | -0.005038 |
| 2 2 2 2 | 6 1 1 1 | 281 276 | (-) 39616 | -0.004796 |
| 2 2 2 2 | 8 1 1 1 | 283 276 | (-) 40179 | 0.004061 |
| 2 2 2 2 | 3 2 1 1 | 278 277 | (-) 38780 | 0.006015 |
| 2 2 2 2 | 4 2 1 1 | 279 277 | (-) 39058 | -0.004469 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.018076 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (+) 47554 | -0.009035 |
| 3 2 3 2 | 3 1 1 1 | 309 276 | (+) 47862 | 0.010199 |
| 3 2 3 2 | 3 1 1 1 | 309 276 | (-) 47862 | 0.007640 |
| 3 2 3 2 | 4 1 1 1 | 310 276 | (-) 48171 | -0.004056 |
| 3 2 3 2 | 6 1 1 1 | 312 276 | (+) 48792 | -0.004076 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (+) 47248 | -0.009035 |
| 3 2 3 2 | 2 2 1 1 | 308 277 | (+) 47555 | -0.009859 |
| 3 2 3 2 | 3 2 1 1 | 309 277 | (+) 47863 | 0.008679 |
| 3 2 3 2 | 3 2 1 1 | 309 277 | (-) 47863 | 0.004034 |
| 3 2 3 2 | 6 2 1 1 | 312 277 | (+) 48793 | -0.004401 |
| 3 2 3 2 | 1 3 1 1 | 307 278 | (+) 47249 | 0.010199 |
| 3 2 3 2 | 1 3 1 1 | 307 278 | (-) 47249 | -0.007640 |
| 3 2 3 2 | 2 3 1 1 | 308 278 | (+) 47556 | 0.008679 |
| 3 2 3 2 | 2 3 1 1 | 308 278 | (-) 47556 | -0.004034 |
| 3 2 3 2 | 1 4 1 1 | 307 279 | (-) 47250 | 0.004056 |
| 3 2 3 2 | 5 5 1 1 | 311 280 | (+) 48485 | -0.003765 |
| 3 2 3 2 | 1 6 1 1 | 307 281 | (+) 47252 | -0.004076 |
| 3 2 3 2 | 2 6 1 1 | 308 281 | (+) 47559 | -0.004401 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | (-) 47585 | 0.004085 |
| 3 3 3 3 | 3 1 1 1 | 309 307 | (-) 47893 | 0.010040 |
| 3 3 3 3 | 4 1 1 1 | 310 307 | (-) 48202 | -0.005038 |
| 3 3 3 3 | 6 1 1 1 | 312 307 | (-) 48823 | -0.004796 |
| 3 3 3 3 | 8 1 1 1 | 314 307 | (-) 49448 | 0.004061 |
| 3 3 3 3 | 3 2 1 1 | 309 308 | (-) 47894 | 0.006015 |
| 3 3 3 3 | 4 2 1 1 | 310 308 | (-) 48203 | -0.004469 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | (-) 64953 | 0.006097 |
| 1 2 2 1 | 9 1 1 3 | 164 63 | (-) 70382 | -0.004823 |
| 1 2 2 1 | 9 2 1 3 | 164 64 | (-) 70383 | -0.003965 |
| 1 2 2 1 | 4 1 1 5 | 159 125 | (-) 69639 | 0.008290 |
| 1 2 2 1 | 5 1 1 5 | 160 125 | (-) 69798 | -0.003746 |
| 1 2 2 1 | 11 1 1 5 | 166 125 | (-) 70773 | 0.004736 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | (-) 69325 | 0.006390 |
| 1 2 2 1 | 4 2 1 5 | 159 126 | (-) 69640 | 0.007787 |
| 1 2 2 1 | 11 2 1 5 | 166 126 | (-) 70774 | 0.005441 |
| 1 2 2 1 | 4 3 1 5 | 159 127 | (-) 69641 | -0.005368 |
| 4 2 3 1 | 2 1 1 3 | 212 63 | (-) 79382 | -0.004823 |
| 4 2 3 1 | 2 2 1 3 | 212 64 | (-) 79383 | -0.003965 |
| 4 2 3 1 | 1 1 1 5 | 211 125 | (-) 79233 | -0.008290 |
| 4 2 3 1 | 3 1 1 5 | 213 125 | (-) 79656 | -0.004736 |
| 4 2 3 1 | 1 2 1 5 | 211 126 | (-) 79234 | -0.007787 |
| 4 2 3 1 | 3 2 1 5 | 213 126 | (-) 79657 | -0.005441 |
| 4 2 3 1 | 1 3 1 5 | 211 127 | (-) 79235 | 0.005368 |
| 4 1 3 2 | 1 4 1 1 | 211 159 | (+) 79267 | 0.004808 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | (-) 90604 | 0.006097 |
| 4 3 2 1 | 2 1 1 3 | 157 63 | (-) 94913 | -0.004823 |
| 4 3 2 1 | 2 2 1 3 | 157 64 | (-) 94914 | -0.003965 |
| 4 3 2 1 | 1 1 1 5 | 156 125 | (-) 94819 | -0.008290 |
| 4 3 2 1 | 3 1 1 5 | 158 125 | (-) 95132 | -0.004736 |
| 4 3 2 1 | 1 2 1 5 | 156 126 | (-) 94820 | -0.007787 |
| 4 3 2 1 | 3 2 1 5 | 158 126 | (-) 95133 | -0.005441 |
| 4 3 2 1 | 1 3 1 5 | 156 127 | (-) 94821 | 0.005368 |
| 1 3 3 1 | 9 1 1 3 | 180 63 | (-) 98777 | 0.004823 |
| 1 3 3 1 | 9 2 1 3 | 180 64 | (-) 98778 | 0.003965 |
| 1 3 3 1 | 4 1 1 5 | 175 125 | (-) 97954 | -0.008290 |
| 1 3 3 1 | 5 1 1 5 | 176 125 | (-) 98129 | -0.003746 |
| 1 3 3 1 | 11 1 1 5 | 182 125 | (-) 99200 | -0.004736 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | (-) 97608 | 0.006390 |
| 1 3 3 1 | 4 2 1 5 | 175 126 | (-) 97955 | -0.007787 |
| 1 3 3 1 | 11 2 1 5 | 182 126 | (-) 99201 | -0.005441 |
| 1 3 3 1 | 4 3 1 5 | 175 127 | (-) 97956 | 0.005368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.003718
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.4098099222 11.1514952455
2 0.5286252673 14.3846252513
3 0.6397725405 17.4090964053
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.480383852497198
@@ 2 2 -112.361568507388256
@@ 2 3 -112.250421234221406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9461 %
Double Excitation Contribution : 5.0539 %
||T1||/||T2|| : 4.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.918872 |
| 2 1 | 2 5 | 126 | | 0.271195 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.058914 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.053248 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.063430 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.085904 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.064292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0646 %
Double Excitation Contribution : 3.9354 %
||T1||/||T2|| : 4.9407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.287752 |
| 2 1 | 2 5 | 126 | | 0.910985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041318 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.072045 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.042069 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.065408 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.040840 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.050459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196025
Printed all double excitations greater than 0.039676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5610 %
Double Excitation Contribution : 5.4390 %
||T1||/||T2|| : 4.1696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.831924 |
| 2 1 | 2 4 | 95 | | 0.418552 |
| 2 1 | 3 4 | 96 | | -0.215179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.050665 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.066455 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.048306 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.051546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194485
Printed all double excitations greater than 0.046643
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.3321088278 9.0371409120
2 0.4962274742 13.5030364569
3 0.6003757031 16.3370539282
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.558084946906774
@@ 2 2 -112.393966300443253
@@ 2 3 -112.289818071549277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2164 %
Double Excitation Contribution (+/-): 0.1209 % / 0.6627 %
||T1||/||T2|| : 11.2522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.792490 |
| 2 1 | 2 5 | 126 | | 0.545187 |
| 2 1 | 3 5 | 127 | | -0.241336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.021965 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019064 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025940 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.020318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8088 %
Double Excitation Contribution (+/-): 0.1811 % / 1.0101 %
||T1||/||T2|| : 9.1077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.575716 |
| 2 1 | 2 5 | 126 | | 0.784104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.031062 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.026978 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030930 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025533 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.022676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5444 %
Double Excitation Contribution (+/-): 0.3296 % / 1.1260 %
||T1||/||T2|| : 8.2280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.773616 |
| 2 1 | 2 4 | 95 | | -0.541937 |
| 2 1 | 3 4 | 96 | | 0.249612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.005779 |
| 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | -0.006446 |
| 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | -0.006098 |
| 2 1 1 1 | 23 30 2 3 | 54 140 | (+) 31468 | -0.005082 |
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.018539 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.008637 |
| 2 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | 0.010104 |
| 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.015079 |
| 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | 0.006384 |
| 2 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | 0.009675 |
| 2 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.012085 |
| 2 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.006571 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.006314 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.006349 |
| 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.005279 |
| 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.006648 |
| 2 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.005494 |
| 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | -0.007339 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.016937 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.023571 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | -0.011549 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.018945 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.016218 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.021544 |
| 2 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.007797 |
| 2 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.012713 |
| 2 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | 0.005209 |
| 2 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | -0.007638 |
| 2 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005262 |
| 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.010778 |
| 2 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | 0.009181 |
| 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.005575 |
| 2 1 1 1 | 8 32 2 3 | 39 142 | (-) 31905 | 0.005657 |
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.009528 |
| 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.015465 |
| 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | -0.013946 |
| 2 1 1 1 | 29 32 3 3 | 91 142 | (+) 31957 | -0.005412 |
| 2 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008611 |
| 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.006779 |
| 2 1 1 1 | 2 32 4 3 | 95 142 | (-) 31961 | -0.005748 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | -0.010146 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.015279 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | -0.010950 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.017194 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | 0.010051 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | -0.014606 |
| 2 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | -0.005364 |
| 2 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | 0.008980 |
| 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.006135 |
| 2 1 1 1 | 2 32 5 3 | 126 142 | (-) 31992 | -0.005622 |
| 2 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.006909 |
| 2 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | -0.007437 |
| 2 1 1 1 | 4 34 1 3 | 4 144 | (-) 32322 | -0.004948 |
| 2 1 1 1 | 5 34 1 3 | 5 144 | (+) 32323 | 0.006301 |
| 2 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | -0.008976 |
| 2 1 1 1 | 22 35 3 3 | 84 145 | (-) 32628 | -0.004932 |
| 2 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.007443 |
| 2 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.006858 |
| 2 1 1 1 | 19 38 3 3 | 81 148 | (-) 33303 | 0.005952 |
| 2 1 1 1 | 14 41 3 3 | 76 151 | (-) 33976 | 0.004998 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.006659 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.005153 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.007051 |
| 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.010019 |
| 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.009320 |
| 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | -0.005595 |
| 2 1 1 1 | 29 21 5 4 | 153 186 | (+) 41963 | -0.005115 |
| 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.009036 |
| 2 1 1 1 | 30 23 1 4 | 30 188 | (+) 42292 | 0.004845 |
| 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.009272 |
| 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.007452 |
| 2 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | -0.006060 |
| 2 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.006665 |
| 2 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | -0.005297 |
| 2 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | 0.006255 |
| 1 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | 0.005175 |
| 1 1 2 1 | 29 39 1 2 | 184 94 | (-) 21202 | -0.007018 |
| 1 1 2 1 | 32 39 1 2 | 187 94 | (-) 21205 | 0.005290 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.018222 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | 0.016102 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.013613 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.019861 |
| 1 1 2 1 | 51 30 1 3 | 206 140 | (+) 31620 | -0.008903 |
| 1 1 2 1 | 51 30 1 3 | 206 140 | (-) 31620 | 0.011980 |
| 1 1 2 1 | 55 30 1 3 | 210 140 | (+) 31624 | 0.007243 |
| 1 1 2 1 | 55 30 1 3 | 210 140 | (-) 31624 | -0.007078 |
| 1 1 2 1 | 49 31 1 3 | 204 141 | (-) 31844 | 0.011722 |
| 1 1 2 1 | 53 31 1 3 | 208 141 | (-) 31848 | 0.006703 |
| 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | 0.009035 |
| 1 1 2 1 | 45 33 1 3 | 200 143 | (-) 32292 | -0.007017 |
| 4 1 3 1 | 3 31 1 3 | 213 141 | (-) 31853 | 0.006143 |
| 4 1 3 1 | 6 31 1 3 | 216 141 | (-) 31856 | 0.007474 |
| 4 1 3 1 | 10 31 1 3 | 220 141 | (-) 31860 | 0.004834 |
| 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.010019 |
| 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009272 |
| 4 3 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.006255 |
| 4 3 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | -0.006060 |
| 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.005279 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.006006 |
| 4 1 1 3 | 15 7 3 1 | 47 178 | (-) 101343 | 0.006657 |
| 4 1 1 3 | 16 7 3 1 | 48 178 | (-) 101344 | -0.005837 |
| 4 1 1 3 | 1 7 4 1 | 49 178 | (-) 101345 | 0.005587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.004826
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
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 0.4098099222 11.1514952455
2 0.5286252673 14.3846252513
3 0.6397725405 17.4090964053
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.480383852497198
@@ 3 2 -112.361568507388327
@@ 3 3 -112.250421234221392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9461 %
Double Excitation Contribution : 5.0539 %
||T1||/||T2|| : 4.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.918872 |
| 3 1 | 2 5 | 126 | | 0.271195 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.053248 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.058914 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.063430 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.085904 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.064292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0646 %
Double Excitation Contribution : 3.9354 %
||T1||/||T2|| : 4.9407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.287752 |
| 3 1 | 2 5 | 126 | | 0.910985 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041318 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.050459 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.072045 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.042069 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.065408 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.040840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.196025
Printed all double excitations greater than 0.039676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5610 %
Double Excitation Contribution : 5.4390 %
||T1||/||T2|| : 4.1696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.831924 |
| 3 1 | 2 4 | 95 | | 0.418552 |
| 3 1 | 3 4 | 96 | | -0.215179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066455 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.048306 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.051546 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.050665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194485
Printed all double excitations greater than 0.046643
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
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 0.3321088278 9.0371409120
2 0.4962274742 13.5030364569
3 0.6003757031 16.3370539282
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.558084946906746
@@ 3 2 -112.393966300443310
@@ 3 3 -112.289818071549263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2164 %
Double Excitation Contribution (+/-): 0.1209 % / 0.6627 %
||T1||/||T2|| : 11.2522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.792490 |
| 3 1 | 2 5 | 126 | | 0.545187 |
| 3 1 | 3 5 | 127 | | -0.241336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.021965 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019064 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025940 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.020318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8088 %
Double Excitation Contribution (+/-): 0.1811 % / 1.0101 %
||T1||/||T2|| : 9.1077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.575716 |
| 3 1 | 2 5 | 126 | | 0.784104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.031062 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.026978 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030930 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025533 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.022676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5444 %
Double Excitation Contribution (+/-): 0.3296 % / 1.1260 %
||T1||/||T2|| : 8.2280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.773616 |
| 3 1 | 2 4 | 95 | | -0.541937 |
| 3 1 | 3 4 | 96 | | 0.249612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.007018 |
| 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | -0.006446 |
| 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | -0.006098 |
| 3 1 1 1 | 23 30 2 3 | 54 140 | (+) 31468 | -0.005082 |
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.018539 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | -0.008637 |
| 3 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | 0.010104 |
| 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.015079 |
| 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | 0.006384 |
| 3 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | 0.009675 |
| 3 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.012085 |
| 3 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.006571 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.006314 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | 0.006349 |
| 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.005279 |
| 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | 0.006648 |
| 3 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.005494 |
| 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | -0.007339 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.018222 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.016102 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.013613 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.019861 |
| 3 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.008903 |
| 3 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.011980 |
| 3 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | 0.007243 |
| 3 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | -0.007078 |
| 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.010778 |
| 3 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | 0.009181 |
| 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.005575 |
| 3 1 1 1 | 8 32 2 3 | 39 142 | (-) 31905 | 0.005657 |
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.015279 |
| 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | 0.017194 |
| 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | -0.014606 |
| 3 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008980 |
| 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.006135 |
| 3 1 1 1 | 2 32 4 3 | 95 142 | (-) 31961 | -0.005622 |
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.009528 |
| 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | 0.015465 |
| 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | -0.013946 |
| 3 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | -0.005412 |
| 3 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | 0.008611 |
| 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.006779 |
| 3 1 1 1 | 2 32 5 3 | 126 142 | (-) 31992 | -0.005748 |
| 3 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.006909 |
| 3 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | -0.007437 |
| 3 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | -0.007017 |
| 3 1 1 1 | 22 35 4 3 | 115 145 | (-) 32659 | -0.004932 |
| 3 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.007443 |
| 3 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.006858 |
| 3 1 1 1 | 19 38 4 3 | 112 148 | (-) 33334 | 0.005952 |
| 3 1 1 1 | 14 41 4 3 | 107 151 | (-) 34007 | 0.004998 |
| 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | 0.006659 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.005153 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | 0.007051 |
| 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.010019 |
| 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | 0.009320 |
| 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | -0.005595 |
| 3 1 1 1 | 29 21 5 4 | 153 186 | (+) 41963 | -0.005115 |
| 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.009036 |
| 3 1 1 1 | 30 23 1 4 | 30 188 | (+) 42292 | 0.004845 |
| 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.009272 |
| 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.007452 |
| 3 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | 0.006060 |
| 3 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.006665 |
| 3 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | -0.005297 |
| 3 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | -0.006255 |
| 4 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | 0.005290 |
| 1 1 3 1 | 13 39 1 2 | 184 94 | (-) 21202 | -0.005779 |
| 1 1 3 1 | 16 39 1 2 | 187 94 | (-) 21205 | 0.005175 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.023571 |
| 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | 0.018945 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.021544 |
| 1 1 3 1 | 35 30 1 3 | 206 140 | (-) 31620 | 0.012713 |
| 1 1 3 1 | 39 30 1 3 | 210 140 | (-) 31624 | -0.007638 |
| 1 1 3 1 | 40 30 1 3 | 211 140 | (-) 31625 | -0.005262 |
| 1 1 3 1 | 33 31 1 3 | 204 141 | (-) 31844 | 0.011722 |
| 1 1 3 1 | 37 31 1 3 | 208 141 | (-) 31848 | 0.006703 |
| 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | 0.009035 |
| 1 1 3 1 | 42 31 1 3 | 213 141 | (-) 31853 | 0.006143 |
| 1 1 3 1 | 45 31 1 3 | 216 141 | (-) 31856 | 0.007474 |
| 1 1 3 1 | 49 31 1 3 | 220 141 | (-) 31860 | 0.004834 |
| 1 1 3 1 | 28 33 1 3 | 199 143 | (-) 32291 | -0.004948 |
| 1 1 3 1 | 29 33 1 3 | 200 143 | (-) 32292 | -0.008976 |
| 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | -0.010019 |
| 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009272 |
| 4 2 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.006255 |
| 4 2 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | -0.006060 |
| 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | 0.005279 |
| 4 2 1 1 | 1 5 1 5 | 1 129 | (+) 94339 | 0.007797 |
| 4 2 1 1 | 1 5 1 5 | 1 129 | (-) 94339 | 0.005587 |
| 4 2 1 1 | 5 5 1 5 | 5 129 | (+) 94343 | -0.005209 |
| 4 2 1 1 | 9 8 2 5 | 25 132 | (+) 94789 | -0.006301 |
| 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | 0.010146 |
| 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | 0.010950 |
| 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | -0.010051 |
| 3 2 2 1 | 5 6 1 5 | 85 130 | (+) 94565 | 0.005364 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.016937 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.006006 |
| 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | 0.011549 |
| 2 2 3 1 | 30 4 1 5 | 141 128 | (-) 94337 | 0.006657 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.016218 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (-) 94338 | -0.005837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.004826
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
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 0.6330071025 17.2249994740
2 0.6352863507 17.2870209726
3 0.7298717197 19.8608197882
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.257186672169198
@@ 4 2 -112.254907423965406
@@ 4 3 -112.160322054999369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4260 %
Double Excitation Contribution : 3.5740 %
||T1||/||T2|| : 5.1942
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 | 112 | | 0.558038 |
| 2 3 | 2 1 | 113 | | 0.365641 |
| 3 2 | 1 1 | 81 | | -0.558038 |
| 3 2 | 2 1 | 82 | | -0.365641 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.007623 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.007623 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.019185 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.012227 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.019185 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.012227 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010433 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.017878 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.009503 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.015977 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010316 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.010414 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010433 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.017878 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.009503 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.015977 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010316 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.010414 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.017878 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.015977 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.010414 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.010433 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.009503 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010316 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.017878 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.015977 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.010414 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010433 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.009503 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010316 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.012105 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.009862 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.012972 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.011540 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.009903 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.019302 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.011171 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.012105 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.011637 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.013779 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013572 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.027986 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.011974 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.023606 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.008170 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009198 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.017817 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.014505 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019277 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008704 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.015523 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.014505 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.014482 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.007628 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.012105 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.011637 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.013779 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013572 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.027986 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.011974 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.023606 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.008170 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009198 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.010451 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.009862 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.008880 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.009947 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.009377 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009399 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.007628 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.009947 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.012972 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.011540 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.009903 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.027986 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.009681 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.027987 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008057 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.012807 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.015523 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.014505 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.014482 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.012105 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.009862 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.027986 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.009681 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.027987 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008057 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.012807 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.010451 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.009862 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.008880 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.009377 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009399 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.019302 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.011171 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.017817 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.014505 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019277 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.196393
Printed all double excitations greater than 0.007562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1283 %
Double Excitation Contribution : 5.8717 %
||T1||/||T2|| : 4.0039
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 | 112 | | 0.558288 |
| 2 3 | 2 1 | 113 | | 0.356409 |
| 3 2 | 1 1 | 81 | | 0.558288 |
| 3 2 | 2 1 | 82 | | 0.356409 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.069089 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.067715 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.067715 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.052848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.194039
Printed all double excitations greater than 0.048463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1420 %
Double Excitation Contribution : 6.8580 %
||T1||/||T2|| : 3.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.949171 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.088820 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.071288 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.071288 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.070203 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.070006 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.079754 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.052394 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.065868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193020
Printed all double excitations greater than 0.052376
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
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 0.6036625773 16.4264943234
2 0.6269736547 17.0608210062
3 0.7188019552 19.5595961745
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.286531197401644
@@ 4 2 -112.263220120027498
@@ 4 3 -112.171391819452225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0750 %
Double Excitation Contribution (+/-): 0.1839 % / 0.7412 %
||T1||/||T2|| : 10.3490
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 | 112 | | 0.536977 |
| 2 3 | 2 1 | 113 | | 0.383377 |
| 3 2 | 1 1 | 81 | | 0.536977 |
| 3 2 | 2 1 | 82 | | 0.383377 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.006988 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.004653 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.006988 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.004653 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004175 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005103 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.004429 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005003 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005015 |
| 1 2 3 1 | 41 2 1 3 | 212 64 | (-) 14450 | -0.003906 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.007076 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004459 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.003933 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.006307 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.004933 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.003957 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.007076 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.003933 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.006307 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.003957 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005015 |
| 3 1 1 2 | 2 2 3 1 | 64 157 | (-) 35320 | 0.003906 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004459 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.004933 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.004429 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005103 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005003 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004175 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004688 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.004878 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005435 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006105 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.005357 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.004617 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.006097 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.008467 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005593 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005309 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.005824 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006008 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005652 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.004439 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.006111 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004894 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006340 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.009698 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.007459 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.009960 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.004515 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004234 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.008696 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.005671 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009246 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.006616 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.006825 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007470 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.003955 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.005824 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006008 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005652 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.004439 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.006111 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004894 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.006340 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.009698 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.009960 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004234 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004124 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.005585 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.004914 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004767 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004715 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.007459 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.004515 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.004972 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004870 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005435 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006105 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.005357 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.004617 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013127 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.004420 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.013794 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004407 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006056 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.006616 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.006825 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007470 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.003955 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.004878 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013127 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.004420 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.013794 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004407 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006056 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004124 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.005585 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.004914 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004767 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004715 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.004972 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004870 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.006097 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.008467 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005593 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005309 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.008696 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.005671 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.003847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3113 %
Double Excitation Contribution (+/-): 0.2143 % / 1.4743 %
||T1||/||T2|| : 7.6301
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 | 112 | | -0.560871 |
| 2 3 | 2 1 | 113 | | -0.371871 |
| 3 2 | 1 1 | 81 | | 0.560871 |
| 3 2 | 2 1 | 82 | | 0.371871 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.034955 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.034384 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.034384 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.027695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8148 %
Double Excitation Contribution (+/-): 0.1461 % / 1.0392 %
||T1||/||T2|| : 9.1308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.979649 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028072 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.037764 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028343 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.025907 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.025907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021774
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -112.8901937746777975
Iter. 1: Coupled cluster CC3 energy : -112.9030196224926215
Iter. 2: Coupled cluster CC3 energy : -112.9028886667831557
Iter. 3: Coupled cluster CC3 energy : -112.9031822914992347
Iter. 4: Coupled cluster CC3 energy : -112.9032243083734528
Iter. 5: Coupled cluster CC3 energy : -112.9032155455340245
Iter. 6: Coupled cluster CC3 energy : -112.9032166547163172
Iter. 7: Coupled cluster CC3 energy : -112.9032166322128887
Iter. 8: Coupled cluster CC3 energy : -112.9032166078925030
Iter. 9: Coupled cluster CC3 energy : -112.9032165950877271
Iter. 10: Coupled cluster CC3 energy : -112.9032165942764152
CC3 energy converged to within 0.10D-07 is -112.903216594276
Final 2-norm of the CC vector function: 1.28438719D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4560181234
Total RSTAR energy: -112.8901937747
Total CC3 energy: -112.9032165943
+--------------------------------------------+
! 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: 118745
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= 0.639046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4492530043 12.2247961086
2 0.4914723853 13.3736439059
3 0.6346543993 17.2698247009
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.453963589935839
@@ 1 2 -112.411744208942821
@@ 1 3 -112.268562194941069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8844 %
Double Excitation Contribution : 6.1156 %
||T1||/||T2|| : 3.9181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.956969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075151 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.089615 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.065058 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.087301 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.087301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193788
Printed all double excitations greater than 0.049459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2805 %
Double Excitation Contribution : 4.7195 %
||T1||/||T2|| : 4.4932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.960755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060702 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107620 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.074433 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.054631 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.054631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195223
Printed all double excitations greater than 0.043449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5354 %
Double Excitation Contribution : 6.4646 %
||T1||/||T2|| : 3.8038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.938734 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.065710 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.099437 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.071271 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.087579 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.087579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.193427
Printed all double excitations greater than 0.050851
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= 0.634654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449258 12.224934
2 0.491475 13.373723
3 0.634660 17.269976
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.268556641519652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8844 %
Double Excitation Contribution : 6.1156 %
||T1||/||T2|| : 3.9181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.956969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.075151 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.089616 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.065058 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.087301 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.087301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193788
Printed all double excitations greater than 0.049459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2805 %
Double Excitation Contribution : 4.7195 %
||T1||/||T2|| : 4.4932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.960755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060703 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107620 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.074433 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.054631 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.054631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195223
Printed all double excitations greater than 0.043449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5354 %
Double Excitation Contribution : 6.4646 %
||T1||/||T2|| : 3.8038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.938734 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.065710 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.099437 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.071271 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.087579 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.087579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.193427
Printed all double excitations greater than 0.050851
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= 0.491475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449546 12.232770
2 0.491665 13.378888
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= 0.491665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449546 12.232765
2 0.491665 13.378885
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.411551613598505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9502 %
Double Excitation Contribution : 6.0498 %
||T1||/||T2|| : 3.9408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.957316 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074330 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.089056 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.064934 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.086731 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.086731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193856
Printed all double excitations greater than 0.049193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3176 %
Double Excitation Contribution : 4.6824 %
||T1||/||T2|| : 4.5118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.960917 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060370 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.107156 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.074353 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.054241 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.054241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195261
Printed all double excitations greater than 0.043278
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449626 12.234933
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.453591073675284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9676 %
Double Excitation Contribution : 6.0324 %
||T1||/||T2|| : 3.9468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.957401 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074117 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.088902 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.064903 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.086579 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.086579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193874
Printed all double excitations greater than 0.049122
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
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= 0.572650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4204298963 11.4404794412
2 0.4578769658 12.4594660361
3 0.5724272305 15.5765373007
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.482786697990051
@@ 1 2 -112.445339628521083
@@ 1 3 -112.330789363799923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7914 %
Double Excitation Contribution (+/-): 0.2299 % / 0.9787 %
||T1||/||T2|| : 9.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.839794 |
| 1 1 | 2 5 | 222 | | 0.496878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023479 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025779 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035376 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6957 %
Double Excitation Contribution (+/-): 0.1918 % / 1.1125 %
||T1||/||T2|| : 8.6990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.474806 |
| 1 1 | 2 5 | 222 | | 0.840073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.050580 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.029929 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024351 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.025569 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024351 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.025569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9543 %
Double Excitation Contribution (+/-): 0.3684 % / 0.6773 %
||T1||/||T2|| : 9.7279
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 | 276 | | -0.520055 |
| 2 2 | 2 1 | 277 | | -0.389527 |
| 2 2 | 3 1 | 278 | | 0.213055 |
| 3 3 | 1 1 | 307 | | -0.520055 |
| 3 3 | 2 1 | 308 | | -0.389527 |
| 3 3 | 3 1 | 309 | | 0.213055 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.022059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020452
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.572427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420430 11.440482
2 0.457877 12.459466
3 0.572427 15.576533
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.330789529404683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7914 %
Double Excitation Contribution (+/-): 0.2299 % / 0.9787 %
||T1||/||T2|| : 9.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.839794 |
| 1 1 | 2 5 | 222 | | 0.496877 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023479 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025779 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035376 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6957 %
Double Excitation Contribution (+/-): 0.1918 % / 1.1125 %
||T1||/||T2|| : 8.6990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.474806 |
| 1 1 | 2 5 | 222 | | 0.840073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.050580 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.029929 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024351 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.025569 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024351 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.025569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9543 %
Double Excitation Contribution (+/-): 0.3684 % / 0.6773 %
||T1||/||T2|| : 9.7279
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 | 276 | | -0.520055 |
| 2 2 | 2 1 | 277 | | -0.389527 |
| 2 2 | 3 1 | 278 | | 0.213055 |
| 3 3 | 1 1 | 307 | | -0.520055 |
| 3 3 | 2 1 | 308 | | -0.389527 |
| 3 3 | 3 1 | 309 | | 0.213055 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.022059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020452
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420608 11.445334
2 0.458009 12.463072
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420608 11.445332
2 0.458010 12.463073
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.445207090447028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7999 %
Double Excitation Contribution (+/-): 0.2282 % / 0.9719 %
||T1||/||T2|| : 9.0733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.839443 |
| 1 1 | 2 5 | 222 | | 0.497556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023300 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025715 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035202 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7041 %
Double Excitation Contribution (+/-): 0.1906 % / 1.1053 %
||T1||/||T2|| : 8.7274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.476119 |
| 1 1 | 2 5 | 222 | | 0.839365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.050301 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.029872 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024286 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | -0.025439 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024286 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | -0.025439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198700
Printed all double excitations greater than 0.022767
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420661 11.446778
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.482555246094179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8019 %
Double Excitation Contribution (+/-): 0.2278 % / 0.9703 %
||T1||/||T2|| : 9.0810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.839460 |
| 1 1 | 2 5 | 222 | | 0.497543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.023266 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025703 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035164 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021892
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.639773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4064286642 11.0594865368
2 0.5254784156 14.2989950596
3 0.6371954273 17.3389695888
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.496787930026883
@@ 2 2 -112.377738178726290
@@ 2 3 -112.266021166987883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8643 %
Double Excitation Contribution : 6.1357 %
||T1||/||T2|| : 3.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.916243 |
| 2 1 | 2 5 | 126 | | 0.262287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.068068 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.062041 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.074244 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.094690 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.066868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193767
Printed all double excitations greater than 0.049541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1520 %
Double Excitation Contribution : 4.8480 %
||T1||/||T2|| : 4.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.279277 |
| 2 1 | 2 5 | 126 | | 0.909347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045245 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.082728 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.050456 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.074288 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.058370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6101 %
Double Excitation Contribution : 7.3899 %
||T1||/||T2|| : 3.5401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.821483 |
| 2 1 | 2 4 | 95 | | 0.417157 |
| 2 1 | 3 4 | 96 | | -0.215350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064617 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054942 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.082376 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.060362 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.060236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192468
Printed all double excitations greater than 0.054369
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.637195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406432 11.059590
2 0.525482 14.299097
3 0.637193 17.338909
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.266023385358324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8643 %
Double Excitation Contribution : 6.1357 %
||T1||/||T2|| : 3.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.916242 |
| 2 1 | 2 5 | 126 | | 0.262289 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.068068 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.062041 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.074244 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.094690 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.066868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193767
Printed all double excitations greater than 0.049541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1520 %
Double Excitation Contribution : 4.8480 %
||T1||/||T2|| : 4.4303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.279273 |
| 2 1 | 2 5 | 126 | | 0.909347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045245 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.082728 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.050455 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.074287 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.058370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6101 %
Double Excitation Contribution : 7.3899 %
||T1||/||T2|| : 3.5401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.821482 |
| 2 1 | 2 4 | 95 | | 0.417156 |
| 2 1 | 3 4 | 96 | | -0.215349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.064617 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054942 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.082376 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | 0.060362 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.060236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192468
Printed all double excitations greater than 0.054369
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406625 11.064832
2 0.525677 14.304390
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406625 11.064825
2 0.525676 14.304383
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.377540177930186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9035 %
Double Excitation Contribution : 6.0965 %
||T1||/||T2|| : 3.9246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.916395 |
| 2 1 | 2 5 | 126 | | 0.262456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067759 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061728 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.073721 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.094314 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.066799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193808
Printed all double excitations greater than 0.049382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1869 %
Double Excitation Contribution : 4.8131 %
||T1||/||T2|| : 4.4471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.279329 |
| 2 1 | 2 5 | 126 | | 0.909489 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045118 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.082413 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.049985 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.073845 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.058128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195128
Printed all double excitations greater than 0.043878
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406816 11.070038
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406816 11.070031
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.496400435592548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9410 %
Double Excitation Contribution : 6.0590 %
||T1||/||T2|| : 3.9375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.916576 |
| 2 1 | 2 5 | 126 | | 0.262507 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067463 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.061433 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.073243 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.093964 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.066736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193846
Printed all double excitations greater than 0.049230
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.600376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3305589659 8.9949670247
2 0.4931860154 13.4202741508
3 0.5989466475 16.2981673458
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.572657628392221
@@ 2 2 -112.410030578920171
@@ 2 3 -112.304269946799565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0609 %
Double Excitation Contribution (+/-): 0.1426 % / 0.7965 %
||T1||/||T2|| : 10.2704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.795223 |
| 2 1 | 2 5 | 126 | | 0.540890 |
| 2 1 | 3 5 | 127 | | -0.239415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025489 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028546 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.021244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5377 %
Double Excitation Contribution (+/-): 0.2238 % / 1.2385 %
||T1||/||T2|| : 8.2089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.569983 |
| 2 1 | 2 5 | 126 | | 0.786809 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.035973 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024701 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031437 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034159 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027897 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.024829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0481 %
Double Excitation Contribution (+/-): 0.4518 % / 1.5001 %
||T1||/||T2|| : 7.0874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.772671 |
| 2 1 | 2 4 | 95 | | -0.537968 |
| 2 1 | 3 4 | 96 | | 0.251991 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.029964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027942
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330560 8.994997
2 0.493186 13.420284
3 0.598942 16.298046
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.304274420533318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0609 %
Double Excitation Contribution (+/-): 0.1426 % / 0.7965 %
||T1||/||T2|| : 10.2704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.795224 |
| 2 1 | 2 5 | 126 | | 0.540890 |
| 2 1 | 3 5 | 127 | | -0.239415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025489 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028546 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.021244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5377 %
Double Excitation Contribution (+/-): 0.2238 % / 1.2385 %
||T1||/||T2|| : 8.2089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.569980 |
| 2 1 | 2 5 | 126 | | 0.786812 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.035973 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024701 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031437 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034159 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027897 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.024829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0481 %
Double Excitation Contribution (+/-): 0.4518 % / 1.5001 %
||T1||/||T2|| : 7.0874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.772671 |
| 2 1 | 2 4 | 95 | | -0.537968 |
| 2 1 | 3 4 | 96 | | 0.251991 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.029964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027942
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330708 8.999013
2 0.493348 13.424686
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330708 8.999010
2 0.493348 13.424685
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.409868484081940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0651 %
Double Excitation Contribution (+/-): 0.1421 % / 0.7928 %
||T1||/||T2|| : 10.2938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.795202 |
| 2 1 | 2 5 | 126 | | 0.540955 |
| 2 1 | 3 5 | 127 | | -0.239421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025391 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022094 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028443 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.021221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5473 %
Double Excitation Contribution (+/-): 0.2223 % / 1.2304 %
||T1||/||T2|| : 8.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.569967 |
| 2 1 | 2 5 | 126 | | 0.786873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.035809 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024580 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031270 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034042 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.027760 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.024733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024106
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330919 9.004758
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330919 9.004754
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.572297945771169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0710 %
Double Excitation Contribution (+/-): 0.1414 % / 0.7875 %
||T1||/||T2|| : 10.3270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.795237 |
| 2 1 | 2 5 | 126 | | 0.540966 |
| 2 1 | 3 5 | 127 | | -0.239397 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.025257 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021921 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.028306 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.021192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019277
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.639773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4064286642 11.0594865368
2 0.5254784156 14.2989950596
3 0.6371954273 17.3389695888
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.496787930026827
@@ 3 2 -112.377738178725821
@@ 3 3 -112.266021166987898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8643 %
Double Excitation Contribution : 6.1357 %
||T1||/||T2|| : 3.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.916243 |
| 3 1 | 2 5 | 126 | | 0.262287 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.062041 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.068068 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.074244 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.094690 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.066868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193767
Printed all double excitations greater than 0.049541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1520 %
Double Excitation Contribution : 4.8480 %
||T1||/||T2|| : 4.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.279277 |
| 3 1 | 2 5 | 126 | | 0.909347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045245 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.058370 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.082728 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.050456 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.074288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6101 %
Double Excitation Contribution : 7.3899 %
||T1||/||T2|| : 3.5401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.821483 |
| 3 1 | 2 4 | 95 | | 0.417157 |
| 3 1 | 3 4 | 96 | | -0.215350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.082376 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.060362 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060236 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.064617 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192468
Printed all double excitations greater than 0.054369
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.637195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406432 11.059590
2 0.525482 14.299097
3 0.637193 17.338909
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.266023385358324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8643 %
Double Excitation Contribution : 6.1357 %
||T1||/||T2|| : 3.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.916242 |
| 3 1 | 2 5 | 126 | | 0.262289 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.062041 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.068068 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.074244 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.094690 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.066868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193767
Printed all double excitations greater than 0.049541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1520 %
Double Excitation Contribution : 4.8480 %
||T1||/||T2|| : 4.4303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.279273 |
| 3 1 | 2 5 | 126 | | 0.909347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045245 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.058370 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.082728 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.050455 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.074287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195092
Printed all double excitations greater than 0.044036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6101 %
Double Excitation Contribution : 7.3899 %
||T1||/||T2|| : 3.5401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.821482 |
| 3 1 | 2 4 | 95 | | 0.417156 |
| 3 1 | 3 4 | 96 | | -0.215349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.082376 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | 0.060362 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060236 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.064617 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192468
Printed all double excitations greater than 0.054369
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406625 11.064832
2 0.525677 14.304390
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406625 11.064825
2 0.525676 14.304383
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.377540177929731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9035 %
Double Excitation Contribution : 6.0965 %
||T1||/||T2|| : 3.9246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.916395 |
| 3 1 | 2 5 | 126 | | 0.262456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061728 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067759 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.073721 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.094314 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.066799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193808
Printed all double excitations greater than 0.049382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1869 %
Double Excitation Contribution : 4.8131 %
||T1||/||T2|| : 4.4471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.279329 |
| 3 1 | 2 5 | 126 | | 0.909489 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.045118 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.058128 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.082413 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.049985 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.073845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195128
Printed all double excitations greater than 0.043878
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406816 11.070038
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406816 11.070031
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.496400435592491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9410 %
Double Excitation Contribution : 6.0590 %
||T1||/||T2|| : 3.9375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.916576 |
| 3 1 | 2 5 | 126 | | 0.262507 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.061433 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067463 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.073243 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.093964 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.066736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193846
Printed all double excitations greater than 0.049230
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.600376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3305589659 8.9949670247
2 0.4931860154 13.4202741509
3 0.5989466475 16.2981673458
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.572657628392236
@@ 3 2 -112.410030578919702
@@ 3 3 -112.304269946799593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0609 %
Double Excitation Contribution (+/-): 0.1426 % / 0.7965 %
||T1||/||T2|| : 10.2704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.795223 |
| 3 1 | 2 5 | 126 | | 0.540890 |
| 3 1 | 3 5 | 127 | | -0.239415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025489 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028546 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.021244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5377 %
Double Excitation Contribution (+/-): 0.2238 % / 1.2385 %
||T1||/||T2|| : 8.2089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.569983 |
| 3 1 | 2 5 | 126 | | 0.786809 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024701 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.035973 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031437 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034159 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.024829 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0481 %
Double Excitation Contribution (+/-): 0.4518 % / 1.5001 %
||T1||/||T2|| : 7.0874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.772671 |
| 3 1 | 2 4 | 95 | | -0.537968 |
| 3 1 | 3 4 | 96 | | 0.251991 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.029964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027942
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330560 8.994997
2 0.493186 13.420284
3 0.598942 16.298046
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.304274420533346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0609 %
Double Excitation Contribution (+/-): 0.1426 % / 0.7965 %
||T1||/||T2|| : 10.2704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.795224 |
| 3 1 | 2 5 | 126 | | 0.540890 |
| 3 1 | 3 5 | 127 | | -0.239415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025489 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022224 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028546 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.021244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5377 %
Double Excitation Contribution (+/-): 0.2238 % / 1.2385 %
||T1||/||T2|| : 8.2089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.569980 |
| 3 1 | 2 5 | 126 | | 0.786812 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024701 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.035973 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031437 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034159 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.024829 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0481 %
Double Excitation Contribution (+/-): 0.4518 % / 1.5001 %
||T1||/||T2|| : 7.0874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.772671 |
| 3 1 | 2 4 | 95 | | -0.537968 |
| 3 1 | 3 4 | 96 | | 0.251991 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.029964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027942
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330708 8.999013
2 0.493348 13.424686
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330708 8.999010
2 0.493348 13.424685
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.409868484081485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0651 %
Double Excitation Contribution (+/-): 0.1421 % / 0.7928 %
||T1||/||T2|| : 10.2938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.795202 |
| 3 1 | 2 5 | 126 | | 0.540955 |
| 3 1 | 3 5 | 127 | | -0.239421 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025391 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022094 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028443 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.021221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5473 %
Double Excitation Contribution (+/-): 0.2223 % / 1.2304 %
||T1||/||T2|| : 8.2362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.569967 |
| 3 1 | 2 5 | 126 | | 0.786873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024580 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.035809 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031270 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034042 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.024733 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.027760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024106
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330919 9.004758
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330919 9.004754
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.572297945771183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0710 %
Double Excitation Contribution (+/-): 0.1414 % / 0.7875 %
||T1||/||T2|| : 10.3270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.795237 |
| 3 1 | 2 5 | 126 | | 0.540966 |
| 3 1 | 3 5 | 127 | | -0.239397 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.025257 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021921 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.028306 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.021192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019277
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.729872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6304872152 17.1564298510
2 0.6309098164 17.1679294161
3 0.7233217482 19.6825859966
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.272729379124385
@@ 4 2 -112.272306777867954
@@ 4 3 -112.179894846114976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6080 %
Double Excitation Contribution : 4.3920 %
||T1||/||T2|| : 4.6657
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 | 112 | | 0.558337 |
| 2 3 | 2 1 | 113 | | 0.360257 |
| 3 2 | 1 1 | 81 | | -0.558337 |
| 3 2 | 2 1 | 82 | | -0.360257 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008826 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008826 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.021860 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.014613 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021860 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.014613 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011147 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.020429 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.010102 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.017944 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010866 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.011463 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011147 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.020429 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010102 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.017944 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010866 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.011463 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.020429 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.017944 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.011463 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011147 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010102 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010866 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.020429 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.017944 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.011463 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011147 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.010102 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010866 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013830 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.011108 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.016029 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.014243 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011128 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024722 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.013684 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013830 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013345 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016112 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015032 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.033979 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.013376 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027219 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009065 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009889 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.020664 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.016361 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.021120 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.009201 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.018308 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.016361 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016119 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013830 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013345 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.016112 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.015032 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.033979 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.013376 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027219 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009065 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009889 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.012130 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.011108 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009958 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.011120 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.010005 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009870 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.011120 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.016029 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014243 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011128 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.033979 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.011020 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031672 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008661 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.013650 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.018308 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.016361 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016119 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013830 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.011108 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.033979 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.011020 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031672 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008661 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.013650 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.012130 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.011108 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009958 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.010005 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009870 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.024722 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.013684 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.020664 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.016361 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.021120 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.009201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.008383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8385 %
Double Excitation Contribution : 8.1615 %
||T1||/||T2|| : 3.3545
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 | 112 | | 0.552815 |
| 2 3 | 2 1 | 113 | | 0.348587 |
| 3 2 | 1 1 | 81 | | 0.552815 |
| 3 2 | 2 1 | 82 | | 0.348587 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.096792 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.088542 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.088542 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191665
Printed all double excitations greater than 0.057137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6068 %
Double Excitation Contribution : 10.3932 %
||T1||/||T2|| : 2.9363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.927299 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.134492 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.104728 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.104728 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.091913 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076618 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.082926 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.065569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.189322
Printed all double excitations greater than 0.064477
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.723322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630494 17.156625
2 0.630920 17.168205
3 0.723338 19.683018
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.179878956859241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6097 %
Double Excitation Contribution : 4.3903 %
||T1||/||T2|| : 4.6666
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 | 112 | | 0.558346 |
| 2 3 | 2 1 | 113 | | 0.360255 |
| 3 2 | 1 1 | 81 | | -0.558346 |
| 3 2 | 2 1 | 82 | | -0.360255 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008824 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008824 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.021853 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.014607 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021853 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.014607 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011146 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.020425 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.010101 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.017943 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010865 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.011462 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011146 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.020425 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010101 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.017943 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010865 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.011462 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.020425 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.017943 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.011462 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011146 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010101 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010865 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.020425 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.017943 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.011462 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011146 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.010101 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010865 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013829 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.011109 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.016021 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.014236 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011125 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024708 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.013680 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013829 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013342 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016107 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015029 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.033967 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.013374 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027213 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009064 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009888 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.020658 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.016358 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.021116 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.009200 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.018304 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.016358 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016115 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013829 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013342 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.016107 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.015029 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.033967 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.013374 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027213 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009064 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009888 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.012126 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.011109 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009956 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.011119 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.010002 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009869 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.011119 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.016021 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014236 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011125 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.033967 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.011020 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031667 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008662 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.013649 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.018304 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.016358 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016115 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013829 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.011109 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.033967 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.011020 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031667 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008662 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.013649 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.012126 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.011109 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009956 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.010002 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009869 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.024708 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.013680 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.020658 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.016358 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.021116 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.009200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.008381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8393 %
Double Excitation Contribution : 8.1607 %
||T1||/||T2|| : 3.3547
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 | 112 | | 0.552825 |
| 2 3 | 2 1 | 113 | | 0.348583 |
| 3 2 | 1 1 | 81 | | 0.552825 |
| 3 2 | 2 1 | 82 | | 0.348583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.096781 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.088534 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.088534 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191666
Printed all double excitations greater than 0.057134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6056 %
Double Excitation Contribution : 10.3944 %
||T1||/||T2|| : 2.9361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.927307 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.134505 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.104740 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.104740 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.091922 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076618 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.082926 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.065570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.189320
Printed all double excitations greater than 0.064481
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.630920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630583 17.159030
2 0.631103 17.173198
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.631103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630583 17.159028
2 0.631103 17.173191
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.272113427794210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6353 %
Double Excitation Contribution : 4.3647 %
||T1||/||T2|| : 4.6809
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 | 112 | | 0.558438 |
| 2 3 | 2 1 | 113 | | 0.360302 |
| 3 2 | 1 1 | 81 | | -0.558438 |
| 3 2 | 2 1 | 82 | | -0.360302 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008798 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008798 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.021751 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.014523 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021751 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.014523 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011135 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.020349 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.010087 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.017889 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010853 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.011439 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011135 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.020349 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010087 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.017889 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010853 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.011439 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.020349 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.017889 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.011439 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011135 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010087 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010853 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.020349 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.017889 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.011439 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011135 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.010087 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010853 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013778 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.011073 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.015893 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.014146 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011101 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024497 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.013590 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013778 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013288 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016043 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.014997 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.033764 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.013328 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027116 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009046 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009881 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.020561 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.016303 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.021066 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.009191 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.018211 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.016303 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016072 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013778 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013288 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.016043 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.014997 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.033764 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.013328 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027116 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009046 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009881 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.012068 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.011073 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009924 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.011088 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.009977 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009857 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.011088 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015893 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014146 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011101 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.033764 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.010978 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031568 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008650 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.013638 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.018211 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.016303 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016072 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013778 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.011073 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.033764 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.010978 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031568 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008650 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.013638 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.012068 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.011073 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009924 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.009977 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009857 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.024497 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.013590 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.020561 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.016303 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.021066 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.009191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.008357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9317 %
Double Excitation Contribution : 8.0683 %
||T1||/||T2|| : 3.3755
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 | 112 | | 0.553106 |
| 2 3 | 2 1 | 113 | | 0.348829 |
| 3 2 | 1 1 | 81 | | 0.553106 |
| 3 2 | 2 1 | 82 | | 0.348829 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.095586 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.087715 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.087715 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.065823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.191762
Printed all double excitations greater than 0.056809
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.630583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.630583 17.159034
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.272633666991794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6353 %
Double Excitation Contribution : 4.3647 %
||T1||/||T2|| : 4.6809
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 | 112 | | 0.558438 |
| 2 3 | 2 1 | 113 | | 0.360302 |
| 3 2 | 1 1 | 81 | | -0.558438 |
| 3 2 | 2 1 | 82 | | -0.360302 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008798 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008798 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.021751 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.014523 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.021751 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.014523 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011135 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.020349 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.010087 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.017889 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010853 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.011439 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011135 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.020349 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.010087 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.017889 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010853 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.011439 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.020349 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.017889 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.011439 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011135 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.010087 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010853 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.020349 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.017889 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.011439 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011135 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.010087 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010853 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013778 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | -0.011073 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.015893 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.014146 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011101 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024497 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.013590 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013778 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013288 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016043 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.014997 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.033764 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | -0.013328 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027116 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009046 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.009881 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.020561 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.016303 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.021066 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.009191 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.018211 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.016303 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.016072 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013778 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013288 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.016043 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.014997 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.033764 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | 0.013328 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.027116 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009046 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.009881 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | 0.012068 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | 0.011073 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009924 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.011088 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.009977 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | -0.009857 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.011088 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015893 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.014146 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011101 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.033764 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | 0.010978 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031568 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.008650 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.013638 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.018211 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.016303 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.016072 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013778 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.011073 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.033764 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | -0.010978 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031568 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.008650 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.013638 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | -0.012068 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | 0.011073 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009924 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | 0.009977 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009857 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.024497 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.013590 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.020561 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.016303 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.021066 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.009191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.008357
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.718802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6026389073 16.3986388462
2 0.6225475790 16.9403813604
3 0.7156403045 19.4735632824
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.300577686985903
@@ 4 2 -112.280669015305051
@@ 4 3 -112.187576289757516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8639 %
Double Excitation Contribution (+/-): 0.2287 % / 0.9073 %
||T1||/||T2|| : 9.3285
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 | 112 | | 0.539919 |
| 2 3 | 2 1 | 113 | | 0.379096 |
| 3 2 | 1 1 | 81 | | 0.539919 |
| 3 2 | 2 1 | 82 | | 0.379096 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007932 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005603 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007932 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005603 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004443 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005684 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005050 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005539 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005389 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008176 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004760 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004272 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007135 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.005196 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004417 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008176 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004272 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007135 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004417 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005389 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004760 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.005196 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005050 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005684 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005539 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004443 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004929 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.005354 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006890 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007436 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004843 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006585 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005189 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007972 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.010854 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006712 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006453 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006720 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006728 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006457 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005278 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.007174 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005439 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007030 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011952 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008693 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011438 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005125 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004561 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010135 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006454 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010190 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007775 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007797 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008287 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004531 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006720 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006728 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006457 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005278 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.007174 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005439 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007030 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011952 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011438 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004561 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004725 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006476 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005567 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005197 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005261 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008693 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005125 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005304 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005115 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006890 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007436 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004843 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006585 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005189 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015942 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005023 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015612 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004762 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006481 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007775 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007797 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008287 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004531 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.005354 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015942 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005023 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015612 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004762 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006481 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004725 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006476 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005567 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005197 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005261 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005304 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005115 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007972 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010854 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006712 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006453 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010135 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006454 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.004263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6139 %
Double Excitation Contribution (+/-): 0.2717 % / 2.1144 %
||T1||/||T2|| : 6.3961
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 | 112 | | -0.561084 |
| 2 3 | 2 1 | 113 | | -0.367188 |
| 3 2 | 1 1 | 81 | | 0.561084 |
| 3 2 | 2 1 | 82 | | 0.367188 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.049684 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045632 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.045632 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.035357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.197600
Printed all double excitations greater than 0.030894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5550 %
Double Excitation Contribution (+/-): 0.1779 % / 1.2671 %
||T1||/||T2|| : 8.2587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.978900 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.032067 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.040991 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.029331 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.029311 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.029311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024041
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.715640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602637 16.398576
2 0.622547 16.940357
3 0.715641 19.473593
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.187575200324304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8639 %
Double Excitation Contribution (+/-): 0.2287 % / 0.9073 %
||T1||/||T2|| : 9.3285
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 | 112 | | 0.539919 |
| 2 3 | 2 1 | 113 | | 0.379096 |
| 3 2 | 1 1 | 81 | | 0.539919 |
| 3 2 | 2 1 | 82 | | 0.379096 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007932 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005603 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007932 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005603 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004443 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005684 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005050 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005539 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005389 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008177 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004760 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004272 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007135 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.005196 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004417 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008177 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004272 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007135 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004417 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005389 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004760 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.005196 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005050 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005684 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005539 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004443 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004929 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.005354 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006890 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007436 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004843 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006585 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005189 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007972 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.010854 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006712 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006453 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006720 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006728 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006457 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005278 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.007174 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005439 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007030 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011952 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008693 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011438 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005125 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004561 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010135 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006454 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010190 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007775 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007797 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008287 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004531 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006720 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006728 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006457 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005278 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.007174 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005439 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007030 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011952 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011438 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004561 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004725 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006476 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005567 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005197 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005261 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008693 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005125 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005304 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005115 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006890 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007436 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004843 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006585 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005189 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015942 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005023 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015612 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004762 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006481 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007775 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007797 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008287 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004531 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.005354 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015942 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005023 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015612 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004762 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006481 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004725 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006476 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005567 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005197 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005261 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005304 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005115 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007972 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010854 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006712 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006453 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010135 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006454 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.004263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6139 %
Double Excitation Contribution (+/-): 0.2717 % / 2.1144 %
||T1||/||T2|| : 6.3961
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 | 112 | | -0.561084 |
| 2 3 | 2 1 | 113 | | -0.367188 |
| 3 2 | 1 1 | 81 | | 0.561084 |
| 3 2 | 2 1 | 82 | | 0.367188 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.049684 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045632 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.045632 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.035357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.197600
Printed all double excitations greater than 0.030894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5550 %
Double Excitation Contribution (+/-): 0.1779 % / 1.2671 %
||T1||/||T2|| : 8.2587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.978900 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.032067 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.040991 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.029331 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.029311 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.029311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024041
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602690 16.400039
2 0.622740 16.945617
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.622740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602690 16.400042
2 0.622740 16.945618
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.280476558617750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8704 %
Double Excitation Contribution (+/-): 0.2273 % / 0.9023 %
||T1||/||T2|| : 9.3555
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 | 112 | | 0.539955 |
| 2 3 | 2 1 | 113 | | 0.379112 |
| 3 2 | 1 1 | 81 | | 0.539955 |
| 3 2 | 2 1 | 82 | | 0.379112 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007909 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005575 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007909 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005575 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004439 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005670 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005033 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005526 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005383 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008147 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004753 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004261 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007116 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.005190 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004410 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008147 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004261 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007116 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004410 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005383 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004753 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.005190 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005033 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005670 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005526 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004439 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004916 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.005338 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006825 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007380 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004804 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006543 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005177 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007897 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.010764 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006673 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006414 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006695 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006705 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006433 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005255 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.007146 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005426 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007015 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011868 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008656 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011397 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005109 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004558 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010089 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006431 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010166 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007735 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007767 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008265 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004515 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006695 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006705 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006433 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005255 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.007146 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005426 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007015 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011868 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011397 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004558 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004706 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006449 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005551 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005184 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005246 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008656 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005109 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005292 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005108 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006825 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007380 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004804 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006543 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005177 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015846 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005009 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015566 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004757 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006476 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007735 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007767 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008265 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004515 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.005338 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015846 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005009 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015566 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004757 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006476 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004706 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006449 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005551 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005184 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005246 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005292 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005108 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007897 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010764 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006673 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006414 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010089 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006431 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.004251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6417 %
Double Excitation Contribution (+/-): 0.2698 % / 2.0885 %
||T1||/||T2|| : 6.4346
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 | 112 | | -0.561165 |
| 2 3 | 2 1 | 113 | | -0.367272 |
| 3 2 | 1 1 | 81 | | 0.561165 |
| 3 2 | 2 1 | 82 | | 0.367272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.049050 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.045203 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.045203 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.035098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.197628
Printed all double excitations greater than 0.030713
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.602690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.602705 16.400431
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.300511811240582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8716 %
Double Excitation Contribution (+/-): 0.2270 % / 0.9014 %
||T1||/||T2|| : 9.3606
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 | 112 | | 0.539958 |
| 2 3 | 2 1 | 113 | | 0.379123 |
| 3 2 | 1 1 | 81 | | 0.539958 |
| 3 2 | 2 1 | 82 | | 0.379123 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007902 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005570 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007902 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005570 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004437 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005667 |
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005030 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.005524 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005381 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008141 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004752 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | -0.004260 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.007112 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.005189 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.004408 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008141 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | -0.004260 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.007112 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.004408 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005381 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004752 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.005189 |
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005030 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005667 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.005524 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004437 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.004915 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.005336 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006816 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007372 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004798 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006536 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005174 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.007886 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.010750 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.006667 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006408 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006690 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006702 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006429 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005251 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.007141 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005423 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007012 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011854 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008648 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011389 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005105 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.004556 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.010082 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006427 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.010162 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.007729 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007762 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.008262 |
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004511 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006690 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006702 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006429 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005251 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.007141 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005423 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007012 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011854 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011389 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004556 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | 0.004703 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.006443 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | -0.005548 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005182 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.005243 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008648 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005105 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005291 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.005107 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006816 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007372 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004798 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006536 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005174 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015831 |
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005006 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015555 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004755 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006473 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.007729 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007762 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.008262 |
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004511 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.005336 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015831 |
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | -0.005006 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015555 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004755 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006473 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | 0.004703 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | -0.006443 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | 0.005548 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005182 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.005243 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | 0.005291 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005107 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.007886 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.010750 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006667 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006408 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.010082 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.006427 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.010162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.004249
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.4560181234
Total MP2 energy: -112.8801834237
Total CC2 energy: -112.8827350957
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4548742 | 12.37776 | 99833.346 | 96.39 |
| ^1A1 | 2 | 0.4983195 | 13.55996 | 109368.491 | 97.38 |
| ^1A1 | 3 | 0.6395612 | 17.40334 | 140367.449 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4245841 | 11.55352 | 93185.446 | 99.26 |
| ^3A1 | 2 | 0.4615381 | 12.55909 | 101295.904 | 99.17 |
| ^3A1 | 3 | 0.5788651 | 15.75172 | 127046.197 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4130889 | 11.24072 | 90662.542 | 96.49 |
| ^1B1 | 2 | 0.5296462 | 14.41241 | 116243.908 | 97.12 |
| ^1B1 | 3 | 0.6349381 | 17.27755 | 139352.812 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3331616 | 9.06579 | 73120.514 | 99.44 |
| ^3B1 | 2 | 0.4986867 | 13.56996 | 109449.080 | 99.14 |
| ^3B1 | 3 | 0.5977043 | 16.26436 | 131180.936 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4130889 | 11.24072 | 90662.542 | 96.49 |
| ^1B2 | 2 | 0.5296462 | 14.41241 | 116243.908 | 97.12 |
| ^1B2 | 3 | 0.6349381 | 17.27755 | 139352.812 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3331616 | 9.06579 | 73120.514 | 99.44 |
| ^3B2 | 2 | 0.4986867 | 13.56996 | 109449.080 | 99.14 |
| ^3B2 | 3 | 0.5977043 | 16.26436 | 131180.936 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6371656 | 17.33816 | 139841.682 | 97.17 |
| ^1A2 | 2 | 0.6444336 | 17.53593 | 141436.815 | 96.78 |
| ^1A2 | 3 | 0.7379731 | 20.08127 | 161966.365 | 96.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6084213 | 16.55599 | 133533.034 | 99.21 |
| ^3A2 | 2 | 0.6368192 | 17.32873 | 139765.659 | 98.98 |
| ^3A2 | 3 | 0.7242384 | 19.70753 | 158951.959 | 99.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.4278608970
2 ^1A1 -112.3844155819
3 ^1A1 -112.2431739338
1 ^3A1 -112.4581509601
2 ^3A1 -112.4211969913
3 ^3A1 -112.3038700241
1 ^1B1 -112.4696461560
2 ^1B1 -112.3530888759
3 ^1B1 -112.2477969580
1 ^3B1 -112.5495735148
2 ^3B1 -112.3840483901
3 ^3B1 -112.2850307671
1 ^1B2 -112.4696461560
2 ^1B2 -112.3530888759
3 ^1B2 -112.2477969580
1 ^3B2 -112.5495735148
2 ^3B2 -112.3840483901
3 ^3B2 -112.2850307671
1 ^1A2 -112.2455695040
2 ^1A2 -112.2383015427
3 ^1A2 -112.1447620308
1 ^3A2 -112.2743138194
2 ^3A2 -112.2459158896
3 ^3A2 -112.1584966770
Total SCF energy: -112.4560181234
Total RSTAR energy: -112.8827350957
Total CCSD energy: -112.8901937747
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4538914 | 12.35101 | 99617.648 | 95.11 |
| ^1A1 | 2 | 0.4951228 | 13.47298 | 108666.891 | 96.00 |
| ^1A1 | 3 | 0.6390461 | 17.38933 | 140254.414 | 94.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4238877 | 11.53457 | 93032.592 | 99.03 |
| ^3A1 | 2 | 0.4607229 | 12.53691 | 101116.982 | 98.92 |
| ^3A1 | 3 | 0.5726503 | 15.58261 | 125682.206 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4098099 | 11.15150 | 89942.881 | 94.95 |
| ^1B1 | 2 | 0.5286253 | 14.38463 | 116019.835 | 96.06 |
| ^1B1 | 3 | 0.6397725 | 17.40910 | 140413.841 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3321088 | 9.03714 | 72889.462 | 99.22 |
| ^3B1 | 2 | 0.4962275 | 13.50304 | 108909.341 | 98.81 |
| ^3B1 | 3 | 0.6003757 | 16.33705 | 131767.235 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4098099 | 11.15150 | 89942.881 | 94.95 |
| ^1B2 | 2 | 0.5286253 | 14.38463 | 116019.835 | 96.06 |
| ^1B2 | 3 | 0.6397725 | 17.40910 | 140413.841 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3321088 | 9.03714 | 72889.462 | 99.22 |
| ^3B2 | 2 | 0.4962275 | 13.50304 | 108909.341 | 98.81 |
| ^3B2 | 3 | 0.6003757 | 16.33705 | 131767.235 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6330071 | 17.22500 | 138928.999 | 96.43 |
| ^1A2 | 2 | 0.6352864 | 17.28702 | 139429.236 | 94.13 |
| ^1A2 | 3 | 0.7298717 | 19.86082 | 160188.325 | 93.14 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6036626 | 16.42649 | 132488.620 | 99.07 |
| ^3A2 | 2 | 0.6269737 | 17.06082 | 137604.810 | 98.31 |
| ^3A2 | 3 | 0.7188020 | 19.55960 | 157758.793 | 98.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.4363023672
2 ^1A1 -112.3950709829
3 ^1A1 -112.2511476399
1 ^3A1 -112.4663060942
2 ^3A1 -112.4294709020
3 ^3A1 -112.3175435015
1 ^1B1 -112.4803838525
2 ^1B1 -112.3615685074
3 ^1B1 -112.2504212342
1 ^3B1 -112.5580849469
2 ^3B1 -112.3939663004
3 ^3B1 -112.2898180715
1 ^1B2 -112.4803838525
2 ^1B2 -112.3615685074
3 ^1B2 -112.2504212342
1 ^3B2 -112.5580849469
2 ^3B2 -112.3939663004
3 ^3B2 -112.2898180715
1 ^1A2 -112.2571866722
2 ^1A2 -112.2549074240
3 ^1A2 -112.1603220550
1 ^3A2 -112.2865311974
2 ^3A2 -112.2632201200
3 ^3A2 -112.1713918195
Total SCF energy: -112.4560181234
Total RSTAR energy: -112.8901937747
Total CC3 energy: -112.9032165943
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4496255 | 12.23493 | 98681.394 | 93.97 |
| ^1A1 | 2 | 0.4916650 | 13.37888 | 107907.989 | 95.32 |
| ^1A1 | 3 | 0.6346600 | 17.26998 | 139291.758 | 93.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4206613 | 11.44678 | 92324.493 | 98.80 |
| ^3A1 | 2 | 0.4580095 | 12.46307 | 100521.466 | 98.70 |
| ^3A1 | 3 | 0.5724271 | 15.57653 | 125633.218 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4068162 | 11.07003 | 89285.826 | 93.94 |
| ^1B1 | 2 | 0.5256764 | 14.30438 | 115372.637 | 95.19 |
| ^1B1 | 3 | 0.6371932 | 17.33891 | 139847.743 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3309186 | 9.00475 | 72628.248 | 99.07 |
| ^3B1 | 2 | 0.4933481 | 13.42468 | 108277.394 | 98.55 |
| ^3B1 | 3 | 0.5989422 | 16.29805 | 131452.612 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4068162 | 11.07003 | 89285.826 | 93.94 |
| ^1B2 | 2 | 0.5256764 | 14.30438 | 115372.637 | 95.19 |
| ^1B2 | 3 | 0.6371932 | 17.33891 | 139847.743 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3309186 | 9.00475 | 72628.248 | 99.07 |
| ^3B2 | 2 | 0.4933481 | 13.42468 | 108277.394 | 98.55 |
| ^3B2 | 3 | 0.5989422 | 16.29805 | 131452.612 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6305829 | 17.15903 | 138396.954 | 95.64 |
| ^1A2 | 2 | 0.6311032 | 17.17319 | 138511.134 | 91.93 |
| ^1A2 | 3 | 0.7233376 | 19.68302 | 158754.260 | 89.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6027048 | 16.40043 | 132278.409 | 98.87 |
| ^3A2 | 2 | 0.6227400 | 16.94562 | 136675.639 | 97.64 |
| ^3A2 | 3 | 0.7156414 | 19.47359 | 157065.130 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.4535910737
2 ^1A1 -112.4115516136
3 ^1A1 -112.2685566415
1 ^3A1 -112.4825552461
2 ^3A1 -112.4452070904
3 ^3A1 -112.3307895294
1 ^1B1 -112.4964004356
2 ^1B1 -112.3775401779
3 ^1B1 -112.2660233854
1 ^3B1 -112.5722979458
2 ^3B1 -112.4098684841
3 ^3B1 -112.3042744205
1 ^1B2 -112.4964004356
2 ^1B2 -112.3775401779
3 ^1B2 -112.2660233854
1 ^3B2 -112.5722979458
2 ^3B2 -112.4098684841
3 ^3B2 -112.3042744205
1 ^1A2 -112.2726336670
2 ^1A2 -112.2721134278
3 ^1A2 -112.1798789569
1 ^3A2 -112.3005118112
2 ^3A2 -112.2804765586
3 ^3A2 -112.1875752003
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 62592.561 15956.616
Date and time (Linux) : Wed Jan 22 18:28:29 2020
Host name : nazare050.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 hours 23 minutes 19 seconds
Total wall time used in DALTON: 4 hours 25 minutes 59 seconds
Date and time (Linux) : Wed Jan 22 18:28:29 2020
Host name : nazare050.cluster
Reference in New Issue View Git Blame Copy Permalink