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BSE-PES/Data/diatomics/CO/QZ/co_co-15.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 13:58:34 2020
Host name : nazare053.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 1.500
*******************************************************************
*********** 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 0.64297391 Isotope 1
6 : 0.00000000 0.00000000 -0.85702609 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 -0.8570260885
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6429739115
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.319851 0.000000 1.000000 0.000000
IC 4.319851 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 116989.90 MHz ( 3.902363 cm-1)
@ Nuclear repulsion energy : 32.000000000000 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 0.00163476 0.00415515 0.01386008
Time used in DERHAM is 0.12 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 4.29 seconds
Total CPU time used in HERMIT: 4.60 seconds
Total wall time used in HERMIT: 1.16 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
-20.697824 -11.393157 -1.698447 -0.781376 -0.374084
-0.060011
Huckel EWMO eigenvalues for symmetry : 2
-0.799432 -0.223668
Huckel EWMO eigenvalues for symmetry : 3
-0.799432 -0.223668
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 13:58:35 2020
Host name : nazare053.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 1.17 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -111.517139343 4.81D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.984060
@ MULPOP C -0.28; O 0.28;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.171649326 1.36D+00 -6.55D-01 5 1 1 0
Virial theorem: -V/T = 1.948839
@ MULPOP C 0.06; O -0.06;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.221599333 2.38D-01 -5.00D-02 5 1 1 0
Virial theorem: -V/T = 1.964907
@ MULPOP C -0.12; O 0.12;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.225183595 9.04D-02 -3.58D-03 5 1 1 0
Virial theorem: -V/T = 1.963586
@ MULPOP C -0.12; O 0.12;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.225613776 1.99D-02 -4.30D-04 5 1 1 0
Virial theorem: -V/T = 1.964187
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 6 -112.225646332 2.62D-03 -3.26D-05 5 1 1 0
Virial theorem: -V/T = 1.964146
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 7 -112.225647165 3.29D-04 -8.33D-07 5 1 1 0
Virial theorem: -V/T = 1.964157
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 8 -112.225647179 5.30D-05 -1.37D-08 5 1 1 0
Virial theorem: -V/T = 1.964157
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 9 -112.225647179 6.40D-06 -3.40D-10 5 1 1 0
Virial theorem: -V/T = 1.964157
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 10 -112.225647179 1.06D-06 -4.32D-12 5 1 1 0
Virial theorem: -V/T = 1.964157
@ MULPOP C -0.16; O 0.16;
-----------------------------------------------------------------------------
@ 11 -112.225647179 3.20D-07 -1.71D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.225647179213 3.20D-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 -20.63265911 -11.23220571 -1.72833924 -0.82224299 -0.50081086
0.19400144 0.23888984 0.39455913 0.57080108 0.72259050
0.77758852 0.84456097 1.14109138 1.35498886 1.56648874
1.76887300 1.83784041 1.92890451 2.15771648 2.20819132
2.46904049 2.71891782 3.49636762 3.76159446 3.94982793
2 B1 -0.83934803 0.19299179 0.36262559 0.59070053 0.86032671
0.98897200 1.61350969 1.88826711 2.06238010 2.28975710
2.32122345 3.15191553 3.57222376 4.02234278 4.38143416
5.22253595 5.55811026 5.61051860 6.22531629 6.41878450
7.19642944
3 B2 -0.83934803 0.19299179 0.36262559 0.59070053 0.86032671
0.98897200 1.61350969 1.88826711 2.06238010 2.28975710
2.32122345 3.15191553 3.57222376 4.02234278 4.38143416
5.22253595 5.55811026 5.61051860 6.22531629 6.41878450
7.19642944
4 A2 0.57080108 1.35498886 1.76887300 2.20819132 3.76159446
4.05671753 4.41956767 5.09194765 5.89114523 7.40886975
7.63275999 9.35131580 11.16228285 11.97725887 13.25609324
22.30046250
E(LUMO) : 0.19299179 au (symmetry 2)
- E(HOMO) : -0.50081086 au (symmetry 1)
------------------------------------------
gap : 0.69380265 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.543 0.931
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.225647179213
@ Nuclear repulsion: 32.000000000000
@ Electronic energy: -144.225647179213
@ Final gradient norm: 0.000000320410
Date and time (Linux) : Wed Jan 22 13:58:36 2020
Host name : nazare053.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 0.0016 1.0047 -0.0248 -0.0026 -0.0056 0.0024 0.0033
2 C :s 0.0042 0.0387 0.6975 0.4359 0.5769 -0.1200 0.3039
3 C :s -0.0029 0.0003 -0.0338 -0.0030 -0.0349 -0.4705 1.0638
4 C :s -0.0062 -0.0230 -0.2497 -0.0653 0.1355 4.4628 5.9084
5 C :s -0.0017 -0.0133 -0.1811 -0.1617 0.3011 5.4164 -4.0520
6 C :pz 0.0024 0.0407 0.6613 0.4801 -0.7467 0.0849 -0.2305
7 C :pz -0.0053 -0.0316 -0.0805 -0.0341 0.0366 0.1205 -0.9927
8 C :pz 0.0037 0.0009 -0.2500 -0.1400 0.1646 3.2052 6.1082
9 C :pz -0.0005 -0.0100 -0.1610 -0.1315 0.0969 1.8683 2.0993
10 C :dxx -0.0003 -0.0038 -0.0094 -0.0076 0.0081 0.0176 -0.0303
11 C :dyy -0.0003 -0.0038 -0.0094 -0.0076 0.0081 0.0176 -0.0303
12 C :dzz 0.0003 0.0014 0.0224 0.0166 -0.0082 0.0461 -0.0570
13 C :dxx 0.0009 0.0050 0.0035 0.0071 -0.0101 -0.2353 0.3321
14 C :dyy 0.0009 0.0050 0.0035 0.0071 -0.0101 -0.2353 0.3321
15 C :dzz -0.0028 -0.0135 -0.0317 -0.0259 0.0129 -0.1316 0.6677
16 C :dxx 0.0005 0.0014 -0.0056 -0.0049 -0.0034 -0.3870 1.4241
17 C :dyy 0.0005 0.0014 -0.0056 -0.0049 -0.0034 -0.3870 1.4241
18 C :dzz 0.0007 0.0024 0.0042 0.0042 -0.0129 0.1413 2.3717
19 C :fxxz 0.0001 0.0002 -0.0005 -0.0018 0.0007 -0.0184 0.0019
20 C :fyyz 0.0001 0.0002 -0.0005 -0.0018 0.0007 -0.0184 0.0019
21 C :fzzz 0.0001 0.0009 0.0045 0.0023 -0.0018 -0.0134 0.0225
22 C :fxxz -0.0008 -0.0026 0.0003 0.0012 -0.0043 -0.1590 -0.4084
23 C :fyyz -0.0008 -0.0026 0.0003 0.0012 -0.0043 -0.1590 -0.4084
24 C :fzzz -0.0009 -0.0036 0.0006 0.0005 -0.0024 -0.1045 -0.2665
25 C :g500 -0.0001 -0.0007 -0.0013 -0.0012 0.0013 0.0055 -0.0112
26 C :g500 -0.0002 -0.0013 -0.0026 -0.0024 0.0026 0.0110 -0.0224
27 C :g500 0.0001 0.0001 0.0029 0.0023 -0.0003 0.0171 -0.0355
28 C :g500 -0.0001 -0.0007 -0.0013 -0.0012 0.0013 0.0055 -0.0112
29 C :g500 0.0001 0.0001 0.0029 0.0023 -0.0003 0.0171 -0.0355
30 C :g500 0.0002 0.0009 0.0047 0.0038 -0.0021 0.0130 -0.0113
31 O :s 1.0022 -0.0032 -0.0122 0.0036 -0.0018 -0.0385 -0.0226
32 O :s 0.0144 0.0145 0.8743 -0.3648 -0.2138 -0.3346 -0.1779
33 O :s 0.0006 -0.0055 -0.0225 -0.0219 0.0202 0.4265 -0.0176
34 O :s 0.0044 0.0240 -0.1221 -0.1414 0.0038 -0.9100 -0.3750
35 O :s -0.0081 -0.0161 -0.1715 -0.1218 -0.1071 -9.0836 -11.3619
36 O :pz -0.0112 -0.0142 -0.4299 -0.9326 0.1572 -0.1638 -0.0087
37 O :pz 0.0047 0.0003 0.0080 -0.0151 0.0083 -0.2496 0.1153
38 O :pz -0.0015 0.0090 0.1894 0.2794 -0.0942 1.9432 0.0719
39 O :pz 0.0032 0.0056 0.0954 0.0943 -0.0174 1.2244 2.1422
40 O :dxx -0.0010 -0.0003 -0.0004 -0.0033 0.0011 0.0148 0.0056
41 O :dyy -0.0010 -0.0003 -0.0004 -0.0033 0.0011 0.0148 0.0056
42 O :dzz -0.0002 -0.0003 0.0052 0.0012 -0.0022 0.0101 0.0147
43 O :dxx -0.0005 -0.0019 -0.0071 -0.0088 0.0056 0.0274 0.0077
44 O :dyy -0.0005 -0.0019 -0.0071 -0.0088 0.0056 0.0274 0.0077
45 O :dzz -0.0000 0.0050 0.0091 0.0108 -0.0058 0.0213 -0.0449
46 O :dxx 0.0002 -0.0004 -0.0023 -0.0212 0.0129 0.3866 0.1963
47 O :dyy 0.0002 -0.0004 -0.0023 -0.0212 0.0129 0.3866 0.1963
48 O :dzz 0.0009 -0.0002 -0.0000 -0.0283 0.0108 0.2098 0.4022
52 O :fxxz 0.0004 -0.0014 -0.0085 -0.0166 0.0053 -0.1363 0.0259
53 O :fyyz 0.0004 -0.0014 -0.0085 -0.0166 0.0053 -0.1363 0.0259
54 O :fzzz 0.0002 -0.0018 -0.0111 -0.0180 0.0081 -0.1142 -0.0246
56 O :g500 -0.0002 0.0001 0.0008 -0.0003 -0.0000 0.0117 0.0019
60 O :g500 -0.0001 -0.0004 0.0002 -0.0009 0.0001 -0.0011 0.0116
Orbital 8 9 10 11 12 13 14
1 C :s 0.0026 0.0000 -0.0133 0.0023 0.0060 -0.0109 0.0000
2 C :s -0.0891 0.0000 -0.1447 0.0572 0.5760 -0.0083 0.0000
3 C :s -1.5610 -0.0000 1.4997 -0.2617 -2.5080 -1.2288 -0.0000
4 C :s -15.1330 -0.0000 -6.0304 1.9921 -8.3833 -29.6668 -0.0000
5 C :s 1.4447 -0.0000 -5.6681 1.2251 5.9710 -0.9489 -0.0000
6 C :pz -0.0360 0.0000 0.0741 0.1495 -0.5337 0.7213 0.0000
7 C :pz 0.7131 -0.0000 -0.7307 -2.3828 2.9961 2.8170 -0.0000
8 C :pz -13.2158 0.0000 -2.8049 3.2875 -15.6336 -33.7953 0.0000
9 C :pz 0.4017 -0.0000 -2.6949 0.7304 -1.4869 -0.9870 0.0000
10 C :dxx -0.0142 -0.2008 0.0091 0.0171 0.0648 -0.0636 -0.0869
11 C :dyy -0.0142 0.2008 0.0091 0.0171 0.0648 -0.0636 0.0869
12 C :dzz -0.0232 0.0000 -0.0874 -0.0475 0.1736 0.0298 0.0000
13 C :dxx 0.1184 1.0342 0.2916 0.1067 -0.7675 0.4913 0.4307
14 C :dyy 0.1184 -1.0342 0.2916 0.1067 -0.7675 0.4913 -0.4307
15 C :dzz -0.6524 -0.0000 -0.0374 -0.5898 -1.8153 -1.5884 -0.0000
16 C :dxx -1.1525 -0.6570 1.0547 1.5567 -3.0030 -1.3111 -0.4825
17 C :dyy -1.1525 0.6570 1.0547 1.5567 -3.0030 -1.3111 0.4825
18 C :dzz -2.3144 0.0000 -1.1257 -0.1864 -5.1658 -4.7652 0.0000
19 C :fxxz 0.0544 0.0015 0.0183 0.0249 -0.0032 0.1151 -0.0244
20 C :fyyz 0.0544 -0.0015 0.0183 0.0249 -0.0032 0.1151 0.0244
21 C :fzzz 0.0218 -0.0000 -0.0164 -0.0344 -0.0591 0.0357 -0.0000
22 C :fxxz 0.7968 -0.0330 0.0306 -0.5196 1.1026 2.1557 -0.1154
23 C :fyyz 0.7968 0.0330 0.0306 -0.5196 1.1026 2.1557 0.1154
24 C :fzzz 0.6974 -0.0000 -0.2647 -0.7366 0.7672 1.7698 -0.0000
25 C :g500 -0.0105 -0.0966 0.0047 -0.0005 0.0203 -0.0261 -0.0434
26 C :g500 -0.0209 -0.0000 0.0094 -0.0011 0.0406 -0.0522 -0.0000
27 C :g500 0.0056 -0.1001 0.0014 0.0451 0.0935 0.0326 -0.0778
28 C :g500 -0.0105 0.0966 0.0047 -0.0005 0.0203 -0.0261 0.0434
29 C :g500 0.0056 0.1001 0.0014 0.0451 0.0935 0.0326 0.0778
30 C :g500 0.0100 0.0000 -0.0247 0.0185 0.0411 0.0346 0.0000
31 O :s -0.0107 0.0000 0.0629 -0.1100 0.0217 0.0049 0.0000
32 O :s -0.0323 0.0000 -0.1018 -0.2093 0.0377 0.0341 0.0000
33 O :s 0.1730 0.0000 -0.3598 2.0610 0.4572 0.4569 0.0000
34 O :s 3.8300 0.0000 2.3802 7.3527 0.9205 9.3968 0.0000
35 O :s 15.5444 -0.0000 11.5230 -20.4394 21.3607 31.9889 -0.0000
36 O :pz 0.2148 -0.0000 -0.0514 0.1381 -0.0010 -0.4738 -0.0000
37 O :pz 0.2532 0.0000 0.4243 0.2912 -0.3865 0.5477 0.0000
38 O :pz -3.7632 -0.0000 -3.2210 -2.9275 0.6693 -7.8558 -0.0000
39 O :pz -6.1299 0.0000 0.8681 4.5015 -3.7140 -6.9181 0.0000
40 O :dxx 0.0028 -0.0021 -0.0235 0.0473 -0.0011 -0.0054 0.0405
41 O :dyy 0.0028 0.0021 -0.0235 0.0473 -0.0011 -0.0054 -0.0405
42 O :dzz 0.0050 0.0000 -0.0333 0.0351 -0.0293 0.0034 -0.0000
43 O :dxx 0.0150 -0.0111 -0.0392 0.1187 0.0091 0.0075 -0.1027
44 O :dyy 0.0150 0.0111 -0.0392 0.1187 0.0091 0.0075 0.1027
45 O :dzz 0.0660 0.0000 0.0935 0.4090 0.1426 0.2340 0.0000
46 O :dxx 0.1417 0.0117 -0.3858 2.2513 -0.0878 0.4385 0.7645
47 O :dyy 0.1417 -0.0117 -0.3858 2.2513 -0.0878 0.4385 -0.7645
48 O :dzz 0.7863 0.0000 -0.7338 2.1407 -0.7995 1.1325 0.0000
49 O :fxxz 0.0032 0.0019 0.0150 0.0076 -0.0085 0.0133 0.0005
50 O :fyyz 0.0032 -0.0019 0.0150 0.0076 -0.0085 0.0133 -0.0005
51 O :fzzz -0.0022 -0.0000 0.0015 -0.0143 0.0053 -0.0036 -0.0000
52 O :fxxz 0.1718 -0.0078 0.2671 0.2245 -0.1304 0.3677 -0.0953
53 O :fyyz 0.1718 0.0078 0.2671 0.2245 -0.1304 0.3677 0.0953
54 O :fzzz 0.1214 0.0000 0.2869 0.1841 0.0315 0.3551 0.0000
55 O :g500 -0.0008 0.0002 -0.0067 0.0190 0.0024 -0.0016 0.0081
56 O :g500 -0.0015 0.0000 -0.0135 0.0380 0.0048 -0.0032 0.0000
57 O :g500 0.0029 -0.0010 -0.0217 0.0232 -0.0045 -0.0022 0.0210
58 O :g500 -0.0008 -0.0002 -0.0067 0.0190 0.0024 -0.0016 -0.0081
59 O :g500 0.0029 0.0010 -0.0217 0.0232 -0.0045 -0.0022 -0.0210
60 O :g500 0.0081 0.0000 -0.0101 0.0121 -0.0292 0.0048 0.0000
Orbital 15
1 C :s -0.0870
2 C :s -0.6408
3 C :s 6.1828
4 C :s -8.6113
5 C :s -1.1597
6 C :pz -0.5133
7 C :pz 2.4710
8 C :pz -11.4340
9 C :pz -1.2236
10 C :dxx -0.0117
11 C :dyy -0.0117
12 C :dzz 0.2529
13 C :dxx 0.4355
14 C :dyy 0.4355
15 C :dzz -1.6307
16 C :dxx 0.4996
17 C :dyy 0.4996
18 C :dzz -2.7710
21 C :fzzz -0.1134
22 C :fxxz 0.6151
23 C :fyyz 0.6151
24 C :fzzz -0.0693
27 C :g500 0.1416
29 C :g500 0.1416
30 C :g500 0.0788
31 O :s 0.0103
32 O :s 0.2603
33 O :s 1.7140
34 O :s 4.2376
35 O :s 5.6063
36 O :pz -0.1256
37 O :pz -0.1083
38 O :pz 1.0116
39 O :pz 1.8409
40 O :dxx 0.0263
41 O :dyy 0.0263
42 O :dzz -0.0605
43 O :dxx 0.0750
44 O :dyy 0.0750
45 O :dzz 0.4364
46 O :dxx 1.5797
47 O :dyy 1.5797
48 O :dzz -1.8008
52 O :fxxz -0.0100
53 O :fyyz -0.0100
54 O :fzzz 0.3498
55 O :g500 0.0160
56 O :g500 0.0320
58 O :g500 0.0160
60 O :g500 -0.0497
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.6448 -0.0966 0.5417 -0.3306 -0.1321 1.2232 -0.0164
2 C :px -0.0394 -0.6888 -0.8383 0.9436 0.0128 2.7545 3.5370
3 C :px -0.1443 2.2831 4.8022 -0.3259 -4.2777 -13.0508 -2.5529
4 C :px -0.1388 -1.8282 -0.4072 2.1950 -0.6395 0.6652 1.5536
5 C :dxz 0.0360 0.0099 -0.0420 0.0206 -0.3102 0.0303 -0.1082
6 C :dxz -0.0177 -0.1143 0.3338 0.6671 0.8449 -0.3228 2.4914
7 C :dxz 0.0233 -0.2305 0.2213 1.5237 -2.9771 -0.5969 2.0143
8 C :fxxx -0.0009 -0.0155 -0.0218 0.0091 0.0149 0.0649 0.0306
9 C :fxyy -0.0009 -0.0155 -0.0218 0.0091 0.0149 0.0649 0.0306
10 C :fxzz 0.0074 -0.0189 -0.0190 0.0395 -0.0585 0.0548 0.1425
11 C :fxxx -0.0019 -0.2761 -0.4414 0.1926 0.2325 1.3464 0.8148
12 C :fxyy -0.0019 -0.2761 -0.4414 0.1926 0.2325 1.3464 0.8148
13 C :fxzz 0.0015 -0.3275 -0.3870 0.4821 -0.1499 1.2529 1.4823
14 C :g500 0.0049 0.0032 -0.0193 -0.0105 -0.1147 0.0143 -0.0829
15 C :g500 0.0049 0.0032 -0.0193 -0.0105 -0.1147 0.0143 -0.0829
16 C :g500 0.0065 0.0006 -0.0190 0.0025 -0.1720 0.0090 -0.0580
17 O :px 0.8274 0.3067 -0.1706 0.5679 0.4559 -0.0885 -0.4731
18 O :px -0.0166 0.0812 -0.2625 -0.4938 -1.2073 0.1175 -0.6647
19 O :px -0.0363 -0.0766 0.7373 0.7788 6.5378 -0.0907 -1.0657
20 O :px -0.0985 0.7722 -1.7407 -3.8841 2.1376 1.4010 -3.4661
21 O :dxz -0.0078 -0.0030 -0.0020 0.0192 -0.0129 -0.0228 0.0779
22 O :dxz -0.0342 -0.0034 -0.0427 -0.0377 -0.0421 -0.0050 -0.0414
23 O :dxz -0.0228 -0.1867 0.2086 0.9871 -0.7280 -0.3991 3.5191
24 O :fxxx 0.0002 0.0019 -0.0061 -0.0108 -0.0198 0.0026 -0.0160
25 O :fxyy 0.0002 0.0019 -0.0061 -0.0108 -0.0198 0.0026 -0.0160
26 O :fxzz 0.0041 0.0038 -0.0014 -0.0108 -0.0060 0.0019 -0.0273
27 O :fxxx -0.0008 0.0358 -0.1130 -0.2050 -0.5568 0.0371 -0.2598
28 O :fxyy -0.0008 0.0358 -0.1130 -0.2050 -0.5568 0.0371 -0.2598
29 O :fxzz 0.0020 0.0603 -0.1458 -0.3327 -0.4633 0.0953 -0.6844
30 O :g500 0.0014 -0.0004 0.0034 0.0098 -0.0157 -0.0085 0.0241
31 O :g500 0.0014 -0.0004 0.0034 0.0098 -0.0157 -0.0085 0.0241
32 O :g500 0.0001 -0.0038 0.0039 0.0198 -0.0238 -0.0080 0.0672
Orbital 8 9 10 11
1 C :px -0.0000 0.3595 -0.2974 0.8912
2 C :px 0.0000 -0.6208 1.8616 -2.5820
3 C :px 0.0000 -0.9524 -1.2971 12.6835
4 C :px -0.0000 -0.4457 -0.0808 -0.9048
5 C :dxz 0.0000 -0.6235 0.1960 0.3799
6 C :dxz -0.0000 2.8461 0.6563 -2.0989
7 C :dxz -0.0000 -2.2371 0.1811 0.8180
8 C :fxxx 0.0232 -0.0102 -0.0266 -0.0979
9 C :fxyy -0.0695 -0.0102 -0.0266 -0.0979
10 C :fxzz -0.0000 -0.1180 0.2067 -0.0997
11 C :fxxx -0.2166 -0.0974 0.6145 -1.7140
12 C :fxyy 0.6497 -0.0974 0.6145 -1.7140
13 C :fxzz -0.0000 -1.0824 -0.2354 -1.7396
14 C :g500 -0.0054 -0.2644 0.0060 0.1792
15 C :g500 0.0163 -0.2644 0.0060 0.1792
16 C :g500 0.0000 -0.4026 0.0083 0.1716
17 O :px -0.0000 -0.5460 0.2127 0.0602
18 O :px 0.0000 -2.5389 3.5188 0.7293
19 O :px -0.0000 12.4724 -13.2556 -2.3573
20 O :px 0.0000 0.7675 0.5703 -0.8566
21 O :dxz -0.0000 -0.0221 0.0472 0.0187
22 O :dxz 0.0000 -0.2096 0.0038 -0.1596
23 O :dxz -0.0000 -0.5965 1.9192 0.3697
24 O :fxxx -0.0009 -0.0442 0.0521 0.0082
25 O :fxyy 0.0026 -0.0442 0.0521 0.0082
26 O :fxzz 0.0000 -0.0176 0.0173 0.0237
27 O :fxxx 0.0020 -1.1649 1.4964 0.3020
28 O :fxyy -0.0059 -1.1649 1.4964 0.3020
29 O :fxzz 0.0000 -1.1733 1.1926 0.3044
30 O :g500 -0.0018 -0.0262 0.0031 0.0116
31 O :g500 0.0054 -0.0262 0.0031 0.0116
32 O :g500 -0.0000 -0.0214 0.0583 0.0127
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.6448 -0.0966 0.5417 -0.3306 0.1321 1.2232 -0.0164
2 C :py -0.0394 -0.6888 -0.8383 0.9436 -0.0128 2.7545 3.5370
3 C :py -0.1443 2.2831 4.8022 -0.3259 4.2777 -13.0508 -2.5529
4 C :py -0.1388 -1.8282 -0.4072 2.1950 0.6395 0.6652 1.5536
5 C :dyz 0.0360 0.0099 -0.0420 0.0206 0.3102 0.0303 -0.1082
6 C :dyz -0.0177 -0.1143 0.3338 0.6671 -0.8449 -0.3228 2.4914
7 C :dyz 0.0233 -0.2305 0.2213 1.5237 2.9771 -0.5969 2.0143
8 C :fxxy -0.0009 -0.0155 -0.0218 0.0091 -0.0149 0.0649 0.0306
9 C :fyyy -0.0009 -0.0155 -0.0218 0.0091 -0.0149 0.0649 0.0306
10 C :fyzz 0.0074 -0.0189 -0.0190 0.0395 0.0585 0.0548 0.1425
11 C :fxxy -0.0019 -0.2761 -0.4414 0.1926 -0.2325 1.3464 0.8148
12 C :fyyy -0.0019 -0.2761 -0.4414 0.1926 -0.2325 1.3464 0.8148
13 C :fyzz 0.0015 -0.3275 -0.3870 0.4821 0.1499 1.2529 1.4823
14 C :g500 0.0049 0.0032 -0.0193 -0.0105 0.1147 0.0143 -0.0829
15 C :g500 0.0049 0.0032 -0.0193 -0.0105 0.1147 0.0143 -0.0829
16 C :g500 0.0065 0.0006 -0.0190 0.0025 0.1720 0.0090 -0.0580
17 O :py 0.8274 0.3067 -0.1706 0.5679 -0.4559 -0.0885 -0.4731
18 O :py -0.0166 0.0812 -0.2625 -0.4938 1.2073 0.1175 -0.6647
19 O :py -0.0363 -0.0766 0.7373 0.7788 -6.5378 -0.0907 -1.0657
20 O :py -0.0985 0.7722 -1.7407 -3.8841 -2.1376 1.4010 -3.4661
21 O :dyz -0.0078 -0.0030 -0.0020 0.0192 0.0129 -0.0228 0.0779
22 O :dyz -0.0342 -0.0034 -0.0427 -0.0377 0.0421 -0.0050 -0.0414
23 O :dyz -0.0228 -0.1867 0.2086 0.9871 0.7280 -0.3991 3.5191
24 O :fxxy 0.0002 0.0019 -0.0061 -0.0108 0.0198 0.0026 -0.0160
25 O :fyyy 0.0002 0.0019 -0.0061 -0.0108 0.0198 0.0026 -0.0160
26 O :fyzz 0.0041 0.0038 -0.0014 -0.0108 0.0060 0.0019 -0.0273
27 O :fxxy -0.0008 0.0358 -0.1130 -0.2050 0.5568 0.0371 -0.2598
28 O :fyyy -0.0008 0.0358 -0.1130 -0.2050 0.5568 0.0371 -0.2598
29 O :fyzz 0.0020 0.0603 -0.1458 -0.3327 0.4633 0.0953 -0.6844
30 O :g500 0.0014 -0.0004 0.0034 0.0098 0.0157 -0.0085 0.0241
31 O :g500 0.0014 -0.0004 0.0034 0.0098 0.0157 -0.0085 0.0241
32 O :g500 0.0001 -0.0038 0.0039 0.0198 0.0238 -0.0080 0.0672
Orbital 8 9 10 11
1 C :py -0.0000 0.3595 -0.2974 0.8912
2 C :py -0.0000 -0.6208 1.8616 -2.5820
3 C :py 0.0000 -0.9524 -1.2971 12.6835
4 C :py 0.0000 -0.4457 -0.0808 -0.9048
5 C :dyz 0.0000 -0.6235 0.1960 0.3799
6 C :dyz -0.0000 2.8461 0.6563 -2.0989
7 C :dyz 0.0000 -2.2371 0.1811 0.8180
8 C :fxxy -0.0695 -0.0102 -0.0266 -0.0979
9 C :fyyy 0.0232 -0.0102 -0.0266 -0.0979
10 C :fyzz -0.0000 -0.1180 0.2067 -0.0997
11 C :fxxy 0.6497 -0.0974 0.6145 -1.7140
12 C :fyyy -0.2166 -0.0974 0.6145 -1.7140
13 C :fyzz -0.0000 -1.0824 -0.2354 -1.7396
14 C :g500 0.0163 -0.2644 0.0060 0.1792
15 C :g500 -0.0054 -0.2644 0.0060 0.1792
16 C :g500 0.0000 -0.4026 0.0083 0.1716
17 O :py 0.0000 -0.5460 0.2127 0.0602
18 O :py -0.0000 -2.5389 3.5188 0.7293
19 O :py 0.0000 12.4724 -13.2556 -2.3573
20 O :py -0.0000 0.7675 0.5703 -0.8566
21 O :dyz 0.0000 -0.0221 0.0472 0.0187
22 O :dyz 0.0000 -0.2096 0.0038 -0.1596
23 O :dyz 0.0000 -0.5965 1.9192 0.3697
24 O :fxxy 0.0026 -0.0442 0.0521 0.0082
25 O :fyyy -0.0009 -0.0442 0.0521 0.0082
26 O :fyzz 0.0000 -0.0176 0.0173 0.0237
27 O :fxxy -0.0059 -1.1649 1.4964 0.3020
28 O :fyyy 0.0020 -1.1649 1.4964 0.3020
29 O :fyzz -0.0000 -1.1733 1.1926 0.3044
30 O :g500 0.0054 -0.0262 0.0031 0.0116
31 O :g500 -0.0018 -0.0262 0.0031 0.0116
32 O :g500 -0.0000 -0.0214 0.0583 0.0127
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.4016 -0.1737 1.1565 0.3148 -2.4406 1.1187 0.3631
2 C :dxy -2.0685 0.8614 -7.0177 -2.5477 11.1427 -6.1852 0.0084
3 C :dxy 1.3141 -0.9650 0.9715 -0.5075 -1.0720 -0.0309 0.3511
4 C :fxyz -0.0030 -0.0488 -0.0533 -0.0373 -0.0954 -0.3349 0.0889
5 C :fxyz 0.0661 -0.2309 0.0902 -2.0476 0.0949 -0.7708 1.2956
6 C :g500 0.1931 -0.0867 0.5992 0.1799 -1.1661 0.5924 0.1635
7 C :g500 0.1931 -0.0867 0.5992 0.1799 -1.1661 0.5924 0.1635
8 C :g500 0.2003 -0.1556 0.5831 -0.0315 -1.2470 0.2614 0.3317
9 O :dxy 0.0041 0.0810 0.0200 0.0182 -0.0028 0.0282 -0.0678
10 O :dxy 0.0221 -0.2053 -0.1303 -0.0468 -0.3726 -0.7676 -0.2391
11 O :dxy -0.0233 1.5290 0.4866 2.1343 0.2461 1.8232 -1.3865
12 O :fxyz -0.0038 0.0010 -0.0040 0.0196 0.0213 0.0158 -0.0796
13 O :fxyz 0.0156 -0.1906 -0.0143 -0.5592 -0.1565 -1.1927 1.8079
14 O :g500 -0.0004 0.0162 0.0032 0.0137 -0.0042 -0.0040 -0.0515
15 O :g500 -0.0004 0.0162 0.0032 0.0137 -0.0042 -0.0040 -0.0515
16 O :g500 0.0020 0.0421 0.0260 0.0681 -0.0052 0.1124 -0.1000
Orbital 8 9 10
1 C :dxy -0.0000 0.0968 0.3184
2 C :dxy 0.0000 -1.3835 -7.7888
3 C :dxy -0.0000 -0.2629 0.3432
4 C :fxyz -0.0000 0.2614 -0.6312
5 C :fxyz 0.0000 -1.2820 -0.4314
6 C :g500 -0.2872 0.1811 0.8989
7 C :g500 0.2872 0.1811 0.8989
8 C :g500 -0.0000 -0.8855 0.4575
9 O :dxy -0.0000 0.1194 0.1174
10 O :dxy 0.0000 0.1095 -0.0061
11 O :dxy -0.0000 1.1439 0.6089
12 O :fxyz 0.0000 -0.0841 0.0580
13 O :fxyz 0.0000 -0.6719 -0.7265
14 O :g500 -0.0075 0.0778 0.0766
15 O :g500 0.0075 0.0778 0.0766
16 O :g500 -0.0000 0.2098 0.0607
Total CPU time used in SIRIUS : 2.64 seconds
Total wall time used in SIRIUS : 0.96 seconds
Date and time (Linux) : Wed Jan 22 13:58:36 2020
Host name : nazare053.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 : -112.6467106507249412
Iter. 1: Coupled cluster CC2 energy : -112.6466539773159212
Iter. 2: Coupled cluster CC2 energy : -112.6486411030011823
Iter. 3: Coupled cluster CC2 energy : -112.6488601674383716
Iter. 4: Coupled cluster CC2 energy : -112.6488047340958047
Iter. 5: Coupled cluster CC2 energy : -112.6488048365089725
Iter. 6: Coupled cluster CC2 energy : -112.6488062513927844
Iter. 7: Coupled cluster CC2 energy : -112.6488062531978755
CC2 energy converged to within 0.10D-07 is -112.648806253198
Final 2-norm of the CC vector function: 9.79150026D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.2256471792
Total MP2 energy: -112.6467106507
Total CC2 energy: -112.6488062532
+--------------------------------------------+
! 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 0.4483194133 12.1993918031
2 0.4934681625 13.4279517661
3 0.6333777975 17.2350865984
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.200486839935891
@@ 1 2 -112.155338090663406
@@ 1 3 -112.015428455676513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5460 %
Double Excitation Contribution : 3.4540 %
||T1||/||T2|| : 5.2870
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 | | 0.972191 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063523 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.073937 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.051262 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.062133 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.062133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196516
Printed all double excitations greater than 0.037170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4683 %
Double Excitation Contribution : 2.5317 %
||T1||/||T2|| : 6.2048
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 | | 0.972593 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.044050 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.087091 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.047106 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.039574 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.039574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197452
Printed all double excitations greater than 0.031823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2631 %
Double Excitation Contribution : 3.7369 %
||T1||/||T2|| : 5.0755
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 | | 0.962505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053733 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.084567 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.059270 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.062728 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.062728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038662
--------------------------
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 0.4182096468 11.3800633783
2 0.4564188385 12.4197883745
3 0.6176578847 16.8073260113
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.230596606437743
@@ 1 2 -112.192387414717885
@@ 1 3 -112.031148368482050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3153 %
Double Excitation Contribution (+/-): 0.1731 % / 0.5116 %
||T1||/||T2|| : 12.0440
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 | | 0.821818 |
| 1 1 | 2 5 | 222 | | -0.532357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.019256 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.021772 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.023616 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.023616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.016549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1982 %
Double Excitation Contribution (+/-): 0.1724 % / 0.6294 %
||T1||/||T2|| : 11.1230
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 | | 0.524967 |
| 1 1 | 2 5 | 222 | | 0.813185 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041436 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.023736 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.018684 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.018684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8972 %
Double Excitation Contribution (+/-): 0.2844 % / 0.8183 %
||T1||/||T2|| : 9.4700
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 | | 0.932759 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029643 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.032192 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.022562 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (+) 38449 | 0.022709 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | 0.029301 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (+) 47501 | 0.022709 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | 0.029301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021003
*******************************************************************************
--------------------------
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. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4199242754 11.4267207982
2 0.5384290021 14.6513984447
3 0.6529819303 17.7685421877
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.228881977755151
@@ 2 2 -112.110377251141358
@@ 2 3 -111.995824322893881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5024 %
Double Excitation Contribution : 3.4976 %
||T1||/||T2|| : 5.2527
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 | | 0.950342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.046206 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.044968 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.064245 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.085093 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.056256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196471
Printed all double excitations greater than 0.037404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3076 %
Double Excitation Contribution : 2.6924 %
||T1||/||T2|| : 6.0118
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 | | 0.208958 |
| 2 1 | 2 5 | 126 | | 0.936347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.033195 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055835 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.037396 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.043923 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.042295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197289
Printed all double excitations greater than 0.032817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3788 %
Double Excitation Contribution : 4.6212 %
||T1||/||T2|| : 4.5431
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 | | 0.881847 |
| 2 1 | 2 4 | 95 | | -0.329702 |
| 2 1 | 3 4 | 96 | | 0.213863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.050815 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.056057 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.057083 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.065819 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | 0.059150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195324
Printed all double excitations greater than 0.042994
*******************************************************************************
--------------------------
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. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3508045532 9.5458774803
2 0.4970855624 13.5263862229
3 0.6225527113 16.9405210189
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.298001699977391
@@ 2 2 -112.151720690827872
@@ 2 3 -112.026253541869352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4494 %
Double Excitation Contribution (+/-): 0.1206 % / 0.4300 %
||T1||/||T2|| : 13.4391
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 | | 0.806860 |
| 2 1 | 2 5 | 126 | | -0.517786 |
| 2 1 | 3 5 | 127 | | 0.260383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.017060 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.015860 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022659 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.017348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1867 %
Double Excitation Contribution (+/-): 0.1813 % / 0.6320 %
||T1||/||T2|| : 11.0437
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 | | 0.558089 |
| 2 1 | 2 5 | 126 | | 0.791903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.020945 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022168 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.023717 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5850 %
Double Excitation Contribution (+/-): 0.4280 % / 0.9870 %
||T1||/||T2|| : 8.3468
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 | | 0.807525 |
| 2 1 | 2 4 | 95 | | -0.490698 |
| 2 1 | 3 4 | 96 | | 0.256278 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.024391 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.025051 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.024424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023791
*******************************************************************************
--------------------------
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. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4199242754 11.4267207982
2 0.5384290021 14.6513984447
3 0.6529819303 17.7685421877
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.228881977755165
@@ 3 2 -112.110377251141330
@@ 3 3 -111.995824322893867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5024 %
Double Excitation Contribution : 3.4976 %
||T1||/||T2|| : 5.2527
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 | | 0.950342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.044968 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.046206 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.064245 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.085093 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.056256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196471
Printed all double excitations greater than 0.037404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3076 %
Double Excitation Contribution : 2.6924 %
||T1||/||T2|| : 6.0118
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 | | 0.208958 |
| 3 1 | 2 5 | 126 | | 0.936347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.033195 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.042295 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055835 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.037396 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.043923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197289
Printed all double excitations greater than 0.032817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3788 %
Double Excitation Contribution : 4.6212 %
||T1||/||T2|| : 4.5431
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 | | 0.881847 |
| 3 1 | 2 4 | 95 | | -0.329702 |
| 3 1 | 3 4 | 96 | | 0.213863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.050815 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.065819 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.059150 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.056057 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | 0.057083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195324
Printed all double excitations greater than 0.042994
*******************************************************************************
--------------------------
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. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3508045532 9.5458774803
2 0.4970855624 13.5263862229
3 0.6225527113 16.9405210189
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.298001699977377
@@ 3 2 -112.151720690827915
@@ 3 3 -112.026253541869323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4494 %
Double Excitation Contribution (+/-): 0.1206 % / 0.4300 %
||T1||/||T2|| : 13.4391
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 | | 0.806860 |
| 3 1 | 2 5 | 126 | | -0.517786 |
| 3 1 | 3 5 | 127 | | 0.260383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.017060 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.015860 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022659 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.017348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1867 %
Double Excitation Contribution (+/-): 0.1813 % / 0.6320 %
||T1||/||T2|| : 11.0437
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 | | 0.558089 |
| 3 1 | 2 5 | 126 | | 0.791903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.020945 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022168 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.023717 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5850 %
Double Excitation Contribution (+/-): 0.4280 % / 0.9870 %
||T1||/||T2|| : 8.3468
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 | | 0.807525 |
| 3 1 | 2 4 | 95 | | -0.490698 |
| 3 1 | 3 4 | 96 | | 0.256278 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.024424 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.024391 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.025051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023791
*******************************************************************************
--------------------------
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 0.6959769094 18.9384950826
2 0.7010275044 19.0759287652
3 0.7321059726 19.9216169036
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.952829343810706
@@ 4 2 -111.947778748754629
@@ 4 3 -111.916700280569245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0928 %
Double Excitation Contribution : 2.9072 %
||T1||/||T2|| : 5.7791
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 | | 0.581142 |
| 2 3 | 2 1 | 113 | | -0.329746 |
| 3 2 | 1 1 | 81 | | -0.581142 |
| 3 2 | 2 1 | 82 | | 0.329746 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008077 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008077 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.010433 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.007823 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.010433 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.007823 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.007432 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010269 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.007526 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.013843 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010719 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.007378 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.007680 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.007432 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010269 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.013843 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.010719 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.007378 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.007680 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.007432 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.013843 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.010719 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.007680 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.010269 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.007378 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.007526 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007432 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.013843 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.010719 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.007680 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010269 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.007378 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.008133 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.018226 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.015408 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.007503 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.009225 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.013548 |
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.007457 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.023557 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.010323 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.008133 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.010125 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.015897 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.013617 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.007401 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.029299 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026501 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.009634 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011260 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.012569 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.008366 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.014717 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.007388 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.010439 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.008366 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.012310 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008929 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008133 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010125 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.015897 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.013617 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.007401 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.029299 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026501 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009634 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011260 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.007285 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008929 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.018226 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.015408 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.007503 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.009225 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.013548 |
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.007457 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.029299 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.029089 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.009142 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.013734 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.010439 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.008366 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.012310 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.008133 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.029299 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.029089 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.009142 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.013734 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.007285 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.023557 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.010323 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.012569 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.008366 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.014717 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.007388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197071
Printed all double excitations greater than 0.006820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7554 %
Double Excitation Contribution : 3.2446 %
||T1||/||T2|| : 5.4608
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 | | 0.595461 |
| 2 3 | 2 1 | 113 | | -0.309224 |
| 3 2 | 1 1 | 81 | | 0.595461 |
| 3 2 | 2 1 | 82 | | -0.309224 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | 0.010008 |
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009974 |
| 3 2 1 1 | 1 1 5 3 | 125 63 | 14137 | -0.007428 |
| 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | 0.007377 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | -0.007317 |
| 3 2 1 1 | 1 1 4 4 | 94 94 | 21112 | 0.011549 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | -0.010822 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009974 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | -0.010822 |
| 3 2 1 1 | 2 2 4 4 | 95 95 | 21339 | 0.007713 |
| 3 2 1 1 | 1 1 3 5 | 63 125 | 28087 | -0.007428 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.022340 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.020548 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.011761 |
| 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | 0.007377 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.020548 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.013501 |
| 3 2 1 1 | 3 2 5 5 | 127 126 | 28377 | 0.007285 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.007317 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.011761 |
| 3 2 1 1 | 2 3 5 5 | 126 127 | 28602 | 0.007285 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007563 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010464 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | 0.008118 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.013782 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.010576 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.007485 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.009035 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.009035 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.008118 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007563 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.013782 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.010576 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.007485 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010464 |
| 4 1 2 2 | 4 20 1 1 | 159 175 | 39483 | 0.009826 |
| 1 1 3 2 | 40 1 1 1 | 211 156 | 35241 | 0.009121 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.019137 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.016103 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | 0.007913 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.009676 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.014137 |
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | -0.007821 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.024903 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.010637 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008320 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010377 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.016754 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.014123 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.007645 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.031687 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.027077 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.009430 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | 0.007354 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.011622 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.012248 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | 0.008264 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.013935 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.010438 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | 0.009742 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.012520 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.009302 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008320 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010377 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.016754 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.014123 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.007645 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.031687 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.027077 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009430 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | 0.007354 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011622 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.009302 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.019137 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.016103 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.007913 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.009676 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.014137 |
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.007821 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.035062 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031270 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.009871 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.014280 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.010438 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.009742 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.012520 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.035062 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031270 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.009871 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.014280 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.024903 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.010637 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.012248 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.008264 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.013935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.007205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5952 %
Double Excitation Contribution : 3.4048 %
||T1||/||T2|| : 5.3264
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 | | 0.977421 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.056432 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.059200 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.064026 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.042039 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.054299 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.039873 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | 0.039873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196566
Printed all double excitations greater than 0.036904
*******************************************************************************
--------------------------
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 0.6656108105 18.1121914989
2 0.6957251246 18.9316436695
3 0.7215457919 19.6342597675
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.983195442693642
@@ 4 2 -111.953081128618123
@@ 4 3 -111.927260461335166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2168 %
Double Excitation Contribution (+/-): 0.2192 % / 0.5640 %
||T1||/||T2|| : 11.2552
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 | | 0.520661 |
| 2 3 | 2 1 | 113 | | -0.339320 |
| 3 2 | 1 1 | 81 | | 0.520661 |
| 3 2 | 2 1 | 82 | | -0.339320 |
| 4 1 | 1 5 | 65 | | -0.349826 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.003822 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.003897 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004486 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.006644 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.006644 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004486 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.003897 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.003822 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.007222 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.009516 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.004620 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.007145 |
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.004204 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.007504 |
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.004374 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007352 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007685 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005551 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006550 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.004030 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.003911 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005016 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005809 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.007143 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.009660 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005209 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.004611 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.003576 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005265 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004640 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.005023 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.006523 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.004939 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.005864 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010579 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.009783 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.010859 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005664 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.003967 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.004302 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004839 |
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.003698 |
| 4 1 1 1 | 9 29 4 4 | 57 194 | (+) 78539 | -0.003543 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.006056 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006946 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.005076 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.003961 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006169 |
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.003832 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.003887 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.003850 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.003576 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005265 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004640 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.005023 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.006523 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004939 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.005864 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010579 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.010859 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.003967 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004839 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.003816 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.009783 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005664 |
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.003832 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.003887 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.003850 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007352 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007685 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005551 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006550 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.004030 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.003911 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005016 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005809 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.012083 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.012705 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004189 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005995 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.005076 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.003961 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006169 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.007504 |
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.004374 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.012083 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.012705 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004189 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005995 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.003816 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.007143 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.009660 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005209 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004611 |
| 2 1 3 1 | 27 47 1 5 | 138 267 | (+) 88986 | -0.003543 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.006056 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006946 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.004302 |
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.003698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.003540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9404 %
Double Excitation Contribution (+/-): 0.2787 % / 0.7809 %
||T1||/||T2|| : 9.6630
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 | | -0.586825 |
| 2 3 | 2 1 | 113 | | 0.332270 |
| 3 2 | 1 1 | 81 | | 0.586825 |
| 3 2 | 2 1 | 82 | | -0.332270 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | -0.004925 |
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004961 |
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.005661 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.005435 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.004961 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | 0.005435 |
| 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005187 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.012183 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.010807 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006333 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.010807 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.007606 |
| 3 2 1 1 | 3 2 5 5 | 127 126 | (-) 28377 | -0.004216 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.006333 |
| 3 2 1 1 | 2 3 5 5 | 126 127 | (-) 28602 | -0.004216 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004426 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004426 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.004426 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.004426 |
| 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | 0.004911 |
| 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | -0.004911 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.008768 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.009200 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006605 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007778 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.004776 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.004657 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005917 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.006839 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.008093 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.011890 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005534 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005209 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005281 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005109 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006041 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008024 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005212 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006873 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013110 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.012279 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.012606 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.007120 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.004385 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.005043 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.005623 |
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.004381 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.006225 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006958 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.005361 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005002 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006655 |
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | 0.004367 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.004521 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.004507 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.005281 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.005109 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.006041 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.008024 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005212 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006873 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.013110 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012606 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | 0.004385 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005623 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012279 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.007120 |
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | -0.004367 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004521 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004507 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.008768 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.009200 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006605 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007778 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.004776 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.004657 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.005917 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.006839 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.016468 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015452 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005092 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006993 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.005361 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.005002 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006655 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.016468 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015452 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005092 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006993 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.008093 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.011890 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005534 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005209 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.006225 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.006958 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.005043 |
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | -0.004381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.004118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2483 %
Double Excitation Contribution (+/-): 0.1498 % / 0.6019 %
||T1||/||T2|| : 11.4904
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 | | 0.930116 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.020447 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.026931 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.019870 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.018401 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.018401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017340
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 : -112.6488062531978755
Iter. 1: Coupled cluster CCSD energy : -112.6524368106038310
Iter. 2: Coupled cluster CCSD energy : -112.6575374274018628
Iter. 3: Coupled cluster CCSD energy : -112.6575283095250626
Iter. 4: Coupled cluster CCSD energy : -112.6574835240321590
Iter. 5: Coupled cluster CCSD energy : -112.6574926118593112
Iter. 6: Coupled cluster CCSD energy : -112.6574921081038809
Iter. 7: Coupled cluster CCSD energy : -112.6574919643416024
Iter. 8: Coupled cluster CCSD energy : -112.6574918695014844
Iter. 9: Coupled cluster CCSD energy : -112.6574918666685079
CCSD energy converged to within 0.10D-07 is -112.657491866669
Final 2-norm of the CC vector function: 8.97175639D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.2256471792
Total RSTAR energy: -112.6488062532
Total CCSD energy: -112.6574918667
+--------------------------------------------+
! 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 0.4473293954 12.1724520462
2 0.4902562392 13.3405508849
3 0.6324688284 17.2103522915
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.210162471284804
@@ 1 2 -112.167235627515112
@@ 1 3 -112.025023038229534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3885 %
Double Excitation Contribution : 4.6115 %
||T1||/||T2|| : 4.5480
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 | | 0.965863 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.062513 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.084388 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.064886 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.069108 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.069108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1598 %
Double Excitation Contribution : 3.8402 %
||T1||/||T2|| : 5.0040
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 | | 0.965537 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.054619 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.102501 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.074692 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.042315 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.042315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196122
Printed all double excitations greater than 0.039193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0909 %
Double Excitation Contribution : 4.9091 %
||T1||/||T2|| : 4.4012
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 | | 0.955457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.054106 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.094137 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.072243 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.069812 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.069812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195029
Printed all double excitations greater than 0.044313
--------------------------
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 0.4175513854 11.3621511751
2 0.4555077462 12.3949962919
3 0.6172090003 16.7951112442
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.239940481283696
@@ 1 2 -112.201984120490721
@@ 1 3 -112.040282866396993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1060 %
Double Excitation Contribution (+/-): 0.1682 % / 0.7258 %
||T1||/||T2|| : 10.5286
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 | | 0.824556 |
| 1 1 | 2 5 | 222 | | -0.525819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.020754 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.024984 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.027597 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.027597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9678 %
Double Excitation Contribution (+/-): 0.1486 % / 0.8836 %
||T1||/||T2|| : 9.7920
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 | | 0.518010 |
| 1 1 | 2 5 | 222 | | 0.814847 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.046002 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.028825 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020852 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6875 %
Double Excitation Contribution (+/-): 0.2504 % / 1.0621 %
||T1||/||T2|| : 8.6713
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 | | 0.922743 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029353 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.036058 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.027800 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | 0.032525 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | 0.032525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022913
*******************************************************************************
--------------------------
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 0.4167640420 11.3407264728
2 0.5372165029 14.6184046652
3 0.6588179148 17.9273474043
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.240727824630596
@@ 2 2 -112.120275363736667
@@ 2 3 -111.998673951859274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0737 %
Double Excitation Contribution : 4.9263 %
||T1||/||T2|| : 4.3931
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 | | 0.941946 |
| 2 1 | 2 5 | 126 | | -0.197379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.054080 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.050831 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.068409 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.098324 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.073075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3069 %
Double Excitation Contribution : 3.6931 %
||T1||/||T2|| : 5.1066
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 | | 0.212873 |
| 2 1 | 2 5 | 126 | | 0.930385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.040159 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.072173 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.049183 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.049997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196272
Printed all double excitations greater than 0.038435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0159 %
Double Excitation Contribution : 4.9841 %
||T1||/||T2|| : 4.3662
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 | | 0.860783 |
| 2 1 | 2 4 | 95 | | -0.361384 |
| 2 1 | 3 4 | 96 | | 0.231081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.047237 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.050442 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.060611 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | 0.055061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.194952
Printed all double excitations greater than 0.044650
*******************************************************************************
--------------------------
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 0.3496737867 9.5151077590
2 0.4947269313 13.4622046068
3 0.6259028002 17.0316815747
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.307818079931948
@@ 2 2 -112.162764935361125
@@ 2 3 -112.031589066454430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2337 %
Double Excitation Contribution (+/-): 0.1131 % / 0.6531 %
||T1||/||T2|| : 11.3799
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 | | 0.807781 |
| 2 1 | 2 5 | 126 | | -0.514525 |
| 2 1 | 3 5 | 127 | | 0.260218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.020959 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019723 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.028953 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.023114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8816 %
Double Excitation Contribution (+/-): 0.1701 % / 0.9483 %
||T1||/||T2|| : 9.4027
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 | | 0.554270 |
| 2 1 | 2 5 | 126 | | 0.792504 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026303 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027013 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030851 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.025793 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.022505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5862 %
Double Excitation Contribution (+/-): 0.3326 % / 1.0812 %
||T1||/||T2|| : 8.3506
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 | | 0.784911 |
| 2 1 | 2 4 | 95 | | -0.514745 |
| 2 1 | 3 4 | 96 | | 0.270240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.005702 |
| 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.006759 |
| 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005489 |
| 2 1 1 1 | 23 30 2 3 | 54 140 | (+) 31468 | -0.005340 |
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.020003 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.009144 |
| 2 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.011708 |
| 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.015883 |
| 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.006575 |
| 2 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.008339 |
| 2 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013325 |
| 2 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008029 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.010064 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.007143 |
| 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.005111 |
| 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.007033 |
| 2 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.007695 |
| 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.008518 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.015816 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021335 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | -0.010347 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.017399 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.017350 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.022766 |
| 2 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.008550 |
| 2 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.013395 |
| 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.005140 |
| 2 1 1 1 | 13 31 1 3 | 13 141 | (+) 31653 | -0.004848 |
| 2 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | -0.005269 |
| 2 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007665 |
| 2 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005902 |
| 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.010227 |
| 2 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.007131 |
| 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.005703 |
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.006253 |
| 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.012795 |
| 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.013348 |
| 2 1 1 1 | 29 32 3 3 | 91 142 | (+) 31957 | -0.005430 |
| 2 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008000 |
| 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.006868 |
| 2 1 1 1 | 2 32 4 3 | 95 142 | (-) 31961 | -0.005215 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | -0.008473 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.012386 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | 0.009385 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.014906 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.010042 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.014307 |
| 2 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.005250 |
| 2 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.008513 |
| 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.006484 |
| 2 1 1 1 | 2 32 5 3 | 126 142 | (-) 31992 | -0.005140 |
| 2 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.007152 |
| 2 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.007088 |
| 2 1 1 1 | 5 34 1 3 | 5 144 | (+) 32323 | -0.006059 |
| 2 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.008825 |
| 2 1 1 1 | 22 35 3 3 | 84 145 | (-) 32628 | 0.004902 |
| 2 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.007236 |
| 2 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.006666 |
| 2 1 1 1 | 19 38 3 3 | 81 148 | (-) 33303 | -0.005420 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.005858 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.007138 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.007934 |
| 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.009619 |
| 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.009049 |
| 2 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.005849 |
| 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.006391 |
| 2 1 1 1 | 29 21 5 4 | 153 186 | (+) 41963 | 0.004795 |
| 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.008651 |
| 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.009398 |
| 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.007235 |
| 2 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | 0.005671 |
| 2 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.007146 |
| 2 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.005703 |
| 2 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | 0.007202 |
| 1 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.005701 |
| 1 1 2 1 | 29 39 1 2 | 184 94 | (-) 21202 | -0.006513 |
| 1 1 2 1 | 32 39 1 2 | 187 94 | (-) 21205 | -0.005784 |
| 1 1 2 1 | 8 30 1 3 | 163 140 | (-) 31577 | -0.005010 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.016874 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | 0.015025 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.015026 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.021345 |
| 1 1 2 1 | 51 30 1 3 | 206 140 | (+) 31620 | 0.009545 |
| 1 1 2 1 | 51 30 1 3 | 206 140 | (-) 31620 | -0.012856 |
| 1 1 2 1 | 55 30 1 3 | 210 140 | (+) 31624 | -0.007063 |
| 1 1 2 1 | 55 30 1 3 | 210 140 | (-) 31624 | 0.007245 |
| 1 1 2 1 | 49 31 1 3 | 204 141 | (-) 31844 | 0.011706 |
| 1 1 2 1 | 53 31 1 3 | 208 141 | (-) 31848 | 0.007066 |
| 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | -0.008747 |
| 1 1 2 1 | 45 33 1 3 | 200 143 | (-) 32292 | 0.006842 |
| 4 1 3 1 | 1 30 1 3 | 211 140 | (-) 31625 | -0.005421 |
| 4 1 3 1 | 3 31 1 3 | 213 141 | (-) 31853 | 0.004768 |
| 4 1 3 1 | 6 31 1 3 | 216 141 | (-) 31856 | -0.007528 |
| 4 1 3 1 | 10 31 1 3 | 220 141 | (-) 31860 | -0.005171 |
| 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.009619 |
| 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009398 |
| 4 3 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.007202 |
| 4 3 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.005671 |
| 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.005111 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.004964 |
| 4 1 1 3 | 15 7 3 1 | 47 178 | (-) 101343 | 0.006790 |
| 4 1 1 3 | 16 7 3 1 | 48 178 | (-) 101344 | -0.005972 |
| 4 1 1 3 | 1 7 4 1 | 49 178 | (-) 101345 | 0.005460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.004756
*******************************************************************************
--------------------------
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 0.4167640420 11.3407264728
2 0.5372165029 14.6184046652
3 0.6588179148 17.9273474043
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.240727824630639
@@ 3 2 -112.120275363736781
@@ 3 3 -111.998673951859274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0737 %
Double Excitation Contribution : 4.9263 %
||T1||/||T2|| : 4.3931
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 | | 0.941946 |
| 3 1 | 2 5 | 126 | | -0.197379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.050831 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.054080 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.068409 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.098324 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.073075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3069 %
Double Excitation Contribution : 3.6931 %
||T1||/||T2|| : 5.1066
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 | | 0.212873 |
| 3 1 | 2 5 | 126 | | 0.930385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.040159 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.049997 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.072173 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.049183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196272
Printed all double excitations greater than 0.038435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0159 %
Double Excitation Contribution : 4.9841 %
||T1||/||T2|| : 4.3662
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 | | 0.860783 |
| 3 1 | 2 4 | 95 | | -0.361384 |
| 3 1 | 3 4 | 96 | | 0.231081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060611 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.055061 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.047237 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | 0.050442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.194952
Printed all double excitations greater than 0.044650
*******************************************************************************
--------------------------
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 0.3496737867 9.5151077590
2 0.4947269313 13.4622046068
3 0.6259028002 17.0316815747
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.307818079931948
@@ 3 2 -112.162764935361281
@@ 3 3 -112.031589066454416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2337 %
Double Excitation Contribution (+/-): 0.1131 % / 0.6531 %
||T1||/||T2|| : 11.3799
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 | | 0.807781 |
| 3 1 | 2 5 | 126 | | -0.514525 |
| 3 1 | 3 5 | 127 | | 0.260218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.020959 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019723 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.028953 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.023114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8816 %
Double Excitation Contribution (+/-): 0.1701 % / 0.9483 %
||T1||/||T2|| : 9.4027
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 | | 0.554270 |
| 3 1 | 2 5 | 126 | | 0.792504 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026303 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027013 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030851 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.025793 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.022505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5862 %
Double Excitation Contribution (+/-): 0.3326 % / 1.0812 %
||T1||/||T2|| : 8.3506
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 | | 0.784911 |
| 3 1 | 2 4 | 95 | | -0.514745 |
| 3 1 | 3 4 | 96 | | 0.270240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.006513 |
| 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.006759 |
| 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005489 |
| 3 1 1 1 | 23 30 2 3 | 54 140 | (+) 31468 | -0.005340 |
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.020003 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.009144 |
| 3 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.011708 |
| 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.015883 |
| 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.006575 |
| 3 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.008339 |
| 3 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013325 |
| 3 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008029 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.010064 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.007143 |
| 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.005111 |
| 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.007033 |
| 3 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.007695 |
| 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.008518 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.016874 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.015025 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.015026 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.021345 |
| 3 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.009545 |
| 3 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.012856 |
| 3 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | -0.007063 |
| 3 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007245 |
| 3 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005421 |
| 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.010227 |
| 3 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.007131 |
| 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.005703 |
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.012386 |
| 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.014906 |
| 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.014307 |
| 3 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008513 |
| 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.006484 |
| 3 1 1 1 | 2 32 4 3 | 95 142 | (-) 31961 | -0.005140 |
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.006253 |
| 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.012795 |
| 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.013348 |
| 3 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.005430 |
| 3 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.008000 |
| 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.006868 |
| 3 1 1 1 | 2 32 5 3 | 126 142 | (-) 31992 | -0.005215 |
| 3 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.007152 |
| 3 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.007088 |
| 3 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.006842 |
| 3 1 1 1 | 22 35 4 3 | 115 145 | (-) 32659 | -0.004902 |
| 3 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.007236 |
| 3 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.006666 |
| 3 1 1 1 | 19 38 4 3 | 112 148 | (-) 33334 | -0.005420 |
| 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.005858 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.007138 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.007934 |
| 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.009619 |
| 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.009049 |
| 3 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.005849 |
| 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.006391 |
| 3 1 1 1 | 29 21 5 4 | 153 186 | (+) 41963 | 0.004795 |
| 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.008651 |
| 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.009398 |
| 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.007235 |
| 3 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | -0.005671 |
| 3 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.007146 |
| 3 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.005703 |
| 3 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | -0.007202 |
| 4 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.005784 |
| 4 1 2 1 | 8 30 1 3 | 163 140 | (-) 31577 | -0.005010 |
| 1 1 3 1 | 13 39 1 2 | 184 94 | (-) 21202 | -0.005702 |
| 1 1 3 1 | 16 39 1 2 | 187 94 | (-) 21205 | -0.005701 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.021335 |
| 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | 0.017399 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.022766 |
| 1 1 3 1 | 35 30 1 3 | 206 140 | (-) 31620 | -0.013395 |
| 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | 0.005140 |
| 1 1 3 1 | 39 30 1 3 | 210 140 | (-) 31624 | 0.007665 |
| 1 1 3 1 | 40 30 1 3 | 211 140 | (-) 31625 | -0.005902 |
| 1 1 3 1 | 33 31 1 3 | 204 141 | (-) 31844 | 0.011706 |
| 1 1 3 1 | 37 31 1 3 | 208 141 | (-) 31848 | 0.007066 |
| 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | -0.008747 |
| 1 1 3 1 | 42 31 1 3 | 213 141 | (-) 31853 | 0.004768 |
| 1 1 3 1 | 45 31 1 3 | 216 141 | (-) 31856 | -0.007528 |
| 1 1 3 1 | 49 31 1 3 | 220 141 | (-) 31860 | -0.005171 |
| 1 1 3 1 | 29 33 1 3 | 200 143 | (-) 32292 | 0.008825 |
| 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.009619 |
| 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.009398 |
| 4 2 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.007202 |
| 4 2 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.005671 |
| 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.005111 |
| 4 2 1 1 | 1 5 1 5 | 1 129 | (+) 94339 | -0.008550 |
| 4 2 1 1 | 1 5 1 5 | 1 129 | (-) 94339 | -0.005460 |
| 4 2 1 1 | 3 5 1 5 | 3 129 | (+) 94341 | 0.004848 |
| 4 2 1 1 | 5 5 1 5 | 5 129 | (+) 94343 | 0.005269 |
| 4 2 1 1 | 9 8 2 5 | 25 132 | (+) 94789 | 0.006059 |
| 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | 0.008473 |
| 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | -0.009385 |
| 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.010042 |
| 3 2 2 1 | 5 6 1 5 | 85 130 | (+) 94565 | 0.005250 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.015816 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.004964 |
| 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | 0.010347 |
| 2 2 3 1 | 30 4 1 5 | 141 128 | (-) 94337 | 0.006790 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.017350 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (-) 94338 | -0.005972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.004756
*******************************************************************************
--------------------------
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 0.6929875818 18.8571513415
2 0.6933472055 18.8669371985
3 0.7249078304 19.7257454910
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.964504284855010
@@ 4 2 -111.964144661215130
@@ 4 3 -111.932584036225478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3953 %
Double Excitation Contribution : 3.6047 %
||T1||/||T2|| : 5.1712
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 | | 0.571529 |
| 2 3 | 2 1 | 113 | | -0.337334 |
| 3 2 | 1 1 | 81 | | -0.571529 |
| 3 2 | 2 1 | 82 | | 0.337334 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.008044 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008054 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.008044 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.025811 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.017273 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.009669 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.025811 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008054 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.017273 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.009669 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010403 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.008272 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.017200 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.008630 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.015723 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.009620 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.011739 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010403 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.017200 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | 0.008630 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015723 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.009620 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.011739 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.017200 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015723 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.011739 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.010403 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | -0.008630 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.009620 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.008272 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.017200 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015723 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.011739 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010403 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.008630 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.009620 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.011934 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.009233 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.015459 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.012907 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.007805 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.011751 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.025940 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.011842 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.011934 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.011634 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.018422 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015251 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.008316 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.026477 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.008607 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.024768 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.009375 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.010405 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.014147 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.010838 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.017536 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008489 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.012257 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.010838 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.013377 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008104 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.011934 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.011634 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.018422 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.015251 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008316 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.026477 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.008607 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.024768 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.009375 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.010405 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.008558 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.009233 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.008458 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.008496 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.008659 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.008783 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008104 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.008496 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.015459 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.012907 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.007805 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.011751 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.026477 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.028854 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.009505 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.013926 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.012257 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.010838 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.013377 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.011934 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.009233 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.026477 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.028854 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.009505 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.013926 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.008558 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.009233 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.008458 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.008659 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.008783 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.025940 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.011842 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.014147 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.010838 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.017536 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196362
Printed all double excitations greater than 0.007594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8165 %
Double Excitation Contribution : 6.1835 %
||T1||/||T2|| : 3.8951
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 | | 0.566891 |
| 2 3 | 2 1 | 113 | | -0.326497 |
| 3 2 | 1 1 | 81 | | 0.566891 |
| 3 2 | 2 1 | 82 | | -0.326497 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.072364 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.073488 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.073488 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.056378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.193718
Printed all double excitations greater than 0.049733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0983 %
Double Excitation Contribution : 5.9017 %
||T1||/||T2|| : 3.9930
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 | | 0.959746 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.072412 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.056563 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.056563 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.054900 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.069600 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.082526 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.051288 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.068521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194009
Printed all double excitations greater than 0.048587
*******************************************************************************
--------------------------
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 0.6623669090 18.0239204496
2 0.6871494809 18.6982885341
3 0.7158264252 19.4786278831
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.995124957636648
@@ 4 2 -111.970342385779873
@@ 4 3 -111.941665441492162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0982 %
Double Excitation Contribution (+/-): 0.1958 % / 0.7061 %
||T1||/||T2|| : 10.4825
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 | | 0.516240 |
| 2 3 | 2 1 | 113 | | -0.346737 |
| 2 3 | 3 1 | 114 | | 0.199924 |
| 3 2 | 1 1 | 81 | | 0.516240 |
| 3 2 | 2 1 | 82 | | -0.346737 |
| 3 2 | 3 1 | 83 | | 0.199924 |
| 4 1 | 1 5 | 65 | | -0.337524 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.007043 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.005271 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.007043 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.005271 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004069 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005265 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005006 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004513 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004686 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.006391 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | -0.003864 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.006391 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004686 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | 0.003864 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005265 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005006 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004513 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004069 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.008276 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012177 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.005754 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009413 |
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005733 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.009148 |
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005002 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006038 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.006802 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.004218 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.005617 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.003943 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005138 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.007739 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.010894 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005908 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005414 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.005391 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005950 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005435 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.005535 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.007695 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005391 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.006698 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.008873 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.007515 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.009898 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.004509 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004491 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.006891 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004068 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.008279 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.005183 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005012 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006804 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.005391 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005950 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005435 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.005535 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.007695 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005391 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.006698 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.008873 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.009898 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004491 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.004359 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.004475 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004475 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004438 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.007515 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.004509 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004413 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004330 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.006038 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.006802 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004218 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.005617 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.003943 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005138 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.011547 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.013247 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.004701 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006276 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.005183 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005012 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006804 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.009148 |
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005002 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.011547 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.013247 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004701 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006276 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.004359 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.004475 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004475 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004438 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004413 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004330 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.007739 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.010894 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005908 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005414 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.006891 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004068 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.008279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.003799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2470 %
Double Excitation Contribution (+/-): 0.2368 % / 1.5162 %
||T1||/||T2|| : 7.4864
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 | | -0.572078 |
| 2 3 | 2 1 | 113 | | 0.346904 |
| 3 2 | 1 1 | 81 | | 0.572078 |
| 3 2 | 2 1 | 82 | | -0.346904 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.034799 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.035928 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.035928 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.028319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8223 %
Double Excitation Contribution (+/-): 0.1415 % / 1.0363 %
||T1||/||T2|| : 9.1603
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 | | 0.933769 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.026785 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.037311 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028050 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.022550 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.022550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021705
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 : -112.6574918666685079
Iter. 1: Coupled cluster CC3 energy : -112.6692887926626412
Iter. 2: Coupled cluster CC3 energy : -112.6692560167270756
Iter. 3: Coupled cluster CC3 energy : -112.6695055280234925
Iter. 4: Coupled cluster CC3 energy : -112.6695344249017836
Iter. 5: Coupled cluster CC3 energy : -112.6695270003018123
Iter. 6: Coupled cluster CC3 energy : -112.6695279372616625
Iter. 7: Coupled cluster CC3 energy : -112.6695278972243557
Iter. 8: Coupled cluster CC3 energy : -112.6695278786857131
Iter. 9: Coupled cluster CC3 energy : -112.6695278706382766
CC3 energy converged to within 0.10D-07 is -112.669527870638
Final 2-norm of the CC vector function: 2.71023752D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.2256471792
Total RSTAR energy: -112.6574918667
Total CC3 energy: -112.6695278706
+--------------------------------------------+
! 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= 0.632469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4436152996 12.0713863593
2 0.4872671189 13.2592127845
3 0.6288934337 17.1130608528
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.225912571021041
@@ 1 2 -112.182260751768098
@@ 1 3 -112.040634436891565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2643 %
Double Excitation Contribution : 5.7357 %
||T1||/||T2|| : 4.0540
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 | | 0.960281 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074211 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093677 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.068023 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.079582 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.079582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194180
Printed all double excitations greater than 0.047899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5125 %
Double Excitation Contribution : 4.4875 %
||T1||/||T2|| : 4.6135
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 | | 0.962906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059651 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110547 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.076930 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.048894 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.048894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.042367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9538 %
Double Excitation Contribution : 6.0462 %
||T1||/||T2|| : 3.9420
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 | | 0.950437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.063771 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.105426 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.075943 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.079723 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.079723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.193859
Printed all double excitations greater than 0.049178
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= 0.628893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443618 12.071454
2 0.487268 13.259241
3 0.628897 17.113148
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.040631221222313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2643 %
Double Excitation Contribution : 5.7357 %
||T1||/||T2|| : 4.0540
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 | | 0.960281 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.074211 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093677 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.068023 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.079582 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.079582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194180
Printed all double excitations greater than 0.047899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5125 %
Double Excitation Contribution : 4.4875 %
||T1||/||T2|| : 4.6135
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 | | 0.962906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059652 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110547 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.076929 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.048894 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.048894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195461
Printed all double excitations greater than 0.042367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9538 %
Double Excitation Contribution : 6.0462 %
||T1||/||T2|| : 3.9420
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 | | 0.950438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.063771 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | 0.105426 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.075943 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.079723 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.079723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.193859
Printed all double excitations greater than 0.049178
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= 0.487268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443828 12.077174
2 0.487401 13.262848
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= 0.487401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443828 12.077172
2 0.487401 13.262846
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 -112.182127215892692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3227 %
Double Excitation Contribution : 5.6773 %
||T1||/||T2|| : 4.0760
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 | | 0.960588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073453 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.093106 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.067883 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.079087 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.079087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194240
Printed all double excitations greater than 0.047654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5447 %
Double Excitation Contribution : 4.4553 %
||T1||/||T2|| : 4.6309
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 | | 0.963058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059352 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.110088 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.076843 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.048571 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.048571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195494
Printed all double excitations greater than 0.042215
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443889 12.078840
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.225638659234988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3389 %
Double Excitation Contribution : 5.6611 %
||T1||/||T2|| : 4.0822
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 | | 0.960668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073245 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.092942 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.067846 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.078949 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.078949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194256
Printed all double excitations greater than 0.047586
--------------------------
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= 0.617209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4149664347 11.2918110900
2 0.4533483399 12.3362358586
3 0.6141753372 16.7125610733
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.254561435897372
@@ 1 2 -112.216179530715010
@@ 1 3 -112.055352533420418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8967 %
Double Excitation Contribution (+/-): 0.2111 % / 0.8922 %
||T1||/||T2|| : 9.4678
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 | | 0.831510 |
| 1 1 | 2 5 | 222 | | -0.512981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024170 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.026608 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031938 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7505 %
Double Excitation Contribution (+/-): 0.1823 % / 1.0672 %
||T1||/||T2|| : 8.8901
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 | | 0.491459 |
| 1 1 | 2 5 | 222 | | 0.830793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.051876 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.030518 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.023135 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.022836 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.023135 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.022836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3374 %
Double Excitation Contribution (+/-): 0.3070 % / 1.3556 %
||T1||/||T2|| : 7.6906
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 | | 0.935043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.035452 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.041171 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.029777 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | 0.037829 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | 0.037829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025789
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= 0.614175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414967 11.291816
2 0.453347 12.336202
3 0.614174 16.712525
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.055353865152199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8967 %
Double Excitation Contribution (+/-): 0.2111 % / 0.8922 %
||T1||/||T2|| : 9.4678
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 | | 0.831517 |
| 1 1 | 2 5 | 222 | | -0.512969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.024171 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.026609 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031938 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7505 %
Double Excitation Contribution (+/-): 0.1823 % / 1.0672 %
||T1||/||T2|| : 8.8901
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 | | 0.491456 |
| 1 1 | 2 5 | 222 | | 0.830796 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.051876 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.030518 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.023135 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.022836 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.023135 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.022836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3374 %
Double Excitation Contribution (+/-): 0.3070 % / 1.3556 %
||T1||/||T2|| : 7.6906
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 | | 0.935043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.035452 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | -0.041171 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.029777 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | 0.037829 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | 0.037829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.198330
Printed all double excitations greater than 0.025789
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= 0.453347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415145 11.296657
2 0.453480 12.339815
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= 0.453480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415145 11.296657
2 0.453480 12.339816
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 -112.216047968892397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9073 %
Double Excitation Contribution (+/-): 0.2089 % / 0.8838 %
||T1||/||T2|| : 9.5141
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 | | 0.831048 |
| 1 1 | 2 5 | 222 | | -0.513838 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.023916 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.026511 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031720 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7623 %
Double Excitation Contribution (+/-): 0.1807 % / 1.0570 %
||T1||/||T2|| : 8.9326
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 | | 0.493144 |
| 1 1 | 2 5 | 222 | | 0.829830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.051468 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.030431 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.023035 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | (-) 38448 | 0.022674 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.023035 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | (-) 47500 | 0.022674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022251
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415182 11.297677
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.254345877321825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9091 %
Double Excitation Contribution (+/-): 0.2086 % / 0.8823 %
||T1||/||T2|| : 9.5220
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 | | 0.831067 |
| 1 1 | 2 5 | 222 | | -0.513822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.023882 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.026501 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031685 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020889
*******************************************************************************
--------------------------
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= 0.658818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4138281528 11.2608368640
2 0.5347552738 14.5514312143
3 0.6565488533 17.8656031007
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.255699717790861
@@ 2 2 -112.134772596814315
@@ 2 3 -112.012979017301973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0657 %
Double Excitation Contribution : 5.9343 %
||T1||/||T2|| : 3.9813
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 | | 0.938131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.062173 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058857 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079600 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.108167 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.076032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193975
Printed all double excitations greater than 0.048721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4932 %
Double Excitation Contribution : 4.5068 %
||T1||/||T2|| : 4.6031
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 | | 0.207258 |
| 2 1 | 2 5 | 126 | | 0.928025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044066 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.082405 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.056164 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.057546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3370 %
Double Excitation Contribution : 6.6630 %
||T1||/||T2|| : 3.7428
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 | | 0.852375 |
| 2 1 | 2 4 | 95 | | -0.359449 |
| 2 1 | 3 4 | 96 | | 0.230653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.053731 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059820 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.059509 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.074736 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.053516 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | 0.064399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193222
Printed all double excitations greater than 0.051626
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= 0.656549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413830 11.260900
2 0.534758 14.551502
3 0.656546 17.865537
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 -112.012981444845607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0657 %
Double Excitation Contribution : 5.9343 %
||T1||/||T2|| : 3.9813
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 | | 0.938130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.062173 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058857 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079600 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.108167 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.076032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193975
Printed all double excitations greater than 0.048721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4932 %
Double Excitation Contribution : 4.5068 %
||T1||/||T2|| : 4.6031
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 | | 0.207254 |
| 2 1 | 2 5 | 126 | | 0.928025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044066 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.082405 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.056163 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.057546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3370 %
Double Excitation Contribution : 6.6630 %
||T1||/||T2|| : 3.7428
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 | | 0.852375 |
| 2 1 | 2 4 | 95 | | -0.359448 |
| 2 1 | 3 4 | 96 | | 0.230653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.053731 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059820 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.059509 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.074736 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.053516 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | 0.064399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193222
Printed all double excitations greater than 0.051626
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= 0.534758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413986 11.265123
2 0.534927 14.556091
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= 0.534927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413986 11.265119
2 0.534926 14.556086
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 -112.134601522252723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1072 %
Double Excitation Contribution : 5.8928 %
||T1||/||T2|| : 3.9962
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 | | 0.938329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.061864 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058540 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.079023 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.107699 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.075940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.194018
Printed all double excitations greater than 0.048550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5246 %
Double Excitation Contribution : 4.4754 %
||T1||/||T2|| : 4.6200
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 | | 0.207233 |
| 2 1 | 2 5 | 126 | | 0.928175 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043931 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.082088 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.055779 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.057301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195473
Printed all double excitations greater than 0.042310
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414130 11.269053
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414130 11.269049
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 -112.255397917658840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1441 %
Double Excitation Contribution : 5.8559 %
||T1||/||T2|| : 4.0096
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 | | 0.938522 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.061590 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058262 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.078523 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.107292 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.075859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.194056
Printed all double excitations greater than 0.048398
*******************************************************************************
--------------------------
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= 0.625903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3484018875 9.4804976215
2 0.4924523199 13.4003092817
3 0.6244012383 16.9908219978
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.321125983090141
@@ 2 2 -112.177075550746196
@@ 2 3 -112.045126632293417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0885 %
Double Excitation Contribution (+/-): 0.1333 % / 0.7782 %
||T1||/||T2|| : 10.4262
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 | | 0.809956 |
| 2 1 | 2 5 | 126 | | -0.510704 |
| 2 1 | 3 5 | 127 | | 0.258570 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024120 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022883 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031826 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.024183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6334 %
Double Excitation Contribution (+/-): 0.2089 % / 1.1577 %
||T1||/||T2|| : 8.4954
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 | | 0.549099 |
| 2 1 | 2 5 | 126 | | 0.794779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.030347 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031572 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034247 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.028313 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.023928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1232 %
Double Excitation Contribution (+/-): 0.4525 % / 1.4243 %
||T1||/||T2|| : 7.2307
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 | | 0.784823 |
| 2 1 | 2 4 | 95 | | -0.509907 |
| 2 1 | 3 4 | 96 | | 0.271830 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.006449 |
| 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.007346 |
| 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005866 |
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.025227 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.010806 |
| 2 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.013254 |
| 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.018259 |
| 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.007059 |
| 2 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.009308 |
| 2 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013955 |
| 2 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008433 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.013515 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.008920 |
| 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.006041 |
| 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.008340 |
| 2 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.009407 |
| 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.009605 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.020527 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.026996 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | -0.013298 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.021843 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.020781 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.026939 |
| 2 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.009628 |
| 2 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.015098 |
| 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.006063 |
| 2 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007821 |
| 2 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.006047 |
| 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.012700 |
| 2 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.008260 |
| 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.006665 |
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.007444 |
| 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.015462 |
| 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.015071 |
| 2 1 1 1 | 29 32 3 3 | 91 142 | (+) 31957 | -0.006276 |
| 2 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008711 |
| 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.007851 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | -0.010578 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.015184 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | 0.011759 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.018278 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.011703 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.016522 |
| 2 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.005791 |
| 2 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.009414 |
| 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.007543 |
| 2 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.008624 |
| 2 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.008091 |
| 2 1 1 1 | 4 34 1 3 | 4 144 | (-) 32322 | -0.005485 |
| 2 1 1 1 | 5 34 1 3 | 5 144 | (+) 32323 | -0.007356 |
| 2 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.010557 |
| 2 1 1 1 | 22 35 3 3 | 84 145 | (-) 32628 | 0.005847 |
| 2 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.008203 |
| 2 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.007285 |
| 2 1 1 1 | 19 38 3 3 | 81 148 | (-) 33303 | -0.006012 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.007359 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.009864 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.009708 |
| 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.011232 |
| 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.010621 |
| 2 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.007219 |
| 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.007196 |
| 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.010839 |
| 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.010862 |
| 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.008330 |
| 2 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | 0.006072 |
| 2 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.008567 |
| 2 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.006624 |
| 2 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | 0.008128 |
| 1 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.006290 |
| 1 1 2 1 | 29 39 1 2 | 184 94 | (-) 21202 | -0.007303 |
| 1 1 2 1 | 32 39 1 2 | 187 94 | (-) 21205 | -0.006391 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.021392 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | 0.018667 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.017925 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.024975 |
| 1 1 2 1 | 51 30 1 3 | 206 140 | (+) 31620 | 0.010994 |
| 1 1 2 1 | 51 30 1 3 | 206 140 | (-) 31620 | -0.014385 |
| 1 1 2 1 | 55 30 1 3 | 210 140 | (+) 31624 | -0.007231 |
| 1 1 2 1 | 55 30 1 3 | 210 140 | (-) 31624 | 0.007342 |
| 1 1 2 1 | 49 31 1 3 | 204 141 | (-) 31844 | 0.014488 |
| 1 1 2 1 | 53 31 1 3 | 208 141 | (-) 31848 | 0.007954 |
| 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | -0.009844 |
| 1 1 2 1 | 45 33 1 3 | 200 143 | (-) 32292 | 0.007986 |
| 4 1 3 1 | 1 30 1 3 | 211 140 | (-) 31625 | -0.005538 |
| 4 1 3 1 | 6 31 1 3 | 216 141 | (-) 31856 | -0.007805 |
| 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.011232 |
| 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.010862 |
| 4 3 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.008128 |
| 4 3 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.006072 |
| 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.006041 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.005925 |
| 4 1 1 3 | 15 7 3 1 | 47 178 | (-) 101343 | 0.008258 |
| 4 1 1 3 | 16 7 3 1 | 48 178 | (-) 101344 | -0.006851 |
| 4 1 1 3 | 1 7 4 1 | 49 178 | (-) 101345 | 0.006202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.005480
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= 0.624401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348402 9.480514
2 0.492452 13.400308
3 0.624397 16.990701
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 -112.045131091724073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0885 %
Double Excitation Contribution (+/-): 0.1333 % / 0.7782 %
||T1||/||T2|| : 10.4262
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 | | 0.809957 |
| 2 1 | 2 5 | 126 | | -0.510702 |
| 2 1 | 3 5 | 127 | | 0.258569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024120 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022883 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031826 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.024183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6334 %
Double Excitation Contribution (+/-): 0.2089 % / 1.1577 %
||T1||/||T2|| : 8.4954
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 | | 0.549094 |
| 2 1 | 2 5 | 126 | | 0.794782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.030347 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031572 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034247 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.028313 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.023928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1232 %
Double Excitation Contribution (+/-): 0.4525 % / 1.4243 %
||T1||/||T2|| : 7.2307
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 | | 0.784823 |
| 2 1 | 2 4 | 95 | | -0.509907 |
| 2 1 | 3 4 | 96 | | 0.271830 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.006449 |
| 2 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.007346 |
| 2 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005866 |
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.025227 |
| 2 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.010806 |
| 2 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.013254 |
| 2 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.018259 |
| 2 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.007059 |
| 2 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.009308 |
| 2 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013955 |
| 2 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008433 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.013515 |
| 2 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.008920 |
| 2 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | -0.006041 |
| 2 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.008340 |
| 2 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.009407 |
| 2 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.009605 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.020527 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.026996 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (+) 31649 | -0.013298 |
| 2 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.021843 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.020781 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.026939 |
| 2 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.009628 |
| 2 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.015098 |
| 2 1 1 1 | 12 31 1 3 | 12 141 | (-) 31652 | 0.006063 |
| 2 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007821 |
| 2 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.006047 |
| 2 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.012700 |
| 2 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.008260 |
| 2 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.006665 |
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.007444 |
| 2 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.015462 |
| 2 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.015071 |
| 2 1 1 1 | 29 32 3 3 | 91 142 | (+) 31957 | -0.006276 |
| 2 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.008711 |
| 2 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.007851 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (+) 31985 | -0.010578 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.015184 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (+) 31986 | 0.011759 |
| 2 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.018278 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (+) 31987 | -0.011703 |
| 2 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.016522 |
| 2 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.005791 |
| 2 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.009414 |
| 2 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.007543 |
| 2 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.008624 |
| 2 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.008091 |
| 2 1 1 1 | 4 34 1 3 | 4 144 | (-) 32322 | -0.005485 |
| 2 1 1 1 | 5 34 1 3 | 5 144 | (+) 32323 | -0.007356 |
| 2 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.010557 |
| 2 1 1 1 | 22 35 3 3 | 84 145 | (-) 32628 | 0.005847 |
| 2 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.008203 |
| 2 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.007285 |
| 2 1 1 1 | 19 38 3 3 | 81 148 | (-) 33303 | -0.006012 |
| 2 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.007359 |
| 2 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.009864 |
| 2 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.009708 |
| 2 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | 0.011232 |
| 2 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.010621 |
| 2 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.007219 |
| 2 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.007196 |
| 2 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.010839 |
| 2 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | -0.010862 |
| 2 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.008330 |
| 2 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | 0.006072 |
| 2 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.008567 |
| 2 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.006624 |
| 2 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | 0.008128 |
| 1 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.006290 |
| 1 1 2 1 | 29 39 1 2 | 184 94 | (-) 21202 | -0.007303 |
| 1 1 2 1 | 32 39 1 2 | 187 94 | (-) 21205 | -0.006391 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.021392 |
| 1 1 2 1 | 49 30 1 3 | 204 140 | (-) 31618 | 0.018667 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | 0.017925 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | -0.024975 |
| 1 1 2 1 | 51 30 1 3 | 206 140 | (+) 31620 | 0.010994 |
| 1 1 2 1 | 51 30 1 3 | 206 140 | (-) 31620 | -0.014385 |
| 1 1 2 1 | 55 30 1 3 | 210 140 | (+) 31624 | -0.007231 |
| 1 1 2 1 | 55 30 1 3 | 210 140 | (-) 31624 | 0.007342 |
| 1 1 2 1 | 49 31 1 3 | 204 141 | (-) 31844 | 0.014488 |
| 1 1 2 1 | 53 31 1 3 | 208 141 | (-) 31848 | 0.007954 |
| 1 1 2 1 | 54 31 1 3 | 209 141 | (-) 31849 | -0.009844 |
| 1 1 2 1 | 45 33 1 3 | 200 143 | (-) 32292 | 0.007986 |
| 4 1 3 1 | 1 30 1 3 | 211 140 | (-) 31625 | -0.005538 |
| 4 1 3 1 | 6 31 1 3 | 216 141 | (-) 31856 | -0.007805 |
| 4 3 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.011232 |
| 4 3 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.010862 |
| 4 3 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.008128 |
| 4 3 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.006072 |
| 4 3 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.006041 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.005925 |
| 4 1 1 3 | 15 7 3 1 | 47 178 | (-) 101343 | 0.008258 |
| 4 1 1 3 | 16 7 3 1 | 48 178 | (-) 101344 | -0.006851 |
| 4 1 1 3 | 1 7 4 1 | 49 178 | (-) 101345 | 0.006202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.005480
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= 0.492452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348537 9.484183
2 0.492603 13.404416
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= 0.492603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348537 9.484181
2 0.492603 13.404416
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 -112.176924636914421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0936 %
Double Excitation Contribution (+/-): 0.1327 % / 0.7737 %
||T1||/||T2|| : 10.4560
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 | | 0.809973 |
| 2 1 | 2 5 | 126 | | -0.510738 |
| 2 1 | 3 5 | 127 | | 0.258547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024010 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022724 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031687 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.024151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6440 %
Double Excitation Contribution (+/-): 0.2074 % / 1.1487 %
||T1||/||T2|| : 8.5291
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 | | 0.549004 |
| 2 1 | 2 5 | 126 | | 0.794900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.030175 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031367 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034100 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.028140 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.023307 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.023821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023290
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348676 9.487954
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348676 9.487953
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 -112.320852000419549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0987 %
Double Excitation Contribution (+/-): 0.1321 % / 0.7692 %
||T1||/||T2|| : 10.4858
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 | | 0.810030 |
| 2 1 | 2 5 | 126 | | -0.510720 |
| 2 1 | 3 5 | 127 | | 0.258502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023900 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022572 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.031552 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.024118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018987
*******************************************************************************
--------------------------
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= 0.658818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4138281528 11.2608368640
2 0.5347552738 14.5514312143
3 0.6565488533 17.8656031007
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.255699717790847
@@ 3 2 -112.134772596814457
@@ 3 3 -112.012979017301959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0657 %
Double Excitation Contribution : 5.9343 %
||T1||/||T2|| : 3.9813
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 | | 0.938131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058857 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.062173 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079600 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.108167 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.076032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193975
Printed all double excitations greater than 0.048721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4932 %
Double Excitation Contribution : 4.5068 %
||T1||/||T2|| : 4.6031
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 | | 0.207258 |
| 3 1 | 2 5 | 126 | | 0.928025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044066 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.057546 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.082405 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.056164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3370 %
Double Excitation Contribution : 6.6630 %
||T1||/||T2|| : 3.7428
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 | | 0.852375 |
| 3 1 | 2 4 | 95 | | -0.359449 |
| 3 1 | 3 4 | 96 | | 0.230653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.053731 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.074736 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.053516 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.064399 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.059820 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | 0.059509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193222
Printed all double excitations greater than 0.051626
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= 0.656549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413830 11.260900
2 0.534758 14.551502
3 0.656546 17.865537
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 -112.012981444845593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0657 %
Double Excitation Contribution : 5.9343 %
||T1||/||T2|| : 3.9813
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 | | 0.938130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058857 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.062173 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079600 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.108167 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.076032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193975
Printed all double excitations greater than 0.048721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4932 %
Double Excitation Contribution : 4.5068 %
||T1||/||T2|| : 4.6031
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 | | 0.207254 |
| 3 1 | 2 5 | 126 | | 0.928025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.044066 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.057546 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.082405 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.056163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195441
Printed all double excitations greater than 0.042459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3370 %
Double Excitation Contribution : 6.6630 %
||T1||/||T2|| : 3.7428
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 | | 0.852375 |
| 3 1 | 2 4 | 95 | | -0.359448 |
| 3 1 | 3 4 | 96 | | 0.230653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | 0.053731 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.074736 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.053516 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | 0.064399 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.059820 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | 0.059509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193222
Printed all double excitations greater than 0.051626
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= 0.534758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413986 11.265123
2 0.534927 14.556091
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= 0.534927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413986 11.265119
2 0.534926 14.556086
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 -112.134601522252879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1072 %
Double Excitation Contribution : 5.8928 %
||T1||/||T2|| : 3.9962
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 | | 0.938329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058540 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.061864 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.079023 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.107699 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.075940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.194018
Printed all double excitations greater than 0.048550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5246 %
Double Excitation Contribution : 4.4754 %
||T1||/||T2|| : 4.6200
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 | | 0.207233 |
| 3 1 | 2 5 | 126 | | 0.928175 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.043931 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.057301 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.082088 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.055779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195473
Printed all double excitations greater than 0.042310
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414130 11.269053
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414130 11.269049
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 -112.255397917658826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1441 %
Double Excitation Contribution : 5.8559 %
||T1||/||T2|| : 4.0096
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 | | 0.938522 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058262 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.061590 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.078523 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.107292 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.075859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.194056
Printed all double excitations greater than 0.048398
*******************************************************************************
--------------------------
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= 0.625903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3484018875 9.4804976215
2 0.4924523199 13.4003092817
3 0.6244012383 16.9908219978
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.321125983090127
@@ 3 2 -112.177075550746324
@@ 3 3 -112.045126632293403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0885 %
Double Excitation Contribution (+/-): 0.1333 % / 0.7782 %
||T1||/||T2|| : 10.4262
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 | | 0.809956 |
| 3 1 | 2 5 | 126 | | -0.510704 |
| 3 1 | 3 5 | 127 | | 0.258570 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024120 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022883 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031826 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.024183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6334 %
Double Excitation Contribution (+/-): 0.2089 % / 1.1577 %
||T1||/||T2|| : 8.4954
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 | | 0.549099 |
| 3 1 | 2 5 | 126 | | 0.794779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.030347 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031572 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034247 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.023928 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.028313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1232 %
Double Excitation Contribution (+/-): 0.4525 % / 1.4243 %
||T1||/||T2|| : 7.2307
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 | | 0.784823 |
| 3 1 | 2 4 | 95 | | -0.509907 |
| 3 1 | 3 4 | 96 | | 0.271830 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.007303 |
| 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.007346 |
| 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005866 |
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.025227 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.010806 |
| 3 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.013254 |
| 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.018259 |
| 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.007059 |
| 3 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.009308 |
| 3 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013955 |
| 3 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008433 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.013515 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.008920 |
| 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.006041 |
| 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.008340 |
| 3 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.009407 |
| 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.009605 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021392 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.018667 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.017925 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.024975 |
| 3 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.010994 |
| 3 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.014385 |
| 3 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | -0.007231 |
| 3 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007342 |
| 3 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005538 |
| 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.012700 |
| 3 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.008260 |
| 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.006665 |
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.015184 |
| 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.018278 |
| 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.016522 |
| 3 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.009414 |
| 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.007543 |
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.007444 |
| 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.015462 |
| 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.015071 |
| 3 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.006276 |
| 3 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.008711 |
| 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.007851 |
| 3 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.008624 |
| 3 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.008091 |
| 3 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.007986 |
| 3 1 1 1 | 22 35 4 3 | 115 145 | (-) 32659 | -0.005847 |
| 3 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.008203 |
| 3 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.007285 |
| 3 1 1 1 | 19 38 4 3 | 112 148 | (-) 33334 | -0.006012 |
| 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.007359 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.009864 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.009708 |
| 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.011232 |
| 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.010621 |
| 3 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.007219 |
| 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.007196 |
| 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.010839 |
| 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.010862 |
| 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.008330 |
| 3 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | -0.006072 |
| 3 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.008567 |
| 3 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.006624 |
| 3 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | -0.008128 |
| 4 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.006391 |
| 1 1 3 1 | 13 39 1 2 | 184 94 | (-) 21202 | -0.006449 |
| 1 1 3 1 | 16 39 1 2 | 187 94 | (-) 21205 | -0.006290 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.026996 |
| 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | 0.021843 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.026939 |
| 1 1 3 1 | 35 30 1 3 | 206 140 | (-) 31620 | -0.015098 |
| 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | 0.006063 |
| 1 1 3 1 | 39 30 1 3 | 210 140 | (-) 31624 | 0.007821 |
| 1 1 3 1 | 40 30 1 3 | 211 140 | (-) 31625 | -0.006047 |
| 1 1 3 1 | 33 31 1 3 | 204 141 | (-) 31844 | 0.014488 |
| 1 1 3 1 | 37 31 1 3 | 208 141 | (-) 31848 | 0.007954 |
| 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | -0.009844 |
| 1 1 3 1 | 45 31 1 3 | 216 141 | (-) 31856 | -0.007805 |
| 1 1 3 1 | 28 33 1 3 | 199 143 | (-) 32291 | -0.005485 |
| 1 1 3 1 | 29 33 1 3 | 200 143 | (-) 32292 | 0.010557 |
| 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.011232 |
| 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.010862 |
| 4 2 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.008128 |
| 4 2 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.006072 |
| 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.006041 |
| 4 2 1 1 | 1 5 1 5 | 1 129 | (+) 94339 | -0.009628 |
| 4 2 1 1 | 1 5 1 5 | 1 129 | (-) 94339 | -0.006202 |
| 4 2 1 1 | 9 8 2 5 | 25 132 | (+) 94789 | 0.007356 |
| 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | 0.010578 |
| 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | -0.011759 |
| 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.011703 |
| 3 2 2 1 | 5 6 1 5 | 85 130 | (+) 94565 | 0.005791 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.020527 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.005925 |
| 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | 0.013298 |
| 2 2 3 1 | 30 4 1 5 | 141 128 | (-) 94337 | 0.008258 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.020781 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (-) 94338 | -0.006851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.005480
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= 0.624401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348402 9.480514
2 0.492452 13.400308
3 0.624397 16.990701
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 -112.045131091724059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0885 %
Double Excitation Contribution (+/-): 0.1333 % / 0.7782 %
||T1||/||T2|| : 10.4262
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 | | 0.809957 |
| 3 1 | 2 5 | 126 | | -0.510702 |
| 3 1 | 3 5 | 127 | | 0.258569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024120 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022883 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031826 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.024183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6334 %
Double Excitation Contribution (+/-): 0.2089 % / 1.1577 %
||T1||/||T2|| : 8.4954
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 | | 0.549094 |
| 3 1 | 2 5 | 126 | | 0.794782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.030347 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031572 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034247 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.023928 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.028313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1232 %
Double Excitation Contribution (+/-): 0.4525 % / 1.4243 %
||T1||/||T2|| : 7.2307
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 | | 0.784823 |
| 3 1 | 2 4 | 95 | | -0.509907 |
| 3 1 | 3 4 | 96 | | 0.271830 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 39 5 2 | 153 94 | (-) 21171 | -0.007303 |
| 3 1 1 1 | 11 30 2 3 | 42 140 | (-) 31456 | 0.007346 |
| 3 1 1 1 | 16 30 2 3 | 47 140 | (+) 31461 | 0.005866 |
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | -0.025227 |
| 3 1 1 1 | 2 30 4 3 | 95 140 | (-) 31509 | 0.010806 |
| 3 1 1 1 | 4 30 4 3 | 97 140 | (-) 31511 | -0.013254 |
| 3 1 1 1 | 5 30 4 3 | 98 140 | (-) 31512 | 0.018259 |
| 3 1 1 1 | 7 30 4 3 | 100 140 | (-) 31514 | -0.007059 |
| 3 1 1 1 | 9 30 4 3 | 102 140 | (-) 31516 | -0.009308 |
| 3 1 1 1 | 12 30 4 3 | 105 140 | (-) 31519 | 0.013955 |
| 3 1 1 1 | 16 30 4 3 | 109 140 | (-) 31523 | 0.008433 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | -0.013515 |
| 3 1 1 1 | 26 30 5 3 | 150 140 | (-) 31564 | -0.008920 |
| 3 1 1 1 | 27 30 5 3 | 151 140 | (-) 31565 | 0.006041 |
| 3 1 1 1 | 28 30 5 3 | 152 140 | (-) 31566 | -0.008340 |
| 3 1 1 1 | 30 30 5 3 | 154 140 | (-) 31568 | -0.009407 |
| 3 1 1 1 | 31 30 5 3 | 155 140 | (-) 31569 | 0.009605 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021392 |
| 3 1 1 1 | 9 31 1 3 | 9 141 | (-) 31649 | 0.018667 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | 0.017925 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | -0.024975 |
| 3 1 1 1 | 11 31 1 3 | 11 141 | (+) 31651 | -0.010994 |
| 3 1 1 1 | 11 31 1 3 | 11 141 | (-) 31651 | 0.014385 |
| 3 1 1 1 | 15 31 1 3 | 15 141 | (+) 31655 | -0.007231 |
| 3 1 1 1 | 15 31 1 3 | 15 141 | (-) 31655 | 0.007342 |
| 3 1 1 1 | 16 31 1 3 | 16 141 | (-) 31656 | -0.005538 |
| 3 1 1 1 | 2 32 2 3 | 33 142 | (-) 31899 | 0.012700 |
| 3 1 1 1 | 3 32 2 3 | 34 142 | (-) 31900 | -0.008260 |
| 3 1 1 1 | 6 32 2 3 | 37 142 | (-) 31903 | 0.006665 |
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.015184 |
| 3 1 1 1 | 27 32 3 3 | 89 142 | (-) 31955 | -0.018278 |
| 3 1 1 1 | 28 32 3 3 | 90 142 | (-) 31956 | 0.016522 |
| 3 1 1 1 | 29 32 3 3 | 91 142 | (-) 31957 | 0.009414 |
| 3 1 1 1 | 30 32 3 3 | 92 142 | (-) 31958 | -0.007543 |
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.007444 |
| 3 1 1 1 | 27 32 4 3 | 120 142 | (-) 31986 | -0.015462 |
| 3 1 1 1 | 28 32 4 3 | 121 142 | (-) 31987 | 0.015071 |
| 3 1 1 1 | 29 32 4 3 | 122 142 | (+) 31988 | 0.006276 |
| 3 1 1 1 | 29 32 4 3 | 122 142 | (-) 31988 | -0.008711 |
| 3 1 1 1 | 30 32 4 3 | 123 142 | (-) 31989 | -0.007851 |
| 3 1 1 1 | 20 33 5 3 | 144 143 | (-) 32236 | -0.008624 |
| 3 1 1 1 | 21 33 5 3 | 145 143 | (-) 32237 | 0.008091 |
| 3 1 1 1 | 5 34 1 3 | 5 144 | (-) 32323 | 0.007986 |
| 3 1 1 1 | 22 35 4 3 | 115 145 | (-) 32659 | -0.005847 |
| 3 1 1 1 | 17 36 5 3 | 141 146 | (-) 32911 | -0.008203 |
| 3 1 1 1 | 22 36 5 3 | 146 146 | (-) 32916 | -0.007285 |
| 3 1 1 1 | 19 38 4 3 | 112 148 | (-) 33334 | -0.006012 |
| 3 1 1 1 | 20 21 5 4 | 144 186 | (+) 41954 | -0.007359 |
| 3 1 1 1 | 21 21 5 4 | 145 186 | (+) 41955 | -0.009864 |
| 3 1 1 1 | 22 21 5 4 | 146 186 | (+) 41956 | -0.009708 |
| 3 1 1 1 | 23 21 5 4 | 147 186 | (-) 41957 | -0.011232 |
| 3 1 1 1 | 24 21 5 4 | 148 186 | (+) 41958 | -0.010621 |
| 3 1 1 1 | 26 21 5 4 | 150 186 | (+) 41960 | -0.007219 |
| 3 1 1 1 | 27 21 5 4 | 151 186 | (+) 41961 | 0.007196 |
| 3 1 1 1 | 29 23 1 4 | 29 188 | (+) 42291 | 0.010839 |
| 3 1 1 1 | 1 23 2 4 | 32 188 | (-) 42294 | 0.010862 |
| 3 1 1 1 | 2 23 2 4 | 33 188 | (+) 42295 | 0.008330 |
| 3 1 1 1 | 8 23 2 4 | 39 188 | (-) 42301 | -0.006072 |
| 3 1 1 1 | 16 24 5 4 | 140 189 | (+) 42628 | -0.008567 |
| 3 1 1 1 | 17 24 5 4 | 141 189 | (+) 42629 | 0.006624 |
| 3 1 1 1 | 19 24 5 4 | 143 189 | (-) 42631 | -0.008128 |
| 4 1 2 1 | 1 39 1 2 | 156 94 | (-) 21174 | -0.006391 |
| 1 1 3 1 | 13 39 1 2 | 184 94 | (-) 21202 | -0.006449 |
| 1 1 3 1 | 16 39 1 2 | 187 94 | (-) 21205 | -0.006290 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.026996 |
| 1 1 3 1 | 33 30 1 3 | 204 140 | (-) 31618 | 0.021843 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | -0.026939 |
| 1 1 3 1 | 35 30 1 3 | 206 140 | (-) 31620 | -0.015098 |
| 1 1 3 1 | 36 30 1 3 | 207 140 | (-) 31621 | 0.006063 |
| 1 1 3 1 | 39 30 1 3 | 210 140 | (-) 31624 | 0.007821 |
| 1 1 3 1 | 40 30 1 3 | 211 140 | (-) 31625 | -0.006047 |
| 1 1 3 1 | 33 31 1 3 | 204 141 | (-) 31844 | 0.014488 |
| 1 1 3 1 | 37 31 1 3 | 208 141 | (-) 31848 | 0.007954 |
| 1 1 3 1 | 38 31 1 3 | 209 141 | (-) 31849 | -0.009844 |
| 1 1 3 1 | 45 31 1 3 | 216 141 | (-) 31856 | -0.007805 |
| 1 1 3 1 | 28 33 1 3 | 199 143 | (-) 32291 | -0.005485 |
| 1 1 3 1 | 29 33 1 3 | 200 143 | (-) 32292 | 0.010557 |
| 4 2 1 1 | 7 16 3 3 | 39 78 | (-) 87135 | 0.011232 |
| 4 2 1 1 | 8 16 3 3 | 40 78 | (-) 87136 | -0.010862 |
| 4 2 1 1 | 9 16 3 3 | 41 78 | (-) 87137 | 0.008128 |
| 4 2 1 1 | 2 19 5 3 | 66 81 | (-) 87588 | 0.006072 |
| 4 2 1 1 | 10 10 5 4 | 74 103 | (-) 90720 | -0.006041 |
| 4 2 1 1 | 1 5 1 5 | 1 129 | (+) 94339 | -0.009628 |
| 4 2 1 1 | 1 5 1 5 | 1 129 | (-) 94339 | -0.006202 |
| 4 2 1 1 | 9 8 2 5 | 25 132 | (+) 94789 | 0.007356 |
| 3 2 2 1 | 2 6 1 5 | 82 130 | (+) 94562 | 0.010578 |
| 3 2 2 1 | 3 6 1 5 | 83 130 | (+) 94563 | -0.011759 |
| 3 2 2 1 | 4 6 1 5 | 84 130 | (+) 94564 | 0.011703 |
| 3 2 2 1 | 5 6 1 5 | 85 130 | (+) 94565 | 0.005791 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.020527 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.005925 |
| 2 2 3 1 | 30 4 1 5 | 141 128 | (+) 94337 | 0.013298 |
| 2 2 3 1 | 30 4 1 5 | 141 128 | (-) 94337 | 0.008258 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | -0.020781 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (-) 94338 | -0.006851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.005480
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= 0.492452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348537 9.484183
2 0.492603 13.404416
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= 0.492603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348537 9.484181
2 0.492603 13.404416
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 -112.176924636914549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0936 %
Double Excitation Contribution (+/-): 0.1327 % / 0.7737 %
||T1||/||T2|| : 10.4560
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 | | 0.809973 |
| 3 1 | 2 5 | 126 | | -0.510738 |
| 3 1 | 3 5 | 127 | | 0.258547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024010 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022724 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031687 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.024151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6440 %
Double Excitation Contribution (+/-): 0.2074 % / 1.1487 %
||T1||/||T2|| : 8.5291
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 | | 0.549004 |
| 3 1 | 2 5 | 126 | | 0.794900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.030175 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.031367 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.034100 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.023821 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.028140 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.023307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023290
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348676 9.487954
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348676 9.487953
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 -112.320852000419549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0987 %
Double Excitation Contribution (+/-): 0.1321 % / 0.7692 %
||T1||/||T2|| : 10.4858
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 | | 0.810030 |
| 3 1 | 2 5 | 126 | | -0.510720 |
| 3 1 | 3 5 | 127 | | 0.258502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023900 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022572 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.031552 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.024118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018987
*******************************************************************************
--------------------------
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= 0.724908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6882067710 18.7270588623
2 0.6901774650 18.7806841719
3 0.7205298791 19.6066153745
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.981321099612018
@@ 4 2 -111.979350405684428
@@ 4 3 -111.948997991556382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8469 %
Double Excitation Contribution : 9.1531 %
||T1||/||T2|| : 3.1504
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 | | 0.554271 |
| 2 3 | 2 1 | 113 | | -0.317014 |
| 3 2 | 1 1 | 81 | | 0.554271 |
| 3 2 | 2 1 | 82 | | -0.317014 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.106353 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099504 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099504 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.073468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.190627
Printed all double excitations greater than 0.060508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5085 %
Double Excitation Contribution : 4.4915 %
||T1||/||T2|| : 4.6113
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 | | 0.572151 |
| 2 3 | 2 1 | 113 | | -0.330822 |
| 3 2 | 1 1 | 81 | | -0.572151 |
| 3 2 | 2 1 | 82 | | 0.330822 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.009288 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008530 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009288 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.030604 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.020821 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.011055 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.030604 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008530 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.020821 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.011055 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011152 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.009887 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.019698 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.009166 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017656 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010099 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.012924 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011152 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.019698 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | 0.009166 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017656 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010099 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.012924 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.019698 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017656 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.012924 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011152 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | -0.009166 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010099 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.009887 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.019698 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017656 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.012924 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011152 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.009166 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010099 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013642 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010306 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.019402 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016043 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.008792 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.013269 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.032925 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.014558 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013642 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013416 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.021381 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016922 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.008686 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.032288 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.009468 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028619 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.010467 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011180 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.016278 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.012084 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019104 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008881 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.014426 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.012084 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.014817 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008736 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013642 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013416 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.021381 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.016922 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008686 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032288 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.009468 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028619 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.010467 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011180 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.009933 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010306 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009469 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.009408 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.009159 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009175 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008736 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.009408 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.019402 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.016043 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.008792 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.013269 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.032288 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.032774 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.010347 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.014829 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.014426 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.012084 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.014817 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013642 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010306 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.032288 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.032774 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.010347 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.014829 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.009933 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010306 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009469 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009159 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.009175 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.032925 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.014558 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.016278 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.012084 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019104 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.008477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4265 %
Double Excitation Contribution : 7.5735 %
||T1||/||T2|| : 3.4934
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 | | 0.936706 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.095420 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.071615 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.071615 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.064752 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076528 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086480 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.068802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192277
Printed all double excitations greater than 0.055040
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= 0.720530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688213 18.727236
2 0.690181 18.780780
3 0.720536 19.606774
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.948992176465083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8478 %
Double Excitation Contribution : 9.1522 %
||T1||/||T2|| : 3.1506
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 | | 0.554290 |
| 2 3 | 2 1 | 113 | | -0.317017 |
| 3 2 | 1 1 | 81 | | 0.554290 |
| 3 2 | 2 1 | 82 | | -0.317017 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.106341 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099495 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099495 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.073460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.190628
Printed all double excitations greater than 0.060505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5097 %
Double Excitation Contribution : 4.4903 %
||T1||/||T2|| : 4.6120
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 | | 0.572159 |
| 2 3 | 2 1 | 113 | | -0.330821 |
| 3 2 | 1 1 | 81 | | -0.572159 |
| 3 2 | 2 1 | 82 | | 0.330821 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.009287 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008530 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009287 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.030595 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.020816 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.011052 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.030595 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008530 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.020816 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.011052 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011151 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.009886 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.019696 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.009166 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017655 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010098 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.012923 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011151 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.019696 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | 0.009166 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017655 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010098 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.012923 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.019696 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017655 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.012923 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011151 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | -0.009166 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010098 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.009886 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.019696 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017655 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.012923 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011151 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.009166 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010098 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013641 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010306 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.019396 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016038 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.008790 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.013267 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.032918 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.014556 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013641 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013415 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.021378 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016920 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.008686 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.032278 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.009467 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028614 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.010466 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011180 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.016274 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.012083 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019102 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008881 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.014422 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.012083 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.014815 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008735 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013641 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013415 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.021378 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.016920 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008686 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032278 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.009467 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028614 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.010466 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011180 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.009933 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010306 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009469 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.009405 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.009157 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009175 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008735 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.009405 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.019396 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.016038 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.008790 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.013267 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.032278 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.032769 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.010346 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.014829 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.014422 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.012083 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.014815 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013641 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010306 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.032278 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.032769 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.010346 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.014829 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.009933 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010306 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009469 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009157 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.009175 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.032918 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.014556 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.016274 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.012083 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019102 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.195458
Printed all double excitations greater than 0.008476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4250 %
Double Excitation Contribution : 7.5750 %
||T1||/||T2|| : 3.4930
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 | | 0.936736 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.095441 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.071635 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.071635 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.064767 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076530 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | 0.086482 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.068804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.192276
Printed all double excitations greater than 0.055045
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= 0.690181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688278 18.728989
2 0.690205 18.781425
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.979323179553205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8878 %
Double Excitation Contribution : 9.1122 %
||T1||/||T2|| : 3.1582
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 | | 0.554429 |
| 2 3 | 2 1 | 113 | | -0.317090 |
| 3 2 | 1 1 | 81 | | 0.554429 |
| 3 2 | 2 1 | 82 | | -0.317090 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105863 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099173 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099173 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.073290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.190670
Printed all double excitations greater than 0.060373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5188 %
Double Excitation Contribution : 4.4812 %
||T1||/||T2|| : 4.6169
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 | | 0.572201 |
| 2 3 | 2 1 | 113 | | -0.330825 |
| 3 2 | 1 1 | 81 | | -0.572201 |
| 3 2 | 2 1 | 82 | | 0.330825 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.009278 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008528 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009278 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.030546 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.020782 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.011043 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.030546 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008528 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.020782 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.011043 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011148 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.009871 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.019671 |
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | -0.009161 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.017638 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.010094 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.012915 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.011148 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.019671 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | 0.009161 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.017638 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.010094 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.012915 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.019671 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.017638 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.012915 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.011148 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | -0.009161 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.010094 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.009871 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.019671 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.017638 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.012915 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011148 |
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | -0.009161 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.010094 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.013626 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010297 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.019342 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.016003 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.008781 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.013257 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.032831 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.014526 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.013626 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.013398 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.021351 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016909 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.008686 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.032212 |
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.009459 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028580 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.010458 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011178 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.016249 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.012071 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.019086 |
| 4 1 1 1 | 14 30 2 4 | 30 195 | 78654 | -0.008878 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.014398 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.012071 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.014802 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.008733 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.013626 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.013398 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.021351 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.016909 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008686 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032212 |
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.009459 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028580 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.010458 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011178 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.009921 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010297 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | -0.009460 |
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | -0.009397 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | 0.009148 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009171 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.008733 |
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | 0.009397 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.019342 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.016003 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.008781 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.013257 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.032212 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.032735 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.010340 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.014826 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.014398 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.012071 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.014802 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.013626 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010297 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.032212 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.032735 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.010340 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.014826 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.009921 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010297 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | 0.009460 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009148 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | -0.009171 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.032831 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.014526 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.016249 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.012071 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.019086 |
| 2 1 3 1 | 31 48 1 5 | 142 268 | 89132 | 0.008878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.008468
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.688278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688280 18.729065
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.981247377386111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8878 %
Double Excitation Contribution : 9.1122 %
||T1||/||T2|| : 3.1582
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 | | 0.554429 |
| 2 3 | 2 1 | 113 | | -0.317090 |
| 3 2 | 1 1 | 81 | | 0.554429 |
| 3 2 | 2 1 | 82 | | -0.317090 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105863 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.099173 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.099173 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.073290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.190670
Printed all double excitations greater than 0.060373
*******************************************************************************
--------------------------
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= 0.715826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6610717638 17.9886777557
2 0.6822549421 18.5651013594
3 0.7132453003 19.4083919019
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.008456106815913
@@ 4 2 -111.987272928508190
@@ 4 3 -111.956282570357857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8835 %
Double Excitation Contribution (+/-): 0.2489 % / 0.8676 %
||T1||/||T2|| : 9.4109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.520421 |
| 2 3 | 2 1 | 113 | | -0.342728 |
| 2 3 | 3 1 | 114 | | 0.199592 |
| 3 2 | 1 1 | 81 | | 0.520421 |
| 3 2 | 2 1 | 82 | | -0.342728 |
| 3 2 | 3 1 | 83 | | 0.199592 |
| 4 1 | 1 5 | 65 | | -0.330899 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.008255 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006440 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.008255 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.006440 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004359 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005900 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005580 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004971 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005059 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004422 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.007046 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004422 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.007046 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005059 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005900 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005580 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004971 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004359 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.009176 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012958 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.006073 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009586 |
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005722 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.010092 |
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005316 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007764 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.008449 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005390 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006970 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004540 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005813 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010028 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013839 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.007133 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006611 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006234 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006734 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006253 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006534 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008971 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006002 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007457 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011017 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008812 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011435 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005133 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004843 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008019 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004580 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009107 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006091 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005667 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007543 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006234 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006734 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006253 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.006534 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008971 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006002 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007457 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011017 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011435 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004843 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004320 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.005085 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005055 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004913 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004971 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008812 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005133 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004695 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004549 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007764 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.008449 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005390 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006970 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004540 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005813 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014112 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015053 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.005131 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006715 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006091 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005667 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007543 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.010092 |
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005316 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014112 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015053 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005131 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006715 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004320 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.005085 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005055 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004913 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004971 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004695 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004549 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010028 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013839 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007133 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006611 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.008019 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004580 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.004227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4453 %
Double Excitation Contribution (+/-): 0.3064 % / 2.2484 %
||T1||/||T2|| : 6.1760
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 | | -0.571851 |
| 2 3 | 2 1 | 113 | | 0.342193 |
| 3 2 | 1 1 | 81 | | 0.571851 |
| 3 2 | 2 1 | 82 | | -0.342193 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050769 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.048419 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.048419 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.036644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.197429
Printed all double excitations greater than 0.031967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5648 %
Double Excitation Contribution (+/-): 0.1730 % / 1.2622 %
||T1||/||T2|| : 8.2871
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 | | 0.933129 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.030579 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.040588 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.029132 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.025444 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.025444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.023960
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= 0.713245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.661070 17.988617
2 0.682253 18.565061
3 0.713245 19.408388
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.956282717332215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8835 %
Double Excitation Contribution (+/-): 0.2489 % / 0.8676 %
||T1||/||T2|| : 9.4109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.520424 |
| 2 3 | 2 1 | 113 | | -0.342730 |
| 2 3 | 3 1 | 114 | | 0.199593 |
| 3 2 | 1 1 | 81 | | 0.520424 |
| 3 2 | 2 1 | 82 | | -0.342730 |
| 3 2 | 3 1 | 83 | | 0.199593 |
| 4 1 | 1 5 | 65 | | -0.330886 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.008255 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006440 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.008255 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.006440 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004359 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005900 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005580 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004971 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005060 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004423 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.007046 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004423 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.007046 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005060 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005900 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005580 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004971 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004359 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.009176 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012958 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.006073 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009585 |
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005722 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.010092 |
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005316 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007764 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.008449 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005390 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006970 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004540 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005813 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010028 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013839 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.007133 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006611 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006234 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006734 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006253 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006535 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008971 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006002 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007457 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011017 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008812 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011435 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005133 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004843 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008019 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004580 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009107 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006091 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005667 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007543 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006234 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006734 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006253 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.006535 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008971 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006002 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007457 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011017 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011435 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004843 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004320 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.005085 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005055 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004913 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004971 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008812 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005133 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004695 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004549 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007764 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.008449 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005390 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006970 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004540 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005813 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014112 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015053 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.005131 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006715 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006091 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005667 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007543 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.010092 |
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005316 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014112 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015053 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005131 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006715 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004320 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.005085 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005055 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004913 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004971 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004695 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004549 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010028 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013839 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007133 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006611 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.008019 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004580 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.004227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4453 %
Double Excitation Contribution (+/-): 0.3064 % / 2.2484 %
||T1||/||T2|| : 6.1760
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 | | -0.571851 |
| 2 3 | 2 1 | 113 | | 0.342193 |
| 3 2 | 1 1 | 81 | | 0.571851 |
| 3 2 | 2 1 | 82 | | -0.342193 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050769 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.048419 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.048419 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.036644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.197429
Printed all double excitations greater than 0.031967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5648 %
Double Excitation Contribution (+/-): 0.1730 % / 1.2622 %
||T1||/||T2|| : 8.2871
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 | | 0.933135 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.030579 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | -0.040588 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.029132 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | -0.025444 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | -0.025444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.023960
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= 0.682253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.661086 17.989060
2 0.682319 18.566852
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.987208594261105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8855 %
Double Excitation Contribution (+/-): 0.2484 % / 0.8661 %
||T1||/||T2|| : 9.4196
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 | | 0.520451 |
| 2 3 | 2 1 | 113 | | -0.342726 |
| 2 3 | 3 1 | 114 | | 0.199573 |
| 3 2 | 1 1 | 81 | | 0.520451 |
| 3 2 | 2 1 | 82 | | -0.342726 |
| 3 2 | 3 1 | 83 | | 0.199573 |
| 4 1 | 1 5 | 65 | | -0.330871 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.008249 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006433 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.008249 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.006433 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004358 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005896 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005577 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004968 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005057 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004418 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.007039 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004418 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.007039 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005057 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005896 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005577 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004968 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004358 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.009167 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012950 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.006070 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009584 |
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005722 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.010084 |
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005314 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007743 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.008429 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005377 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006955 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004535 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005808 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010005 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013811 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.007121 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006601 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006228 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006727 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006247 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006526 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008961 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005998 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007452 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010992 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008797 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011420 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005126 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004841 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008010 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004576 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009100 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006083 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005662 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007537 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006228 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006727 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006247 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.006526 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008961 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005998 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007452 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010992 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011420 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004841 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004315 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.005081 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005053 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004909 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004968 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008797 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005126 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004692 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004547 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007743 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.008429 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005377 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006955 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004535 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005808 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014085 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015038 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.005129 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006712 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006083 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005662 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007537 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.010084 |
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005314 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014085 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015038 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005129 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006712 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004315 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.005081 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005053 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004909 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004968 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004692 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004547 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.010005 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013811 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007121 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006601 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.008010 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004576 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.004223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4569 %
Double Excitation Contribution (+/-): 0.3055 % / 2.2376 %
||T1||/||T2|| : 6.1905
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 | | -0.571918 |
| 2 3 | 2 1 | 113 | | 0.342176 |
| 3 2 | 1 1 | 81 | | 0.571918 |
| 3 2 | 2 1 | 82 | | -0.342176 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050526 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.048249 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.048249 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.036530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031894
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.661086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.661098 17.989385
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.008430104909863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8872 %
Double Excitation Contribution (+/-): 0.2479 % / 0.8649 %
||T1||/||T2|| : 9.4268
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 | | 0.520462 |
| 2 3 | 2 1 | 113 | | -0.342728 |
| 2 3 | 3 1 | 114 | | 0.199566 |
| 3 2 | 1 1 | 81 | | 0.520462 |
| 3 2 | 2 1 | 82 | | -0.342728 |
| 3 2 | 3 1 | 83 | | 0.199566 |
| 4 1 | 1 5 | 65 | | -0.330866 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.008240 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.006424 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.008240 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.006424 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004357 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005891 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.005574 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | -0.004966 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005056 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.004414 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (+) 28461 | 0.007033 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.004414 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (+) 35156 | 0.007033 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005056 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005891 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.005574 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | -0.004966 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004357 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.009156 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.012940 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | -0.006067 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009582 |
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | -0.005722 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.010076 |
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.005311 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.007724 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.008412 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005366 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006944 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004532 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.005805 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.009981 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013782 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.007110 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.006591 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006222 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.006721 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.006241 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.006519 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008953 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005994 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007448 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010973 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.008788 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.011410 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.005123 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004841 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.008000 |
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.004572 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.009095 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.006075 |
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.005657 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.007532 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006222 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006721 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.006241 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.006519 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008953 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.005994 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.007448 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010973 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.011410 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.004841 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004310 |
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.005075 |
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005049 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004906 |
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004964 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.008788 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005123 |
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | -0.004689 |
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004546 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.007724 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.008412 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005366 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006944 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004532 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.005805 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014063 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.015026 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.005127 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.006711 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.006075 |
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.005657 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.007532 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.010076 |
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.005311 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014063 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.015026 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005127 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.006711 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004310 |
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.005075 |
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005049 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | -0.004906 |
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004964 |
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.004689 |
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | -0.004546 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.009981 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013782 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.007110 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.006591 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.008000 |
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.004572 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.009095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.004220
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.2256471792
Total MP2 energy: -112.6467106507
Total CC2 energy: -112.6488062532
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4483194 | 12.19939 | 98394.737 | 96.55 |
| ^1A1 | 2 | 0.4934682 | 13.42795 | 108303.742 | 97.47 |
| ^1A1 | 3 | 0.6333778 | 17.23509 | 139010.357 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4182096 | 11.38006 | 91786.407 | 99.32 |
| ^3A1 | 2 | 0.4564188 | 12.41979 | 100172.355 | 99.20 |
| ^3A1 | 3 | 0.6176579 | 16.80733 | 135560.235 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4199243 | 11.42672 | 92162.725 | 96.50 |
| ^1B1 | 2 | 0.5384290 | 14.65140 | 118171.506 | 97.31 |
| ^1B1 | 3 | 0.6529819 | 17.76854 | 143312.967 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3508046 | 9.54588 | 76992.699 | 99.45 |
| ^3B1 | 2 | 0.4970856 | 13.52639 | 109097.670 | 99.19 |
| ^3B1 | 3 | 0.6225527 | 16.94052 | 136634.526 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4199243 | 11.42672 | 92162.725 | 96.50 |
| ^1B2 | 2 | 0.5384290 | 14.65140 | 118171.506 | 97.31 |
| ^1B2 | 3 | 0.6529819 | 17.76854 | 143312.967 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3508046 | 9.54588 | 76992.699 | 99.45 |
| ^3B2 | 2 | 0.4970856 | 13.52639 | 109097.670 | 99.19 |
| ^3B2 | 3 | 0.6225527 | 16.94052 | 136634.526 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6959769 | 18.93850 | 152749.274 | 97.09 |
| ^1A2 | 2 | 0.7010275 | 19.07593 | 153857.752 | 96.76 |
| ^1A2 | 3 | 0.7321060 | 19.92162 | 160678.687 | 96.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6656108 | 18.11219 | 146084.686 | 99.22 |
| ^3A2 | 2 | 0.6957251 | 18.93164 | 152694.014 | 98.94 |
| ^3A2 | 3 | 0.7215458 | 19.63426 | 158360.995 | 99.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.2004868399
2 ^1A1 -112.1553380907
3 ^1A1 -112.0154284557
1 ^3A1 -112.2305966064
2 ^3A1 -112.1923874147
3 ^3A1 -112.0311483685
1 ^1B1 -112.2288819778
2 ^1B1 -112.1103772511
3 ^1B1 -111.9958243229
1 ^3B1 -112.2980017000
2 ^3B1 -112.1517206908
3 ^3B1 -112.0262535419
1 ^1B2 -112.2288819778
2 ^1B2 -112.1103772511
3 ^1B2 -111.9958243229
1 ^3B2 -112.2980017000
2 ^3B2 -112.1517206908
3 ^3B2 -112.0262535419
1 ^1A2 -111.9528293438
2 ^1A2 -111.9477787488
3 ^1A2 -111.9167002806
1 ^3A2 -111.9831954427
2 ^3A2 -111.9530811286
3 ^3A2 -111.9272604613
Total SCF energy: -112.2256471792
Total RSTAR energy: -112.6488062532
Total CCSD energy: -112.6574918667
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4473294 | 12.17245 | 98177.453 | 95.39 |
| ^1A1 | 2 | 0.4902562 | 13.34055 | 107598.806 | 96.16 |
| ^1A1 | 3 | 0.6324688 | 17.21035 | 138810.862 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4175514 | 11.36215 | 91641.936 | 99.11 |
| ^3A1 | 2 | 0.4555077 | 12.39500 | 99972.394 | 98.97 |
| ^3A1 | 3 | 0.6172090 | 16.79511 | 135461.717 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4167640 | 11.34073 | 91469.134 | 95.07 |
| ^1B1 | 2 | 0.5372165 | 14.61840 | 117905.393 | 96.31 |
| ^1B1 | 3 | 0.6588179 | 17.92735 | 144593.818 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3496738 | 9.51511 | 76744.525 | 99.23 |
| ^3B1 | 2 | 0.4947269 | 13.46220 | 108580.010 | 98.88 |
| ^3B1 | 3 | 0.6259028 | 17.03168 | 137369.785 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4167640 | 11.34073 | 91469.134 | 95.07 |
| ^1B2 | 2 | 0.5372165 | 14.61840 | 117905.393 | 96.31 |
| ^1B2 | 3 | 0.6588179 | 17.92735 | 144593.818 | 95.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3496738 | 9.51511 | 76744.525 | 99.23 |
| ^3B2 | 2 | 0.4947269 | 13.46220 | 108580.010 | 98.88 |
| ^3B2 | 3 | 0.6259028 | 17.03168 | 137369.785 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6929876 | 18.85715 | 152093.193 | 96.40 |
| ^1A2 | 2 | 0.6933472 | 18.86694 | 152172.121 | 93.82 |
| ^1A2 | 3 | 0.7249078 | 19.72575 | 159098.877 | 94.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6623669 | 18.02392 | 145372.732 | 99.10 |
| ^3A2 | 2 | 0.6871495 | 18.69829 | 150811.878 | 98.25 |
| ^3A2 | 3 | 0.7158264 | 19.47863 | 157105.739 | 98.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.2101624713
2 ^1A1 -112.1672356275
3 ^1A1 -112.0250230382
1 ^3A1 -112.2399404813
2 ^3A1 -112.2019841205
3 ^3A1 -112.0402828664
1 ^1B1 -112.2407278246
2 ^1B1 -112.1202753637
3 ^1B1 -111.9986739519
1 ^3B1 -112.3078180799
2 ^3B1 -112.1627649354
3 ^3B1 -112.0315890665
1 ^1B2 -112.2407278246
2 ^1B2 -112.1202753637
3 ^1B2 -111.9986739519
1 ^3B2 -112.3078180799
2 ^3B2 -112.1627649354
3 ^3B2 -112.0315890665
1 ^1A2 -111.9645042849
2 ^1A2 -111.9641446612
3 ^1A2 -111.9325840362
1 ^3A2 -111.9951249576
2 ^3A2 -111.9703423858
3 ^3A2 -111.9416654415
Total SCF energy: -112.2256471792
Total RSTAR energy: -112.6574918667
Total CC3 energy: -112.6695278706
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4438892 | 12.07884 | 97422.420 | 94.34 |
| ^1A1 | 2 | 0.4874007 | 13.26285 | 106972.078 | 95.54 |
| ^1A1 | 3 | 0.6288966 | 17.11315 | 138026.859 | 93.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4151820 | 11.29768 | 91121.914 | 98.91 |
| ^3A1 | 2 | 0.4534799 | 12.33982 | 99527.333 | 98.76 |
| ^3A1 | 3 | 0.6141740 | 16.71252 | 134795.612 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4141300 | 11.26905 | 90891.018 | 94.14 |
| ^1B1 | 2 | 0.5349263 | 14.55609 | 117402.762 | 95.52 |
| ^1B1 | 3 | 0.6565464 | 17.86554 | 144095.283 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3486759 | 9.48795 | 76525.507 | 99.10 |
| ^3B1 | 2 | 0.4926032 | 13.40442 | 108113.912 | 98.64 |
| ^3B1 | 3 | 0.6243968 | 16.99070 | 137039.252 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4141300 | 11.26905 | 90891.018 | 94.14 |
| ^1B2 | 2 | 0.5349263 | 14.55609 | 117402.762 | 95.52 |
| ^1B2 | 3 | 0.6565464 | 17.86554 | 144095.283 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3486759 | 9.48795 | 76525.507 | 99.10 |
| ^3B2 | 2 | 0.4926032 | 13.40442 | 108113.912 | 98.64 |
| ^3B2 | 3 | 0.6243968 | 16.99070 | 137039.252 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6882805 | 18.72906 | 151060.106 | 90.89 |
| ^1A2 | 2 | 0.6902047 | 18.78143 | 151482.419 | 95.52 |
| ^1A2 | 3 | 0.7205357 | 19.60677 | 158139.304 | 92.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6610978 | 17.98939 | 145094.187 | 98.89 |
| ^3A2 | 2 | 0.6823193 | 18.56685 | 149751.770 | 97.46 |
| ^3A2 | 3 | 0.7132452 | 19.40839 | 156539.216 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.2256386592
2 ^1A1 -112.1821272159
3 ^1A1 -112.0406312212
1 ^3A1 -112.2543458773
2 ^3A1 -112.2160479689
3 ^3A1 -112.0553538652
1 ^1B1 -112.2553979177
2 ^1B1 -112.1346015223
3 ^1B1 -112.0129814448
1 ^3B1 -112.3208520004
2 ^3B1 -112.1769246369
3 ^3B1 -112.0451310917
1 ^1B2 -112.2553979177
2 ^1B2 -112.1346015223
3 ^1B2 -112.0129814448
1 ^3B2 -112.3208520004
2 ^3B2 -112.1769246369
3 ^3B2 -112.0451310917
1 ^1A2 -111.9812473774
2 ^1A2 -111.9793231796
3 ^1A2 -111.9489921765
1 ^3A2 -112.0084301049
2 ^3A2 -111.9872085943
3 ^3A2 -111.9562827173
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 58546.951 14705.790
Date and time (Linux) : Wed Jan 22 18:03:42 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 hours 15 minutes 54 seconds
Total wall time used in DALTON: 4 hours 5 minutes 8 seconds
Date and time (Linux) : Wed Jan 22 18:03:42 2020
Host name : nazare053.cluster
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