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BSE-PES/Data/diatomics/HCl/QZ-FC/hcl_hcl-10.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 18:03:25 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*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=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.000
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.02801329 Isotope 1
1 : 0.00000000 0.00000000 -0.97198671 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9719867132
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0280132868
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ 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: Cl H 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.274314 0.000000 1.000000 0.000000
IC 0.274314 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1842338.70 MHz ( 61.453804 cm-1)
@ Nuclear repulsion energy : 17.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
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 -0.49576084 -1.26009828 -4.20323542
Time used in DERHAM is 0.20 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.86 seconds
Total CPU time used in HERMIT: 3.39 seconds
Total wall time used in HERMIT: 0.87 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: 9 3 3 1
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
-104.886218 -10.749217 -8.079595 -2.675813 -0.598615
-0.234329 -0.222224 -0.024543 -0.005593
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 18:03:26 2020
Host name : nazare095.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 18
@ 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 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.88 seconds
WALL time used in FORMSUP is 0.30 seconds
@ 1 -457.623482673 3.52D+00 -4.58D+02 5 2 2 0
Virial theorem: -V/T = 1.994693
@ MULPOP H 1.47; Cl -1.47;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.071159186 9.18D-01 -4.48D-01 5 2 2 0
Virial theorem: -V/T = 1.983773
@ MULPOP H 1.34; Cl -1.34;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -458.097849333 1.84D-01 -2.67D-02 5 2 2 0
Virial theorem: -V/T = 1.987007
@ MULPOP H 1.26; Cl -1.26;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -458.100766361 4.99D-02 -2.92D-03 5 2 2 0
Virial theorem: -V/T = 1.986631
@ MULPOP H 1.35; Cl -1.35;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -458.101056405 1.01D-02 -2.90D-04 5 2 2 0
Virial theorem: -V/T = 1.986658
@ MULPOP H 1.38; Cl -1.38;
-----------------------------------------------------------------------------
@ 6 -458.101072519 2.53D-03 -1.61D-05 5 2 2 0
Virial theorem: -V/T = 1.986653
@ MULPOP H 1.38; Cl -1.38;
-----------------------------------------------------------------------------
@ 7 -458.101073544 4.27D-04 -1.02D-06 5 2 2 0
Virial theorem: -V/T = 1.986656
@ MULPOP H 1.38; Cl -1.38;
-----------------------------------------------------------------------------
@ 8 -458.101073563 9.83D-05 -1.99D-08 5 2 2 0
Virial theorem: -V/T = 1.986654
@ MULPOP H 1.38; Cl -1.38;
-----------------------------------------------------------------------------
@ 9 -458.101073564 7.74D-06 -8.89D-10 5 2 2 0
Virial theorem: -V/T = 1.986654
@ MULPOP H 1.38; Cl -1.38;
-----------------------------------------------------------------------------
@ 10 -458.101073564 7.66D-07 -6.71D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -458.101073564385 7.66D-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 : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.84289967 -10.66948693 -8.18081159 -1.32457010 -0.71258907
0.11191707 0.21744744 0.34652158 0.50601035 0.53218117
0.71900462 0.89143793 0.98296297 1.30947500 1.44104312
1.47391648 1.64522113 1.83128070 2.18795360 2.26176653
2.69476769 2.73793360 3.04656933 3.92350590 3.96972308
2 B1 -8.09188406 -0.50484834 0.28257171 0.47425282 0.91727064
1.06134264 1.31721825 1.54625964 1.89918011 2.28651773
2.53665206 3.45623985 3.85745843 4.15167172 4.27035349
4.71993942 5.26742200 6.17182877 7.19352405 7.64553709
8.48886074 9.51277907
3 B2 -8.09188406 -0.50484834 0.28257171 0.47425282 0.91727064
1.06134264 1.31721825 1.54625964 1.89918011 2.28651773
2.53665206 3.45623985 3.85745843 4.15167172 4.27035349
4.71993942 5.26742200 6.17182877 7.19352405 7.64553709
8.48886074 9.51277907
4 A2 0.50601035 1.44104312 1.47391648 2.69476769 3.92350590
3.96972308 4.11313032 4.96509963 7.44118751 8.69053534
10.26870658
E(LUMO) : 0.11191707 au (symmetry 1)
- E(HOMO) : -0.50484834 au (symmetry 2)
------------------------------------------
gap : 0.61676541 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.657 0.494
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -458.101073564385
@ Nuclear repulsion: 17.000000000000
@ Electronic energy: -475.101073564385
@ Final gradient norm: 0.000000766228
Date and time (Linux) : Wed Jan 22 18:03:27 2020
Host name : nazare095.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 H :s -0.0006 -0.1770 -0.3034 1.3387 0.9649 0.1682 0.4388
2 H :s 0.0038 0.2216 0.3325 -0.2957 -0.1154 2.8316 8.2343
3 H :s 0.0008 0.2249 0.3541 -0.8897 -0.4462 8.5912 36.9364
4 H :s 0.0002 0.0528 0.0880 -0.3944 -0.3295 -6.6091 1.4906
5 H :pz -0.0003 -0.0397 -0.0661 0.0657 0.0556 -0.1309 0.0495
6 H :pz 0.0016 0.1331 0.2049 -0.1194 -0.0931 1.2045 1.5772
7 H :pz -0.0000 0.0316 0.0486 -0.0578 -0.0401 1.0835 6.2111
8 H :dxx -0.0000 0.0016 0.0034 -0.0066 -0.0074 -0.0194 -0.0070
9 H :dyy -0.0000 0.0016 0.0034 -0.0066 -0.0074 -0.0194 -0.0070
10 H :dzz -0.0000 -0.0060 -0.0099 0.0093 0.0078 0.0202 -0.0057
11 H :dxx 0.0002 0.0106 0.0169 -0.0211 -0.0189 0.0938 0.3992
12 H :dyy 0.0002 0.0106 0.0169 -0.0211 -0.0189 0.0938 0.3992
13 H :dzz 0.0002 0.0181 0.0285 -0.0216 -0.0203 0.1121 0.5659
14 H :fxxz -0.0001 -0.0072 -0.0114 0.0102 0.0089 -0.0803 0.0297
15 H :fyyz -0.0001 -0.0072 -0.0114 0.0102 0.0089 -0.0803 0.0297
16 H :fzzz -0.0001 -0.0094 -0.0150 0.0141 0.0128 -0.0700 0.0141
17 Cl :s 1.0000 -0.0003 0.0003 -0.0008 -0.0007 0.0027 -0.0030
18 Cl :s 0.0001 -1.0106 0.0445 -0.0284 -0.0172 0.0535 -0.0637
19 Cl :s -0.0002 -0.0442 -0.0142 0.9167 -0.3825 0.3762 -0.2742
20 Cl :s -0.0014 -0.1159 -0.1826 0.0207 -0.0550 -2.5450 1.2533
21 Cl :s -0.0021 -0.1260 -0.1605 0.1359 -0.0004 -11.2501 -40.0637
22 Cl :s -0.0002 0.0159 0.0241 -0.1598 -0.0712 16.0956 -1.0097
23 Cl :pz -0.0068 -0.0008 0.9506 -0.0102 0.0133 0.0808 0.0630
24 Cl :pz -0.0224 -0.1307 -0.1355 -0.6316 -1.0123 0.2232 -0.0762
25 Cl :pz 0.0148 0.1298 0.1452 0.0973 0.0307 -0.1217 3.6344
26 Cl :pz 0.0127 0.1140 0.1244 0.2922 0.3812 7.5686 11.2257
27 Cl :pz 0.0051 0.0314 0.0325 0.1296 0.1192 -1.7218 3.0984
28 Cl :dxx -0.0001 0.0067 0.0028 -0.0165 -0.0251 -0.0123 0.0110
29 Cl :dyy -0.0001 0.0067 0.0028 -0.0165 -0.0251 -0.0123 0.0110
30 Cl :dzz -0.0002 0.0095 0.0098 0.0422 0.0505 -0.0952 0.1018
31 Cl :dxx 0.0004 -0.0245 -0.0427 0.0584 0.0609 -0.1367 0.8428
32 Cl :dyy 0.0004 -0.0245 -0.0427 0.0584 0.0609 -0.1367 0.8428
33 Cl :dzz -0.0001 -0.0605 -0.1046 0.0477 -0.0023 -0.3894 -0.7871
34 Cl :dxx 0.0001 -0.0051 -0.0118 0.0164 -0.0191 -2.0431 -1.5190
35 Cl :dyy 0.0001 -0.0051 -0.0118 0.0164 -0.0191 -2.0431 -1.5190
36 Cl :dzz -0.0001 -0.0112 -0.0202 0.0397 0.0129 -2.4709 -3.4869
37 Cl :fxxz -0.0005 0.0019 0.0063 -0.0103 -0.0079 -0.0700 -0.0051
38 Cl :fyyz -0.0005 0.0019 0.0063 -0.0103 -0.0079 -0.0700 -0.0051
39 Cl :fzzz -0.0005 0.0029 0.0083 -0.0215 -0.0164 -0.0321 0.0518
40 Cl :fxxz -0.0002 0.0015 0.0045 -0.0215 -0.0305 -0.5267 0.0775
41 Cl :fyyz -0.0002 0.0015 0.0045 -0.0215 -0.0305 -0.5267 0.0775
42 Cl :fzzz -0.0001 0.0022 0.0053 -0.0254 -0.0324 -0.4478 0.3043
44 Cl :g500 -0.0000 0.0042 0.0051 -0.0096 -0.0129 -0.0189 0.0180
45 Cl :g500 -0.0001 0.0057 0.0083 -0.0045 -0.0030 -0.0355 0.0692
47 Cl :g500 -0.0001 0.0057 0.0083 -0.0045 -0.0030 -0.0355 0.0692
48 Cl :g500 -0.0000 0.0038 0.0060 0.0022 0.0047 -0.0332 0.0563
Orbital 8 9 10 11 12 13 14
1 H :s -0.3052 0.0000 -0.1022 -0.9452 -0.5365 0.9591 0.8841
2 H :s 6.1507 -0.0000 3.8694 17.7753 4.9645 17.6954 -3.3860
3 H :s 18.3525 -0.0000 0.7286 119.7256 -26.7061 56.5824 25.6913
4 H :s -6.4515 0.0000 -8.3245 0.7199 1.9173 -5.1940 7.3173
5 H :pz -0.2341 0.0000 -0.3316 -0.2803 0.2461 -0.2379 0.6994
6 H :pz 2.4604 -0.0000 2.4544 2.4052 2.7677 5.8831 -3.8258
7 H :pz 3.6113 -0.0000 -0.9875 15.3290 3.2780 11.5049 6.9383
8 H :dxx 0.0021 0.0017 -0.0464 -0.0450 0.0457 -0.0138 0.0636
9 H :dyy 0.0021 -0.0017 -0.0464 -0.0450 0.0457 -0.0138 0.0636
10 H :dzz 0.0278 -0.0000 0.0469 0.0129 -0.1331 0.1008 -0.0077
11 H :dxx 0.4108 0.0542 -0.0415 1.3548 -0.7731 1.1167 0.5401
12 H :dyy 0.4108 -0.0542 -0.0415 1.3548 -0.7731 1.1167 0.5401
13 H :dzz 0.6688 -0.0000 -0.0620 0.9273 0.2445 1.8948 0.8198
14 H :fxxz -0.0843 0.0083 -0.1990 -0.1550 0.2348 -0.1024 0.3653
15 H :fyyz -0.0843 -0.0083 -0.1990 -0.1550 0.2348 -0.1024 0.3653
16 H :fzzz -0.0876 0.0000 -0.1716 -0.1483 0.1434 -0.1016 0.3482
17 Cl :s 0.0115 0.0000 0.0066 -0.0123 -0.0027 0.0177 -0.0205
18 Cl :s 0.1949 0.0000 0.1047 -0.2290 -0.0390 0.3236 -0.4304
19 Cl :s 0.3153 0.0000 -0.0375 -0.6470 -0.1294 1.3409 -1.6467
20 Cl :s -5.9751 -0.0000 -8.5349 14.2910 -10.1907 -12.6954 21.7132
21 Cl :s -23.7545 0.0000 -2.0440-128.1328 26.5327 -61.5978 -41.5413
22 Cl :s 26.9597 -0.0000 30.4295 0.1014 -8.4139 31.3068 -36.0405
23 Cl :pz -0.1061 0.0000 0.2160 0.4346 0.1150 -0.2539 -0.4063
24 Cl :pz -0.4873 0.0000 0.9062 1.9481 0.6878 -0.6123 -1.2085
25 Cl :pz 2.4439 0.0000 -1.0000 -1.6795 14.1606 8.3854 2.4731
26 Cl :pz 7.9446 -0.0000 10.2255 63.7579 -47.4475 20.9441 -6.0273
27 Cl :pz -1.4377 -0.0000 -3.6682 2.5722 1.1130 -0.4298 4.1211
28 Cl :dxx -0.0354 -0.0779 -0.0858 0.2902 -0.0961 -0.1829 0.0613
29 Cl :dyy -0.0354 0.0779 -0.0858 0.2902 -0.0961 -0.1829 0.0613
30 Cl :dzz -0.2546 -0.0000 -0.1650 -0.2818 0.5113 -0.1146 0.6968
31 Cl :dxx -0.4178 -0.0780 -0.7852 2.4659 -0.0500 -0.1736 2.8400
32 Cl :dyy -0.4178 0.0780 -0.7852 2.4659 -0.0500 -0.1736 2.8400
33 Cl :dzz -0.9014 0.0000 -1.1992 1.0105 -4.0789 -2.3818 3.3821
34 Cl :dxx -3.9409 -0.4877 -3.8741 -4.3087 1.6886 -7.2003 5.0348
35 Cl :dyy -3.9409 0.4877 -3.8741 -4.3087 1.6886 -7.2003 5.0348
36 Cl :dzz -5.2181 0.0000 -3.4212 -12.3925 6.8027 -10.2378 3.0998
37 Cl :fxxz -0.0341 0.0141 -0.1650 -0.1830 0.2136 -0.0831 0.2619
38 Cl :fyyz -0.0341 -0.0141 -0.1650 -0.1830 0.2136 -0.0831 0.2619
39 Cl :fzzz -0.0170 0.0000 -0.0786 0.0061 0.3168 -0.0665 0.0440
40 Cl :fxxz -0.1445 0.0303 -1.1422 -2.6392 3.8511 0.0019 1.8670
41 Cl :fyyz -0.1445 -0.0303 -1.1422 -2.6392 3.8511 0.0019 1.8670
42 Cl :fzzz -0.0304 0.0000 -1.0598 -1.7211 3.3180 0.3143 1.7882
43 Cl :g500 -0.0149 0.0080 -0.0384 0.0870 -0.0195 -0.0534 0.0534
44 Cl :g500 -0.0298 -0.0000 -0.0769 0.1740 -0.0389 -0.1068 0.1067
45 Cl :g500 -0.0618 -0.0020 -0.0906 0.0190 0.3151 -0.0769 0.1735
46 Cl :g500 -0.0149 -0.0080 -0.0384 0.0870 -0.0195 -0.0534 0.0534
47 Cl :g500 -0.0618 0.0020 -0.0906 0.0190 0.3151 -0.0769 0.1735
48 Cl :g500 -0.0430 -0.0000 -0.0676 -0.1269 0.3787 -0.0001 0.1627
Orbital 15
8 H :dxx -0.0107
9 H :dyy 0.0107
11 H :dxx -0.3481
12 H :dyy 0.3481
14 H :fxxz -0.0379
15 H :fyyz 0.0379
28 Cl :dxx -0.4047
29 Cl :dyy 0.4047
31 Cl :dxx 0.9340
32 Cl :dyy -0.9340
34 Cl :dxx 0.5027
35 Cl :dyy -0.5027
37 Cl :fxxz -0.0471
38 Cl :fyyz 0.0471
40 Cl :fxxz -0.3335
41 Cl :fyyz 0.3335
43 Cl :g500 -0.1405
45 Cl :g500 -0.0893
46 Cl :g500 0.1405
47 Cl :g500 0.0893
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0076 -0.0295 -0.4515 -0.1797 -0.4086 -1.2982 0.2415
2 H :px -0.0028 0.0268 2.3868 -0.2829 5.1966 7.5392 1.7997
3 H :px 0.0030 -0.0164 0.3579 -0.6299 12.0405 3.1300 2.1856
4 H :dxz 0.0037 -0.0050 0.0200 -0.0422 0.1438 0.0838 0.1327
5 H :dxz 0.0021 0.0008 0.3207 -0.3488 1.7246 1.0941 1.3178
6 H :fxxx 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810
7 H :fxyy 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810
8 H :fxzz 0.0019 -0.0052 -0.1589 -0.0670 -0.0960 -0.4693 0.1456
9 Cl :px 0.9595 0.0042 -0.8030 0.1516 -0.1505 -2.0360 -0.3955
10 Cl :px -0.1370 -0.9989 -3.2322 0.5630 -0.6373 -6.2804 -1.2899
11 Cl :px 0.0638 0.0001 3.7435 0.0032 -2.3440 10.3094 -0.1058
12 Cl :px 0.0735 0.0261 -9.5621 1.8073 -12.5549 -29.4943 -7.0315
13 Cl :px 0.0303 0.0075 2.9707 -0.2769 -0.2213 3.7404 0.5797
14 Cl :dxz -0.0130 0.0247 0.0777 0.2013 0.1137 0.0690 0.8165
15 Cl :dxz 0.0517 -0.0457 0.4710 -0.8894 3.0775 2.0311 1.2460
16 Cl :dxz -0.0005 0.0111 0.1585 0.8271 4.9039 1.3732 -0.4957
17 Cl :fxxx -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986
18 Cl :fxyy -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986
19 Cl :fxzz -0.0034 -0.0001 -0.0340 0.0763 -0.2081 -0.1136 -0.2198
20 Cl :fxxx -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444
21 Cl :fxyy -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444
22 Cl :fxzz -0.0010 -0.0046 1.0198 -0.1691 -0.4180 2.9058 0.6277
23 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208
24 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208
25 Cl :g500 -0.0048 0.0056 0.0273 0.0354 -0.0091 0.0408 0.1686
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.8967 0.1257 -0.3460 0.6515
2 H :px -0.0000 8.7048 -0.2842 -2.8361 7.5691
3 H :px 0.0000 11.5113 0.0119 -4.6904 5.3536
4 H :dxz -0.0000 0.1378 0.0332 -0.2249 0.3701
5 H :dxz 0.0000 1.2992 0.0441 -4.2672 1.8520
6 H :fxxx 0.0013 -0.3181 0.0293 -0.0698 0.2027
7 H :fxyy -0.0038 -0.3181 0.0293 -0.0698 0.2027
8 H :fxzz 0.0000 -0.3669 0.0448 -0.3757 0.1633
9 Cl :px -0.0000 0.5934 0.9281 0.5179 0.7712
10 Cl :px -0.0000 2.0161 4.4007 1.7731 2.5229
11 Cl :px 0.0000 -3.7692 -11.3466 3.3537 -7.8852
12 Cl :px 0.0000 -14.7286 30.7728 9.3647 -6.2540
13 Cl :px 0.0000 -0.6265 -2.6805 -0.5213 -0.7276
14 Cl :dxz -0.0000 0.0187 0.0536 0.3813 -0.3686
15 Cl :dxz 0.0000 4.4887 -0.0661 -4.8900 7.0619
16 Cl :dxz 0.0000 4.7372 -0.0483 -0.8829 1.1991
17 Cl :fxxx 0.0207 0.0832 -0.1728 -0.1882 0.1290
18 Cl :fxyy -0.0622 0.0832 -0.1728 -0.1882 0.1290
19 Cl :fxzz -0.0000 -0.4261 -0.1794 0.1874 -0.6864
20 Cl :fxxx -0.2166 0.8650 -4.1756 -0.8298 0.3099
21 Cl :fxyy 0.6498 0.8650 -4.1756 -0.8298 0.3099
22 Cl :fxzz -0.0000 -1.6220 -4.1559 -1.2565 -1.1417
23 Cl :g500 0.0019 -0.1652 0.0098 0.3064 -0.2015
24 Cl :g500 -0.0058 -0.1652 0.0098 0.3064 -0.2015
25 Cl :g500 -0.0000 0.0781 0.0091 0.3488 0.1149
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0076 -0.0295 -0.4515 -0.1797 -0.4086 -1.2982 0.2415
2 H :py -0.0028 0.0268 2.3868 -0.2829 5.1966 7.5392 1.7997
3 H :py 0.0030 -0.0164 0.3579 -0.6299 12.0405 3.1300 2.1856
4 H :dyz 0.0037 -0.0050 0.0200 -0.0422 0.1438 0.0838 0.1327
5 H :dyz 0.0021 0.0008 0.3207 -0.3488 1.7246 1.0941 1.3178
6 H :fxxy 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810
7 H :fyyy 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810
8 H :fyzz 0.0019 -0.0052 -0.1589 -0.0670 -0.0960 -0.4693 0.1456
9 Cl :py 0.9595 0.0042 -0.8030 0.1516 -0.1505 -2.0360 -0.3955
10 Cl :py -0.1370 -0.9989 -3.2322 0.5630 -0.6373 -6.2804 -1.2899
11 Cl :py 0.0638 0.0001 3.7435 0.0032 -2.3440 10.3094 -0.1058
12 Cl :py 0.0735 0.0261 -9.5621 1.8073 -12.5549 -29.4943 -7.0315
13 Cl :py 0.0303 0.0075 2.9707 -0.2769 -0.2213 3.7404 0.5797
14 Cl :dyz -0.0130 0.0247 0.0777 0.2013 0.1137 0.0690 0.8165
15 Cl :dyz 0.0517 -0.0457 0.4710 -0.8894 3.0775 2.0311 1.2460
16 Cl :dyz -0.0005 0.0111 0.1585 0.8271 4.9039 1.3732 -0.4957
17 Cl :fxxy -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986
18 Cl :fyyy -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986
19 Cl :fyzz -0.0034 -0.0001 -0.0340 0.0763 -0.2081 -0.1136 -0.2198
20 Cl :fxxy -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444
21 Cl :fyyy -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444
22 Cl :fyzz -0.0010 -0.0046 1.0198 -0.1691 -0.4180 2.9058 0.6277
23 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208
24 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208
25 Cl :g500 -0.0048 0.0056 0.0273 0.0354 -0.0091 0.0408 0.1686
Orbital 8 9 10 11 12
1 H :py -0.0000 -0.8967 0.1257 -0.3460 0.6515
2 H :py 0.0000 8.7048 -0.2842 -2.8361 7.5691
3 H :py 0.0000 11.5113 0.0119 -4.6904 5.3536
4 H :dyz 0.0000 0.1378 0.0332 -0.2249 0.3701
5 H :dyz 0.0000 1.2992 0.0441 -4.2672 1.8520
6 H :fxxy -0.0038 -0.3181 0.0293 -0.0698 0.2027
7 H :fyyy 0.0013 -0.3181 0.0293 -0.0698 0.2027
8 H :fyzz -0.0000 -0.3669 0.0448 -0.3757 0.1633
9 Cl :py 0.0000 0.5934 0.9281 0.5179 0.7712
10 Cl :py 0.0000 2.0161 4.4007 1.7731 2.5229
11 Cl :py -0.0000 -3.7692 -11.3466 3.3537 -7.8852
12 Cl :py -0.0000 -14.7286 30.7728 9.3647 -6.2540
13 Cl :py -0.0000 -0.6265 -2.6805 -0.5213 -0.7276
14 Cl :dyz -0.0000 0.0187 0.0536 0.3813 -0.3686
15 Cl :dyz 0.0000 4.4887 -0.0661 -4.8900 7.0619
16 Cl :dyz 0.0000 4.7372 -0.0483 -0.8829 1.1991
17 Cl :fxxy -0.0622 0.0832 -0.1728 -0.1882 0.1290
18 Cl :fyyy 0.0207 0.0832 -0.1728 -0.1882 0.1290
19 Cl :fyzz -0.0000 -0.4261 -0.1794 0.1874 -0.6864
20 Cl :fxxy 0.6498 0.8650 -4.1756 -0.8298 0.3099
21 Cl :fyyy -0.2166 0.8650 -4.1756 -0.8298 0.3099
22 Cl :fyzz -0.0000 -1.6220 -4.1559 -1.2565 -1.1417
23 Cl :g500 -0.0058 -0.1652 0.0098 0.3064 -0.2015
24 Cl :g500 0.0019 -0.1652 0.0098 0.3064 -0.2015
25 Cl :g500 -0.0000 0.0781 0.0091 0.3488 0.1149
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0034 -0.0213 -0.0058 0.1210 0.0000 0.0529 -0.0688
2 H :dxy -0.1083 -0.6962 0.8238 4.2821 0.0000 0.2515 -0.6561
3 H :fxyz -0.0166 -0.0758 0.0475 0.4813 0.0000 0.0754 0.0776
4 Cl :dxy 0.1559 -0.8094 -0.3960 -0.4174 0.0000 -0.4009 -0.0008
5 Cl :dxy 0.1560 1.8681 0.2723 -2.3750 -0.0000 -2.6668 -0.0243
6 Cl :dxy 0.9753 1.0054 0.3165 -0.3140 0.0000 -0.6182 -0.0015
7 Cl :fxyz -0.0282 -0.0942 0.0395 0.7169 0.0000 0.1887 0.8488
8 Cl :fxyz -0.0605 -0.6670 1.3438 1.7292 0.0000 0.0342 -0.8308
9 Cl :g500 -0.0159 -0.2811 -0.1160 0.0005 -0.2887 0.4562 -0.0238
10 Cl :g500 -0.0159 -0.2811 -0.1160 0.0005 0.2887 0.4562 -0.0238
11 Cl :g500 0.0040 -0.1786 -0.2441 -0.4044 0.0000 0.2512 0.6073
Orbital 8 9 10
1 H :dxy 0.3362 -0.2156 -0.0927
2 H :dxy 4.0382 2.7384 0.3450
3 H :fxyz 0.4747 1.8062 0.1064
4 Cl :dxy -0.1102 0.0657 -7.4861
5 Cl :dxy -2.4265 -5.2676 26.0096
6 Cl :dxy -0.1591 -0.1037 -0.3654
7 Cl :fxyz 1.8268 0.8994 0.0514
8 Cl :fxyz 1.1629 0.7146 0.1221
9 Cl :g500 0.1007 0.3683 -2.6750
10 Cl :g500 0.1007 0.3683 -2.6750
11 Cl :g500 -1.1628 0.2652 -2.7047
Total CPU time used in SIRIUS : 1.77 seconds
Total wall time used in SIRIUS : 0.52 seconds
Date and time (Linux) : Wed Jan 22 18:03:27 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8429
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.6695
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.1808
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0919
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0919
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -458.3297370457758575
Iter. 1: Coupled cluster CC2 energy : -458.3297160578230773
Iter. 2: Coupled cluster CC2 energy : -458.3302197907662503
Iter. 3: Coupled cluster CC2 energy : -458.3302844267536784
Iter. 4: Coupled cluster CC2 energy : -458.3302787754040537
Iter. 5: Coupled cluster CC2 energy : -458.3302785260347605
Iter. 6: Coupled cluster CC2 energy : -458.3302787315822115
Iter. 7: Coupled cluster CC2 energy : -458.3302787183139912
Iter. 8: Coupled cluster CC2 energy : -458.3302787167255588
CC2 energy converged to within 0.10D-07 is -458.330278716726
Final 2-norm of the CC vector function: 4.57612410D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.1010735644
Total MP2 energy: -458.3297370458
Total CC2 energy: -458.3302787167
+--------------------------------------------+
! 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: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5298345181 14.4175306386
2 0.5611895475 15.2707443911
3 0.5716371307 15.5550375928
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.800444198667947
@@ 1 2 -457.769089169246683
@@ 1 3 -457.758641586001602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6720 %
Double Excitation Contribution : 2.3280 %
||T1||/||T2|| : 6.4773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.692598 |
| 3 3 | 1 1 | 110 | | -0.692598 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047526 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197658
Printed all double excitations greater than 0.030516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1031 %
Double Excitation Contribution : 3.8969 %
||T1||/||T2|| : 4.9660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.892914 |
| 2 2 | 1 1 | 87 | | -0.213618 |
| 3 3 | 1 1 | 110 | | -0.213618 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.041654 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.059135 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.040436 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.059135 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.040436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6190 %
Double Excitation Contribution : 3.3810 %
||T1||/||T2|| : 5.3458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.339772 |
| 1 1 | 2 2 | 45 | | -0.277093 |
| 2 2 | 1 1 | 87 | | 0.615811 |
| 3 3 | 1 1 | 110 | | 0.615811 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.045101 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.069961 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.045101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196590
Printed all double excitations greater than 0.036775
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4965013542 13.5104891105
2 0.5179349416 14.0937266905
3 0.5325504519 14.4914349575
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.833777362503213
@@ 1 2 -457.812343775167392
@@ 1 3 -457.797728264839066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4211 %
Double Excitation Contribution (+/-): 0.2360 % / 0.3429 %
||T1||/||T2|| : 13.1049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.661131 |
| 3 3 | 1 1 | 110 | | 0.661131 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015217
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2467 %
Double Excitation Contribution (+/-): 0.1861 % / 0.5673 %
||T1||/||T2|| : 11.4781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.689659 |
| 3 3 | 1 1 | 110 | | 0.689659 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3812 %
Double Excitation Contribution (+/-): 0.1674 % / 0.4514 %
||T1||/||T2|| : 12.6728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.401519 |
| 1 1 | 3 2 | 46 | | 0.270342 |
| 2 2 | 2 1 | 88 | | -0.592967 |
| 3 3 | 2 1 | 111 | | -0.592967 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.004137 |
| 1 1 1 1 | 5 1 2 1 | 48 1 | (+) 1129 | -0.005104 |
| 1 1 1 1 | 5 1 2 1 | 48 1 | (-) 1129 | -0.003624 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | -0.003494 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.003730 |
| 1 1 1 1 | 1 8 2 1 | 44 8 | (-) 954 | 0.003603 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.006763 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.007722 |
| 1 1 1 1 | 5 1 2 2 | 48 44 | (-) 1172 | 0.003919 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005313 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.003516 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.005406 |
| 1 1 1 1 | 14 1 2 2 | 57 44 | (-) 1640 | -0.003199 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.004707 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.006069 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.004568 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.005557 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005779 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.004372 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.004176 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004233 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.004901 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.008160 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.012688 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.003824 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.009025 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.005320 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.007929 |
| 2 1 2 1 | 5 1 1 2 | 91 44 | (-) 4139 | 0.003206 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.008667 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | 0.003266 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.003816 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.004371 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.003196 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.003434 |
| 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | -0.003237 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | -0.003323 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.003990 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.003768 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.005140 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.003236 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.004043 |
| 2 1 2 1 | 5 7 1 2 | 91 50 | (+) 4145 | -0.003301 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.006069 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.004568 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.005557 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005779 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.004372 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.004176 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004233 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.004901 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.008160 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.012688 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.003824 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.009025 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.005320 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.007929 |
| 3 1 3 1 | 5 1 1 2 | 114 44 | (-) 6485 | 0.003206 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.008667 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | 0.003266 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.003816 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.004371 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.003196 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.003434 |
| 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | -0.003237 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | -0.003323 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.003990 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.003768 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.005140 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.003236 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.004043 |
| 3 1 3 1 | 5 7 1 2 | 114 50 | (+) 6491 | -0.003301 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.008775 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.004477 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.005762 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.004033 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.006371 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004228 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.004033 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.006371 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.005453 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003390 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.003488 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.003722 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.005453 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003390 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.003488 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003334 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004228 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003334 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.003722 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.008775 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.004477 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003237 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003313 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.004580 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.004769 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.009482 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.003973 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | -0.003546 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.005627 |
| 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.003562 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.005360 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.004897 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004233 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.009482 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.003973 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.005627 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.005360 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.004897 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | (-) 10050 | -0.004412 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.004412 |
| 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.004786 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.007850 |
| 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | 0.004786 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.007850 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003237 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003313 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.004580 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004233 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.009482 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.003973 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.005627 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.005360 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.004897 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.004769 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.009482 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.003973 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | -0.003546 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.005627 |
| 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.003562 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.005360 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.004897 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.004412 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | (-) 15716 | 0.004412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.003147
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3820521269 10.3961672136
2 0.4635125713 12.6128186639
3 0.5403276772 14.7030640238
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.948226589814794
@@ 2 2 -457.866766145422275
@@ 2 3 -457.789951039517973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0467 %
Double Excitation Contribution : 2.9533 %
||T1||/||T2|| : 5.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.958015 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.077175 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.035971 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197025
Printed all double excitations greater than 0.034371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2341 %
Double Excitation Contribution : 2.7659 %
||T1||/||T2|| : 5.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.910963 |
| 1 2 | 3 1 | 49 | | -0.270778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.047723 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.050281 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.059262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3328 %
Double Excitation Contribution : 2.6672 %
||T1||/||T2|| : 6.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.333899 |
| 1 2 | 3 1 | 49 | | 0.857181 |
| 1 2 | 5 1 | 51 | | -0.257791 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.045442 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.034246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197315
Printed all double excitations greater than 0.032663
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3699363000 10.0664787933
2 0.4380303765 11.9194128716
3 0.5179312796 14.0936270432
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.960342416698325
@@ 2 2 -457.892248340189383
@@ 2 3 -457.812347437138783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1669 %
Double Excitation Contribution (+/-): 0.2264 % / 0.6067 %
||T1||/||T2|| : 10.9103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.937646 |
| 1 2 | 3 1 | 49 | | -0.295622 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.028469 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.020266 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.027205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2822 %
Double Excitation Contribution (+/-): 0.1811 % / 0.5367 %
||T1||/||T2|| : 11.7606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.220040 |
| 1 2 | 2 1 | 48 | | 0.800427 |
| 1 2 | 3 1 | 49 | | -0.427749 |
| 1 2 | 5 1 | 51 | | 0.285745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.017087 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.019380 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.023783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2036 %
Double Excitation Contribution (+/-): 0.2092 % / 0.5872 %
||T1||/||T2|| : 11.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.548256 |
| 1 2 | 3 1 | 49 | | 0.741553 |
| 1 2 | 5 1 | 51 | | -0.230385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.019412 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.021815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.017848
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3820521269 10.3961672136
2 0.4635125713 12.6128186639
3 0.5403276772 14.7030640238
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.948226589814851
@@ 3 2 -457.866766145421707
@@ 3 3 -457.789951039518598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0467 %
Double Excitation Contribution : 2.9533 %
||T1||/||T2|| : 5.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.958015 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057144 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.077175 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.035971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197025
Printed all double excitations greater than 0.034371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2341 %
Double Excitation Contribution : 2.7659 %
||T1||/||T2|| : 5.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.910963 |
| 1 3 | 3 1 | 60 | | -0.270778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.050281 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.047723 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.059262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.033262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3328 %
Double Excitation Contribution : 2.6672 %
||T1||/||T2|| : 6.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.333899 |
| 1 3 | 3 1 | 60 | | 0.857181 |
| 1 3 | 5 1 | 62 | | -0.257791 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.034246 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.045442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197315
Printed all double excitations greater than 0.032663
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3699363000 10.0664787933
2 0.4380303765 11.9194128716
3 0.5179312796 14.0936270432
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.960342416698438
@@ 3 2 -457.892248340189667
@@ 3 3 -457.812347437136793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1669 %
Double Excitation Contribution (+/-): 0.2264 % / 0.6067 %
||T1||/||T2|| : 10.9103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.937646 |
| 1 3 | 3 1 | 60 | | -0.295622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.027205 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.028469 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.020266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2822 %
Double Excitation Contribution (+/-): 0.1811 % / 0.5367 %
||T1||/||T2|| : 11.7606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.220040 |
| 1 3 | 2 1 | 59 | | 0.800427 |
| 1 3 | 3 1 | 60 | | -0.427749 |
| 1 3 | 5 1 | 62 | | 0.285745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.019380 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.023783 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.017087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2036 %
Double Excitation Contribution (+/-): 0.2092 % / 0.5872 %
||T1||/||T2|| : 11.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.548256 |
| 1 3 | 3 1 | 60 | | 0.741553 |
| 1 3 | 5 1 | 62 | | -0.230385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.019412 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.021815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.017848
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5298345749 14.4175321861
2 0.5333375019 14.5128516765
3 0.5975729415 16.2607869043
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.800444141797243
@@ 4 2 -457.796941214871651
@@ 4 3 -457.732705775239253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1803 %
Double Excitation Contribution : 2.8197 %
||T1||/||T2|| : 5.8707
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 | 46 | | 0.690853 |
| 3 2 | 1 1 | 23 | | 0.690852 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044655 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050155 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044655 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.033584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3194 %
Double Excitation Contribution : 2.6806 %
||T1||/||T2|| : 6.0253
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 | 46 | | 0.689059 |
| 3 2 | 1 1 | 23 | | -0.689056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.041937 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.041936 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.041937 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.041937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6787 %
Double Excitation Contribution : 2.3213 %
||T1||/||T2|| : 6.4869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.689935 |
| 3 2 | 2 1 | 24 | | 0.689902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007401 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007400 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009399 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.008890 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009402 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | -0.006659 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.008891 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | 0.006659 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.008655 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.022972 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.011575 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.009541 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.007326 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.007831 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.012287 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.019025 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.008400 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.013026 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.010348 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.022972 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.009541 |
| 1 2 3 1 | 35 2 1 1 | 92 2 | 192 | -0.007326 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.019027 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.013026 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.010348 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.022974 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.019024 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.009541 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.013026 |
| 3 1 1 2 | 2 3 1 1 | 2 49 | 4802 | 0.007326 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.010348 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.007831 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.008655 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.012287 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.022974 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.019026 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.011576 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.008401 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.009541 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.013027 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.007326 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.010349 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.007581 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008902 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.012907 |
| 4 1 2 2 | 3 3 1 1 | 49 49 | 4849 | 0.006639 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.007581 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.008901 |
| 4 1 2 2 | 11 14 1 1 | 57 60 | 5957 | 0.006639 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.007581 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.008901 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.012907 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | 0.007041 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.012907 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | 6749 | 0.006639 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | -0.007043 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.007100 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.007100 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007042 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007042 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.007581 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008900 |
| 1 1 3 2 | 35 14 1 1 | 92 60 | 5992 | -0.006639 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.007100 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.012907 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.007101 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.011887 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.006253 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.007037 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.011182 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.007024 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.012817 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009857 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | -0.006929 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.008702 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.015231 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.007795 |
| 4 1 1 1 | 2 9 2 2 | 13 52 | 13481 | 0.006448 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011439 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009547 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.013028 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.007919 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | -0.006820 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.011884 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.006252 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.011598 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.007425 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.011599 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.007004 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.009556 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | 0.007425 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.013028 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.006922 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.011602 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.007425 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.007037 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.011885 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.009856 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.006205 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.006252 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.021341 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.009703 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.012505 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.013028 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009932 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.009929 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008378 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.013028 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011340 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.009557 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | 0.007426 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011341 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.007038 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.011886 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.009857 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.006205 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.006253 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.012818 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009858 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.013029 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.015232 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011440 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009548 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.013028 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.006923 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.007038 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.011183 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.011600 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.007005 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.021342 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.009703 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.012507 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.013029 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.007025 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | 0.006929 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.008703 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009933 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.007796 |
| 2 2 3 2 | 12 10 1 1 | 57 96 | 16517 | -0.006449 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.009930 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008379 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.013028 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.007920 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | 0.006820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197665
Printed all double excitations greater than 0.006094
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5179352005 14.0937337353
2 0.5345273024 14.5452277958
3 0.5690399216 15.4843639386
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.812343516274723
@@ 4 2 -457.795751414345034
@@ 4 3 -457.761238795084068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2467 %
Double Excitation Contribution (+/-): 0.1861 % / 0.5672 %
||T1||/||T2|| : 11.4782
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 | 46 | | 0.689658 |
| 3 2 | 1 1 | 23 | | 0.689658 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019295 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1335 %
Double Excitation Contribution (+/-): 0.1984 % / 0.6681 %
||T1||/||T2|| : 10.6960
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 | 46 | | -0.696478 |
| 3 2 | 1 1 | 23 | | 0.696480 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024022 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4643 %
Double Excitation Contribution (+/-): 0.1196 % / 0.4160 %
||T1||/||T2|| : 13.6264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.686721 |
| 3 2 | 2 1 | 24 | | 0.686735 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003759 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003759 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004631 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004349 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004631 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.003140 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004349 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.003140 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004490 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.006277 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.002972 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.003847 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004929 |
| 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003377 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.003826 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004194 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.010615 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.004560 |
| 1 2 3 1 | 35 2 1 1 | 92 2 | (-) 192 | 0.003489 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003102 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004035 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.007943 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.005986 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.004409 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004194 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.010615 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004035 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.007942 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.004560 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.005986 |
| 3 1 1 2 | 2 3 1 1 | 2 49 | (-) 4802 | -0.003489 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.004410 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004490 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.006277 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.004929 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.002972 |
| 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003377 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.003847 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.003826 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003102 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | (-) 4653 | -0.003235 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.004453 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004196 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.004094 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.004674 |
| 4 1 2 2 | 11 14 1 1 | 57 60 | (-) 5957 | 0.003185 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.004881 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.004095 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.004723 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.004674 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.006196 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.003361 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006324 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.006195 |
| 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | -0.004069 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.003910 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (-) 6749 | 0.003185 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.003361 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.003568 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (+) 6950 | -0.003025 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | 0.003518 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003104 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003105 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | 0.003518 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004196 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | (-) 6390 | 0.003235 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.004452 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.003792 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.005300 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.003991 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.006135 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004088 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | -0.003492 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.004773 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.003155 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.003235 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.004137 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.005895 |
| 4 1 1 1 | 3 8 2 2 | 14 51 | (+) 13414 | -0.003140 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003140 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003710 |
| 4 1 1 1 | 2 9 2 2 | 13 52 | (-) 13481 | -0.003105 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005562 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.004667 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | 0.003062 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.003815 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.003282 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005580 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003637 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.003267 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.005639 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.003316 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.004628 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.003650 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006383 |
| 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | 0.003392 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | 0.003211 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004067 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (+) 13039 | -0.003449 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005227 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.005823 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.004808 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.003031 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003076 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.010596 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.003418 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.005693 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004352 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.004610 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | 0.003937 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | -0.003361 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004319 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.004628 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.003650 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | -0.003391 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004319 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.003793 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (+) 16075 | -0.003448 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005227 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.005822 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.004808 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.003031 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003076 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005579 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.006135 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.004773 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006383 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004088 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.005894 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | 0.003491 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003637 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005562 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (+) 16558 | 0.003139 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.004667 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | 0.003210 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004068 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.005300 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.003991 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.003267 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005639 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.003316 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.010595 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.003418 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.005693 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004351 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.003155 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.003235 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.004137 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.004610 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003140 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003710 |
| 2 2 3 2 | 12 10 1 1 | 57 96 | (-) 16517 | -0.003105 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | 0.003937 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | -0.003361 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | 0.003061 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.003815 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.003282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.002928
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -458.3302787167255588
Iter. 1: Coupled cluster CCSD energy : -458.3441227009920453
Iter. 2: Coupled cluster CCSD energy : -458.3482146575391312
Iter. 3: Coupled cluster CCSD energy : -458.3482122276339510
Iter. 4: Coupled cluster CCSD energy : -458.3481947673850527
Iter. 5: Coupled cluster CCSD energy : -458.3481939074143838
Iter. 6: Coupled cluster CCSD energy : -458.3481937068757475
Iter. 7: Coupled cluster CCSD energy : -458.3481941035413456
Iter. 8: Coupled cluster CCSD energy : -458.3481940857155337
Iter. 9: Coupled cluster CCSD energy : -458.3481940814820632
CCSD energy converged to within 0.10D-07 is -458.348194081482
Final 2-norm of the CC vector function: 3.22217974D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.1010735644
Total RSTAR energy: -458.3302787167
Total CCSD energy: -458.3481940815
+--------------------------------------------+
! 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: 21356
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 0.5270294782 14.3412016211
2 0.5553151963 15.1108951642
3 0.5692590154 15.4903257837
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.821164603290072
@@ 1 2 -457.792878885181551
@@ 1 3 -457.778935066057329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8021 %
Double Excitation Contribution : 3.1979 %
||T1||/||T2|| : 5.5019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.689084 |
| 3 3 | 1 1 | 110 | | -0.689084 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.053068 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.053068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2898 %
Double Excitation Contribution : 5.7102 %
||T1||/||T2|| : 4.0636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.913289 |
| 1 1 | 3 2 | 46 | | -0.206153 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.052520 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.058623 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.051621 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.058623 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.051621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.194206
Printed all double excitations greater than 0.047792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6995 %
Double Excitation Contribution : 4.3005 %
||T1||/||T2|| : 4.7173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.217964 |
| 1 1 | 2 2 | 45 | | -0.319870 |
| 2 2 | 1 1 | 87 | | 0.627035 |
| 3 3 | 1 1 | 110 | | 0.627035 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.048578 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.070505 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.048578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041475
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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 0.4953727771 13.4797789660
2 0.5160501378 14.0424385720
3 0.5291088116 14.3977831626
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.852821304340011
@@ 1 2 -457.832143943657229
@@ 1 3 -457.819085269835341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2754 %
Double Excitation Contribution (+/-): 0.2743 % / 0.4503 %
||T1||/||T2|| : 11.7052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.657982 |
| 3 3 | 1 1 | 110 | | 0.657982 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.031247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9311
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0570 %
Double Excitation Contribution (+/-): 0.1722 % / 0.7708 %
||T1||/||T2|| : 10.2490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.687635 |
| 3 3 | 1 1 | 110 | | 0.687635 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.039346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1070 %
Double Excitation Contribution (+/-): 0.1788 % / 0.7142 %
||T1||/||T2|| : 10.5345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.446385 |
| 1 1 | 3 2 | 46 | | 0.290664 |
| 2 2 | 2 1 | 88 | | -0.570330 |
| 3 3 | 2 1 | 111 | | -0.570330 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.005128 |
| 1 1 1 1 | 5 1 2 1 | 48 1 | (+) 1129 | -0.005360 |
| 1 1 1 1 | 5 1 2 1 | 48 1 | (-) 1129 | -0.004850 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | -0.004858 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.004035 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.004882 |
| 1 1 1 1 | 1 8 2 1 | 44 8 | (-) 954 | 0.004606 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.007082 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.010242 |
| 1 1 1 1 | 5 1 2 2 | 48 44 | (-) 1172 | 0.005658 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.005527 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.004241 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.007546 |
| 1 1 1 1 | 14 1 2 2 | 57 44 | (-) 1640 | -0.004333 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.005876 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.006114 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.005709 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.007397 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005550 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.006307 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.005506 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.003869 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.006045 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.008683 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.014618 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.004165 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.012740 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.005641 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009641 |
| 2 1 2 1 | 5 1 1 2 | 91 44 | (-) 4139 | 0.005989 |
| 2 1 2 1 | 8 1 1 2 | 94 44 | (-) 4415 | 0.003919 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.010674 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.005461 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.008055 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.003920 |
| 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | -0.004271 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | -0.005003 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004884 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004211 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006141 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.004604 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.006114 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.005709 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.007397 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005550 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.006307 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.005506 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.003869 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.006045 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.008683 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.014618 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.004165 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.012740 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.005641 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009641 |
| 3 1 3 1 | 5 1 1 2 | 114 44 | (-) 6485 | 0.005989 |
| 3 1 3 1 | 8 1 1 2 | 117 44 | (-) 6830 | 0.003919 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.010674 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.005461 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.008055 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.003920 |
| 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | -0.004271 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | -0.005003 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004884 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004211 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006141 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.004604 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.010619 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.005112 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.006103 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.004885 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.006790 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.003856 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.004885 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.006790 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.005806 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.003943 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.005806 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.003856 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.003943 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.010619 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.005112 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005580 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005857 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.011204 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005210 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | -0.005550 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.007608 |
| 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004092 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006693 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.005603 |
| 1 2 2 1 | 1 5 1 2 | 47 28 | (-) 9887 | -0.004336 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.003869 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011204 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005210 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.007608 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.006693 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.005603 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.004813 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | (-) 10050 | -0.007680 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.004085 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004530 |
| 1 1 2 2 | 4 3 1 1 | 50 49 | (-) 10052 | 0.004018 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.007680 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.004530 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.004018 |
| 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.005121 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.007942 |
| 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | 0.005121 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.007942 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005580 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.003869 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011204 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005210 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.007608 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.006693 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.005603 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005857 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.011204 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005210 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | -0.005550 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.007608 |
| 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004092 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006693 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.005603 |
| 1 3 3 1 | 1 5 1 2 | 58 28 | (-) 15509 | -0.004336 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.007680 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.004018 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.004530 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.004813 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | (-) 15716 | 0.007680 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.004085 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004530 |
| 1 1 3 3 | 4 3 1 1 | 61 60 | (-) 15718 | -0.004018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.003780
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.3811456665 10.3715011700
2 0.4610432068 12.5456238363
3 0.5367850605 14.6066645204
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.967048415023783
@@ 2 2 -457.887150874731844
@@ 2 3 -457.811409020947963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3375 %
Double Excitation Contribution : 3.6625 %
||T1||/||T2|| : 5.1287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.951953 |
| 1 2 | 3 1 | 49 | | -0.203434 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.081317 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.041843 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.056537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196303
Printed all double excitations greater than 0.038275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3123 %
Double Excitation Contribution : 3.6877 %
||T1||/||T2|| : 5.1105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.901067 |
| 1 2 | 3 1 | 49 | | -0.277321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.047548 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.053113 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.063663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196278
Printed all double excitations greater than 0.038407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2466 %
Double Excitation Contribution : 3.7534 %
||T1||/||T2|| : 5.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.344205 |
| 1 2 | 3 1 | 49 | | 0.843798 |
| 1 2 | 5 1 | 51 | | -0.260667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.052475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.196211
Printed all double excitations greater than 0.038748
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.3688484747 10.0368775611
2 0.4360302632 11.8649870192
3 0.5156750765 14.0322326329
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.979345606752588
@@ 2 2 -457.912163818278316
@@ 2 3 -457.832519005026256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0085 %
Double Excitation Contribution (+/-): 0.2131 % / 0.7785 %
||T1||/||T2|| : 9.9928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.933308 |
| 1 2 | 3 1 | 49 | | -0.304620 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030422 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.027965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0912 %
Double Excitation Contribution (+/-): 0.1742 % / 0.7346 %
||T1||/||T2|| : 10.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.228896 |
| 1 2 | 2 1 | 48 | | 0.794983 |
| 1 2 | 3 1 | 49 | | -0.427755 |
| 1 2 | 5 1 | 51 | | 0.291145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.019905 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9957 %
Double Excitation Contribution (+/-): 0.2022 % / 0.8021 %
||T1||/||T2|| : 9.9281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.551698 |
| 1 2 | 3 1 | 49 | | 0.735648 |
| 1 2 | 5 1 | 51 | | -0.233677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.020244 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.023315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020043
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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 0.3811456665 10.3715011701
2 0.4610432068 12.5456238365
3 0.5367850605 14.6066645204
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.967048415019462
@@ 3 2 -457.887150874725194
@@ 3 3 -457.811409020944836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3375 %
Double Excitation Contribution : 3.6625 %
||T1||/||T2|| : 5.1287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.951953 |
| 1 3 | 3 1 | 60 | | -0.203434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.056537 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.081317 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.041843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196303
Printed all double excitations greater than 0.038275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3123 %
Double Excitation Contribution : 3.6877 %
||T1||/||T2|| : 5.1105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.901067 |
| 1 3 | 3 1 | 60 | | -0.277321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.053113 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.047548 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.063663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196278
Printed all double excitations greater than 0.038407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2466 %
Double Excitation Contribution : 3.7534 %
||T1||/||T2|| : 5.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.344205 |
| 1 3 | 3 1 | 60 | | 0.843798 |
| 1 3 | 5 1 | 62 | | -0.260667 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.052475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.196211
Printed all double excitations greater than 0.038748
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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 0.3688484747 10.0368775612
2 0.4360302632 11.8649870192
3 0.5156750765 14.0322326330
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.979345606748211
@@ 3 2 -457.912163818277691
@@ 3 3 -457.832519005023983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0085 %
Double Excitation Contribution (+/-): 0.2131 % / 0.7785 %
||T1||/||T2|| : 9.9928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.933308 |
| 1 3 | 3 1 | 60 | | -0.304620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.027965 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0912 %
Double Excitation Contribution (+/-): 0.1742 % / 0.7346 %
||T1||/||T2|| : 10.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.228896 |
| 1 3 | 2 1 | 59 | | 0.794983 |
| 1 3 | 3 1 | 60 | | -0.427755 |
| 1 3 | 5 1 | 62 | | 0.291145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.019905 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9957 %
Double Excitation Contribution (+/-): 0.2022 % / 0.8021 %
||T1||/||T2|| : 9.9281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.551698 |
| 1 3 | 3 1 | 60 | | 0.735648 |
| 1 3 | 5 1 | 62 | | -0.233677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.020244 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.023315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020043
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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 0.5270292852 14.3411963705
2 0.5305621114 14.4373294596
3 0.5914676540 16.0946535805
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.821164796243181
@@ 4 2 -457.817631970115485
@@ 4 3 -457.756726427490264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1899 %
Double Excitation Contribution : 3.8101 %
||T1||/||T2|| : 5.0245
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 | 46 | | 0.686901 |
| 3 2 | 1 1 | 23 | | 0.686901 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.048467 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.057334 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.048467 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.057334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3870 %
Double Excitation Contribution : 3.6130 %
||T1||/||T2|| : 5.1650
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 | 46 | | 0.684700 |
| 3 2 | 1 1 | 23 | | -0.684700 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.045493 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.045493 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.045493 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.045493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196354
Printed all double excitations greater than 0.038016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3445 %
Double Excitation Contribution : 3.6555 %
||T1||/||T2|| : 5.1338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.684319 |
| 3 2 | 2 1 | 24 | | 0.684313 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.008607 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010191 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.008607 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | -0.008121 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010191 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | 0.008121 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.010455 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.027623 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.015087 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008118 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.012791 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.009036 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.010813 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.016484 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.025941 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.013037 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.016947 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.011741 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027623 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.012791 |
| 1 2 3 1 | 35 2 1 1 | 92 2 | 192 | -0.009036 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.025941 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.016948 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.011741 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027623 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.025941 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.012791 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.016948 |
| 3 1 1 2 | 2 3 1 1 | 2 49 | 4802 | 0.009036 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.011741 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.010813 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.010456 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.016484 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.027623 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.025941 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.015087 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.013037 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008118 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.012791 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.016948 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.009036 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.011741 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.010372 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013138 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.015125 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.010372 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.013138 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.010372 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.013138 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.015125 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.015125 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.008479 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.008479 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.010372 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013138 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.008479 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.015125 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.008479 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.017364 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.009434 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014269 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.009468 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.010607 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.013524 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009903 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.009438 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.017254 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.011617 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.009878 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018285 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008465 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.017364 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.009434 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.019707 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.011588 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.019707 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.012149 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.011436 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | 0.011588 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018285 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.019707 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.011588 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010081 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017364 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.013304 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008269 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.009434 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.029074 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.013674 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015381 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018285 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009522 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.007992 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008347 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018285 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.012741 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.011436 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | 0.011588 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.012741 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.017364 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.013304 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008269 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.009434 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.013524 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009903 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018285 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.017254 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.011617 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.009878 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018285 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010081 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014269 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.009468 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.019707 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.012149 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.029074 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.013674 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015381 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018285 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.010607 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.009438 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009522 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.007992 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008347 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018285 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196310
Printed all double excitations greater than 0.007648
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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 0.5160502584 14.0424418528
2 0.5312494650 14.4560333046
3 0.5653354711 15.3835607109
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.832143823090064
@@ 4 2 -457.816944616440594
@@ 4 3 -457.782858610407459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0570 %
Double Excitation Contribution (+/-): 0.1722 % / 0.7708 %
||T1||/||T2|| : 10.2492
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 | 46 | | 0.687634 |
| 3 2 | 1 1 | 23 | | 0.687634 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.021494 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.021494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8795 %
Double Excitation Contribution (+/-): 0.1882 % / 0.9324 %
||T1||/||T2|| : 9.3937
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 | 46 | | -0.695176 |
| 3 2 | 1 1 | 23 | | 0.695176 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.027555 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.027555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2217 %
Double Excitation Contribution (+/-): 0.1241 % / 0.6542 %
||T1||/||T2|| : 11.2909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.685107 |
| 3 2 | 2 1 | 24 | | 0.685107 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003937 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003937 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004755 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005273 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004755 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.003859 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005273 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.003859 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003593 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005145 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.006863 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.003961 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004633 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005205 |
| 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003614 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.003871 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.003973 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.013725 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.006437 |
| 1 2 3 1 | 35 2 1 1 | 92 2 | (-) 192 | 0.004416 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003681 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004454 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.011981 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.008260 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.005367 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.003973 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.013725 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004454 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.011981 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.006437 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.008260 |
| 3 1 1 2 | 2 3 1 1 | 2 49 | (-) 4802 | -0.004416 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.005367 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003593 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005145 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.006863 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005205 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.003961 |
| 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003614 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004633 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.003871 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003681 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.004839 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004363 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.005919 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007035 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.005089 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.005919 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.003737 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.005585 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007035 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.007667 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.003647 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006203 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.007667 |
| 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | -0.004417 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004169 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.003647 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.003683 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | 0.004319 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | 0.004319 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004363 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.004839 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.004093 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006882 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004349 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.004854 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.007095 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004356 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005050 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.004748 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.006490 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003619 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005789 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.005037 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004422 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.003810 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.004655 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.003556 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003712 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.003905 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010080 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.006093 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005660 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.005904 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009240 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004510 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (+) 13039 | -0.003574 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005334 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.008929 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.006708 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004130 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.004838 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014500 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.004585 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007187 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005859 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.004784 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003667 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004614 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005660 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.005904 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004614 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.004093 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.003556 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (+) 16075 | -0.003574 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005334 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008929 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.006708 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004130 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.004838 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.004655 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.007095 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005050 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009240 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004356 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.006490 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003712 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005789 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.005037 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004510 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006882 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004349 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.004854 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.003905 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010080 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.006093 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014500 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.004585 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007187 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005859 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.004748 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.004784 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003619 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003667 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004422 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.003810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.003529
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -458.3481940814820632
Iter. 1: Coupled cluster CC3 energy : -458.3567427220023660
Iter. 2: Coupled cluster CC3 energy : -458.3572241531242639
Iter. 3: Coupled cluster CC3 energy : -458.3573264920649990
Iter. 4: Coupled cluster CC3 energy : -458.3573281037897118
Iter. 5: Coupled cluster CC3 energy : -458.3573261766469500
Iter. 6: Coupled cluster CC3 energy : -458.3573265233706024
Iter. 7: Coupled cluster CC3 energy : -458.3573265864860105
Iter. 8: Coupled cluster CC3 energy : -458.3573265924600264
CC3 energy converged to within 0.10D-07 is -458.357326592460
Final 2-norm of the CC vector function: 5.04934971D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.1010735644
Total RSTAR energy: -458.3481940815
Total CC3 energy: -458.3573265925
+--------------------------------------------+
! 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: 21356
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= 0.569259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5251911541 14.2911782774
2 0.5520659072 15.0224775110
3 0.5660065308 15.4018211763
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.832135438376611
@@ 1 2 -457.805260685226301
@@ 1 3 -457.791320061610350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2632 %
Double Excitation Contribution : 3.7368 %
||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 | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.687299 |
| 3 3 | 1 1 | 110 | | -0.687299 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059096 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7830 %
Double Excitation Contribution : 7.2170 %
||T1||/||T2|| : 3.5855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.911368 |
| 1 1 | 3 2 | 46 | | -0.202943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.060713 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070890 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.059673 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070890 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.059673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.192648
Printed all double excitations greater than 0.053729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7695 %
Double Excitation Contribution : 5.2305 %
||T1||/||T2|| : 4.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.313346 |
| 2 2 | 1 1 | 87 | | 0.630545 |
| 3 3 | 1 1 | 110 | | 0.630545 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.055376 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.085300 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.055376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.194699
Printed all double excitations greater than 0.045740
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= 0.566007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525192 14.291213
2 0.552067 15.022516
3 0.566007 15.401828
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -457.791319815555937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2632 %
Double Excitation Contribution : 3.7368 %
||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 | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.687299 |
| 3 3 | 1 1 | 110 | | -0.687299 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059096 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7830 %
Double Excitation Contribution : 7.2170 %
||T1||/||T2|| : 3.5856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.911365 |
| 1 1 | 3 2 | 46 | | -0.202943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.060713 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070890 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.059673 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070890 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.059673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.192648
Printed all double excitations greater than 0.053729
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7694 %
Double Excitation Contribution : 5.2306 %
||T1||/||T2|| : 4.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.313343 |
| 2 2 | 1 1 | 87 | | 0.630541 |
| 3 3 | 1 1 | 110 | | 0.630541 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.055376 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.085299 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.055376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.194699
Printed all double excitations greater than 0.045741
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= 0.552067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525210 14.291704
2 0.552091 15.023155
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -457.805235799012223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2667 %
Double Excitation Contribution : 3.7333 %
||T1||/||T2|| : 5.0780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.687313 |
| 3 3 | 1 1 | 110 | | -0.687313 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059052 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7927 %
Double Excitation Contribution : 7.2073 %
||T1||/||T2|| : 3.5881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.911422 |
| 1 1 | 3 2 | 46 | | -0.202932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.060666 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070793 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.059626 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070793 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.059626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.192658
Printed all double excitations greater than 0.053693
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525241 14.292537
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -457.832085512281026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2725 %
Double Excitation Contribution : 3.7275 %
||T1||/||T2|| : 5.0821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.687335 |
| 3 3 | 1 1 | 110 | | -0.687335 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058978 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196237
Printed all double excitations greater than 0.038614
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
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= 0.529109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4948008076 13.4642148825
2 0.5146918916 14.0054788117
3 0.5283242389 14.3764338526
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -457.862525784878301
@@ 1 2 -457.842634700875351
@@ 1 3 -457.829002353544752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1487 %
Double Excitation Contribution (+/-): 0.3434 % / 0.5078 %
||T1||/||T2|| : 10.7922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.658619 |
| 3 3 | 1 1 | 110 | | 0.658619 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.036824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8721 %
Double Excitation Contribution (+/-): 0.2069 % / 0.9210 %
||T1||/||T2|| : 9.3628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.687713 |
| 3 3 | 1 1 | 110 | | 0.687713 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.045864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8863 %
Double Excitation Contribution (+/-): 0.2179 % / 0.8958 %
||T1||/||T2|| : 9.4229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.491493 |
| 1 1 | 3 2 | 46 | | 0.303344 |
| 2 2 | 2 1 | 88 | | -0.549308 |
| 3 3 | 2 1 | 111 | | -0.549308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.004512 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.006190 |
| 1 1 1 1 | 5 1 2 1 | 48 1 | (+) 1129 | -0.006448 |
| 1 1 1 1 | 5 1 2 1 | 48 1 | (-) 1129 | -0.005817 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | -0.005491 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.004542 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005975 |
| 1 1 1 1 | 1 8 2 1 | 44 8 | (-) 954 | 0.005343 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.008741 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.013103 |
| 1 1 1 1 | 5 1 2 2 | 48 44 | (-) 1172 | 0.007314 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.006645 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.005032 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.008830 |
| 1 1 1 1 | 14 1 2 2 | 57 44 | (-) 1640 | -0.004859 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.006902 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007096 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.007093 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.008098 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.006085 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.007058 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.005776 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.006240 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.012005 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.019329 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.005136 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.016163 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007104 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.011489 |
| 2 1 2 1 | 5 1 1 2 | 91 44 | (-) 4139 | 0.006754 |
| 2 1 2 1 | 8 1 1 2 | 94 44 | (-) 4415 | 0.004378 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.012467 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.006542 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.008972 |
| 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | -0.004745 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | -0.005209 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004943 |
| 2 1 2 1 | 1 4 1 2 | 87 47 | (+) 3788 | 0.004224 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004367 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006860 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.005198 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007096 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.007093 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.008098 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.006085 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.007058 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.005776 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.006240 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.012005 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.019329 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.005136 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.016163 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007104 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.011489 |
| 3 1 3 1 | 5 1 1 2 | 114 44 | (-) 6485 | 0.006754 |
| 3 1 3 1 | 8 1 1 2 | 117 44 | (-) 6830 | 0.004378 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.012467 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.006542 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.008972 |
| 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | -0.004745 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | -0.005209 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004943 |
| 3 1 3 1 | 1 4 1 2 | 110 47 | (+) 6042 | -0.004224 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004367 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006860 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.005198 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.011132 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.005137 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.006226 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005596 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007476 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005596 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007476 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.006043 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.006043 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.011132 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.005137 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005678 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006278 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.011575 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005198 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | -0.007435 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.007657 |
| 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004342 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006650 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.005725 |
| 1 2 2 1 | 1 5 1 2 | 47 28 | (-) 9887 | -0.005147 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011575 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005198 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (+) 12807 | 0.004224 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.007657 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.006650 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.005725 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.005677 |
| 1 1 2 2 | 3 1 1 1 | 49 47 | (-) 10001 | 0.004685 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | (-) 10050 | -0.010417 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.005362 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.005385 |
| 1 1 2 2 | 4 3 1 1 | 50 49 | (-) 10052 | 0.005047 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.010417 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.005385 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.005047 |
| 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.005107 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.008114 |
| 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | 0.005107 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.008114 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005678 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011575 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005198 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (+) 14933 | 0.004224 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.007657 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.006650 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.005725 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006278 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.011575 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005198 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | -0.007435 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.007657 |
| 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004342 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006650 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.005725 |
| 1 3 3 1 | 1 5 1 2 | 58 28 | (-) 15509 | -0.005147 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.010417 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.005047 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.005385 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.005677 |
| 1 1 3 3 | 3 1 1 1 | 60 58 | (-) 15656 | 0.004685 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | (-) 15716 | 0.010417 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.005362 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.005385 |
| 1 1 3 3 | 4 3 1 1 | 61 60 | (-) 15718 | -0.005047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.004221
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= 0.528324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494801 13.464209
2 0.514692 14.005472
3 0.528324 14.376429
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -457.829002522231633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1487 %
Double Excitation Contribution (+/-): 0.3434 % / 0.5078 %
||T1||/||T2|| : 10.7922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.658620 |
| 3 3 | 1 1 | 110 | | 0.658620 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.036824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8721 %
Double Excitation Contribution (+/-): 0.2069 % / 0.9210 %
||T1||/||T2|| : 9.3628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.687713 |
| 3 3 | 1 1 | 110 | | 0.687713 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.045864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8863 %
Double Excitation Contribution (+/-): 0.2179 % / 0.8958 %
||T1||/||T2|| : 9.4229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.491492 |
| 1 1 | 3 2 | 46 | | 0.303344 |
| 2 2 | 2 1 | 88 | | -0.549308 |
| 3 3 | 2 1 | 111 | | -0.549308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.004512 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | 0.006190 |
| 1 1 1 1 | 5 1 2 1 | 48 1 | (+) 1129 | -0.006448 |
| 1 1 1 1 | 5 1 2 1 | 48 1 | (-) 1129 | -0.005817 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | -0.005491 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (-) 1327 | -0.004542 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | -0.005975 |
| 1 1 1 1 | 1 8 2 1 | 44 8 | (-) 954 | 0.005343 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.008741 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.013103 |
| 1 1 1 1 | 5 1 2 2 | 48 44 | (-) 1172 | 0.007314 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | 0.006645 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | 0.005032 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | 0.008830 |
| 1 1 1 1 | 14 1 2 2 | 57 44 | (-) 1640 | -0.004859 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.006902 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.007096 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.007093 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.008098 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.006085 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.007058 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | 0.005776 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | -0.006240 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.012005 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.019329 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.005136 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.016163 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007104 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.011489 |
| 2 1 2 1 | 5 1 1 2 | 91 44 | (-) 4139 | 0.006754 |
| 2 1 2 1 | 8 1 1 2 | 94 44 | (-) 4415 | 0.004378 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.012467 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.006542 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.008972 |
| 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | -0.004745 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | -0.005209 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004943 |
| 2 1 2 1 | 1 4 1 2 | 87 47 | (+) 3788 | 0.004224 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004367 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006860 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.005198 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.007096 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.007093 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.008098 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.006085 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.007058 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | 0.005776 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | -0.006240 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.012005 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.019329 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.005136 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.016163 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007104 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.011489 |
| 3 1 3 1 | 5 1 1 2 | 114 44 | (-) 6485 | 0.006754 |
| 3 1 3 1 | 8 1 1 2 | 117 44 | (-) 6830 | 0.004378 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.012467 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.006542 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.008972 |
| 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | -0.004745 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | -0.005209 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004943 |
| 3 1 3 1 | 1 4 1 2 | 110 47 | (+) 6042 | -0.004224 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004367 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006860 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.005198 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.011132 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.005137 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.006226 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005596 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007476 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005596 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007476 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.006043 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.006043 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.011132 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.005137 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | -0.005678 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006278 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.011575 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.005198 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | -0.007435 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.007657 |
| 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004342 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006650 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.005725 |
| 1 2 2 1 | 1 5 1 2 | 47 28 | (-) 9887 | -0.005147 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.011575 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.005198 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (+) 12807 | 0.004224 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.007657 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.006650 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.005725 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.005677 |
| 1 1 2 2 | 3 1 1 1 | 49 47 | (-) 10001 | 0.004685 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | (-) 10050 | -0.010417 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | -0.005362 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.005385 |
| 1 1 2 2 | 4 3 1 1 | 50 49 | (-) 10052 | 0.005047 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.010417 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | -0.005385 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.005047 |
| 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.005107 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.008114 |
| 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | 0.005107 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | 0.008114 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | -0.005678 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.011575 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.005198 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (+) 14933 | 0.004224 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.007657 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.006650 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.005725 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006278 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.011575 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.005198 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | -0.007435 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.007657 |
| 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004342 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006650 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.005725 |
| 1 3 3 1 | 1 5 1 2 | 58 28 | (-) 15509 | -0.005147 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.010417 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.005047 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | 0.005385 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.005677 |
| 1 1 3 3 | 3 1 1 1 | 60 58 | (-) 15656 | 0.004685 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | (-) 15716 | 0.010417 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.005362 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.005385 |
| 1 1 3 3 | 4 3 1 1 | 61 60 | (-) 15718 | -0.005047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.004221
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= 0.514692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494797 13.464115
2 0.514704 14.005821
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -457.842622112766492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1487 %
Double Excitation Contribution (+/-): 0.3434 % / 0.5078 %
||T1||/||T2|| : 10.7922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.658620 |
| 3 3 | 1 1 | 110 | | 0.658620 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.036824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8731 %
Double Excitation Contribution (+/-): 0.2067 % / 0.9202 %
||T1||/||T2|| : 9.3669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.687718 |
| 3 3 | 1 1 | 110 | | 0.687718 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.045835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021231
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494821 13.464761
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -457.862505732202578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1503 %
Double Excitation Contribution (+/-): 0.3426 % / 0.5071 %
||T1||/||T2|| : 10.8020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.658628 |
| 3 3 | 1 1 | 110 | | 0.658628 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.036758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018436
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.536785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3789939918 10.3129511233
2 0.4591861444 12.4950905979
3 0.5352097472 14.5637980648
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.978332600690123
@@ 2 2 -457.898140448106233
@@ 2 3 -457.822116845228209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5820 %
Double Excitation Contribution : 4.4180 %
||T1||/||T2|| : 4.6513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.948510 |
| 1 2 | 3 1 | 49 | | -0.201654 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092732 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.044401 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6560 %
Double Excitation Contribution : 4.3440 %
||T1||/||T2|| : 4.6926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.900390 |
| 1 2 | 3 1 | 49 | | -0.272580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.056743 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.060848 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.071868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6397 %
Double Excitation Contribution : 4.3603 %
||T1||/||T2|| : 4.6834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.336074 |
| 1 2 | 3 1 | 49 | | 0.843674 |
| 1 2 | 5 1 | 51 | | -0.260126 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.058675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041762
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= 0.535210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378995 10.312968
2 0.459187 12.495116
3 0.535211 14.563824
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -457.822115884427262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5820 %
Double Excitation Contribution : 4.4180 %
||T1||/||T2|| : 4.6513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.948510 |
| 1 2 | 3 1 | 49 | | -0.201652 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092732 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.044401 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6560 %
Double Excitation Contribution : 4.3440 %
||T1||/||T2|| : 4.6926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.900391 |
| 1 2 | 3 1 | 49 | | -0.272578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.056743 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.060848 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.071868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6397 %
Double Excitation Contribution : 4.3603 %
||T1||/||T2|| : 4.6834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.336069 |
| 1 2 | 3 1 | 49 | | 0.843676 |
| 1 2 | 5 1 | 51 | | -0.260127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.058675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041762
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= 0.459187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379073 10.315114
2 0.459269 12.497355
Converged root to diff. -0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -457.898057237077012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6079 %
Double Excitation Contribution : 4.3921 %
||T1||/||T2|| : 4.6656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.948654 |
| 1 2 | 3 1 | 49 | | -0.201634 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092295 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.044335 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6765 %
Double Excitation Contribution : 4.3235 %
||T1||/||T2|| : 4.7042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.900523 |
| 1 2 | 3 1 | 49 | | -0.272560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.056416 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.060592 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.071582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041586
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379154 10.317304
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -457.978172650358374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6328 %
Double Excitation Contribution : 4.3672 %
||T1||/||T2|| : 4.6795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.948789 |
| 1 2 | 3 1 | 49 | | -0.201628 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.091877 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.044271 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.066996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041796
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.515675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3673774702 9.9968494904
2 0.4350493435 11.8382948358
3 0.5144386638 13.9985881329
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -457.989949122308133
@@ 2 2 -457.922277248978446
@@ 2 3 -457.842887928669029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7929 %
Double Excitation Contribution (+/-): 0.2699 % / 0.9372 %
||T1||/||T2|| : 9.0466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.933812 |
| 1 2 | 3 1 | 49 | | -0.300680 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.034913 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023670 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9219 %
Double Excitation Contribution (+/-): 0.2138 % / 0.8643 %
||T1||/||T2|| : 9.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.220813 |
| 1 2 | 2 1 | 48 | | 0.799904 |
| 1 2 | 3 1 | 49 | | -0.424089 |
| 1 2 | 5 1 | 51 | | 0.287686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023670 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7936 %
Double Excitation Contribution (+/-): 0.2528 % / 0.9536 %
||T1||/||T2|| : 9.0494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.544515 |
| 1 2 | 3 1 | 49 | | 0.739744 |
| 1 2 | 5 1 | 51 | | -0.235321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023914 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021967
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= 0.514439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367377 9.996827
2 0.435049 11.838285
3 0.514438 13.998571
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -457.842888546429265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7929 %
Double Excitation Contribution (+/-): 0.2699 % / 0.9372 %
||T1||/||T2|| : 9.0466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.933814 |
| 1 2 | 3 1 | 49 | | -0.300677 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.034913 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023670 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9219 %
Double Excitation Contribution (+/-): 0.2138 % / 0.8643 %
||T1||/||T2|| : 9.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.220805 |
| 1 2 | 2 1 | 48 | | 0.799907 |
| 1 2 | 3 1 | 49 | | -0.424088 |
| 1 2 | 5 1 | 51 | | 0.287685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023670 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7936 %
Double Excitation Contribution (+/-): 0.2528 % / 0.9536 %
||T1||/||T2|| : 9.0494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.544509 |
| 1 2 | 3 1 | 49 | | 0.739747 |
| 1 2 | 5 1 | 51 | | -0.235323 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023914 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021967
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= 0.435049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367444 9.998673
2 0.435117 11.840136
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -457.922209589948181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8000 %
Double Excitation Contribution (+/-): 0.2679 % / 0.9321 %
||T1||/||T2|| : 9.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.933879 |
| 1 2 | 3 1 | 49 | | -0.300619 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.034749 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023510 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9269 %
Double Excitation Contribution (+/-): 0.2125 % / 0.8605 %
||T1||/||T2|| : 9.6016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.220795 |
| 1 2 | 2 1 | 48 | | 0.799974 |
| 1 2 | 3 1 | 49 | | -0.424068 |
| 1 2 | 5 1 | 51 | | 0.287642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023554 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020718
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367502 10.000239
Converged root to diff. -0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -457.989824561036983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8061 %
Double Excitation Contribution (+/-): 0.2663 % / 0.9276 %
||T1||/||T2|| : 9.0973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.933924 |
| 1 2 | 3 1 | 49 | | -0.300597 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.034602 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023357 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021853
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
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= 0.536785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3789939918 10.3129511232
2 0.4591861443 12.4950905978
3 0.5352097472 14.5637980647
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.978332600693363
@@ 3 2 -457.898140448111519
@@ 3 3 -457.822116845232244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5820 %
Double Excitation Contribution : 4.4180 %
||T1||/||T2|| : 4.6513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.948510 |
| 1 3 | 3 1 | 60 | | -0.201654 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067859 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092732 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.044401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6560 %
Double Excitation Contribution : 4.3440 %
||T1||/||T2|| : 4.6926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.900390 |
| 1 3 | 3 1 | 60 | | -0.272580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.060848 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.056743 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.071868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6397 %
Double Excitation Contribution : 4.3603 %
||T1||/||T2|| : 4.6834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.336074 |
| 1 3 | 3 1 | 60 | | 0.843674 |
| 1 3 | 5 1 | 62 | | -0.260126 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.058675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041762
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= 0.535210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378995 10.312968
2 0.459187 12.495116
3 0.535211 14.563824
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -457.822115884433060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5820 %
Double Excitation Contribution : 4.4180 %
||T1||/||T2|| : 4.6513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.948510 |
| 1 3 | 3 1 | 60 | | -0.201652 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067859 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092732 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.044401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6560 %
Double Excitation Contribution : 4.3440 %
||T1||/||T2|| : 4.6926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.900391 |
| 1 3 | 3 1 | 60 | | -0.272578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.060848 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.056743 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.071868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.195608
Printed all double excitations greater than 0.041685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6397 %
Double Excitation Contribution : 4.3603 %
||T1||/||T2|| : 4.6834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.336069 |
| 1 3 | 3 1 | 60 | | 0.843676 |
| 1 3 | 5 1 | 62 | | -0.260127 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.058675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041762
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= 0.459187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379073 10.315114
2 0.459269 12.497355
Converged root to diff. -0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -457.898057237085595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6079 %
Double Excitation Contribution : 4.3921 %
||T1||/||T2|| : 4.6656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.948654 |
| 1 3 | 3 1 | 60 | | -0.201634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067419 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092295 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.044335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195559
Printed all double excitations greater than 0.041915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6765 %
Double Excitation Contribution : 4.3235 %
||T1||/||T2|| : 4.7042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.900523 |
| 1 3 | 3 1 | 60 | | -0.272560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.060592 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.056416 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.071582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.195629
Printed all double excitations greater than 0.041586
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379154 10.317304
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -457.978172650362978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6328 %
Double Excitation Contribution : 4.3672 %
||T1||/||T2|| : 4.6795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.948789 |
| 1 3 | 3 1 | 60 | | -0.201628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.066996 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.091877 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.044271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195584
Printed all double excitations greater than 0.041796
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
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= 0.515675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3673774701 9.9968494903
2 0.4350493435 11.8382948357
3 0.5144386638 13.9985881328
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -457.989949122312964
@@ 3 2 -457.922277248981970
@@ 3 3 -457.842887928671416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7929 %
Double Excitation Contribution (+/-): 0.2699 % / 0.9372 %
||T1||/||T2|| : 9.0466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.933812 |
| 1 3 | 3 1 | 60 | | -0.300680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033472 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.034913 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9219 %
Double Excitation Contribution (+/-): 0.2138 % / 0.8643 %
||T1||/||T2|| : 9.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.220813 |
| 1 3 | 2 1 | 59 | | 0.799904 |
| 1 3 | 3 1 | 60 | | -0.424089 |
| 1 3 | 5 1 | 62 | | 0.287686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023670 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7936 %
Double Excitation Contribution (+/-): 0.2528 % / 0.9536 %
||T1||/||T2|| : 9.0494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.544515 |
| 1 3 | 3 1 | 60 | | 0.739744 |
| 1 3 | 5 1 | 62 | | -0.235321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023914 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021967
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= 0.514439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367377 9.996827
2 0.435049 11.838285
3 0.514438 13.998571
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -457.842888546431766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7929 %
Double Excitation Contribution (+/-): 0.2699 % / 0.9372 %
||T1||/||T2|| : 9.0466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.933814 |
| 1 3 | 3 1 | 60 | | -0.300677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033472 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.034913 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9219 %
Double Excitation Contribution (+/-): 0.2138 % / 0.8643 %
||T1||/||T2|| : 9.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.220805 |
| 1 3 | 2 1 | 59 | | 0.799907 |
| 1 3 | 3 1 | 60 | | -0.424088 |
| 1 3 | 5 1 | 62 | | 0.287685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023670 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7936 %
Double Excitation Contribution (+/-): 0.2528 % / 0.9536 %
||T1||/||T2|| : 9.0494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.544509 |
| 1 3 | 3 1 | 60 | | 0.739747 |
| 1 3 | 5 1 | 62 | | -0.235323 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023914 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021967
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= 0.435049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367444 9.998673
2 0.435117 11.840136
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -457.922209589951422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8000 %
Double Excitation Contribution (+/-): 0.2679 % / 0.9321 %
||T1||/||T2|| : 9.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.933879 |
| 1 3 | 3 1 | 60 | | -0.300619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033278 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.034749 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9269 %
Double Excitation Contribution (+/-): 0.2125 % / 0.8605 %
||T1||/||T2|| : 9.6016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.220795 |
| 1 3 | 2 1 | 59 | | 0.799974 |
| 1 3 | 3 1 | 60 | | -0.424068 |
| 1 3 | 5 1 | 62 | | 0.287642 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023554 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020718
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367502 10.000239
Converged root to diff. -0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -457.989824561040678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8061 %
Double Excitation Contribution (+/-): 0.2663 % / 0.9276 %
||T1||/||T2|| : 9.0973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.933924 |
| 1 3 | 3 1 | 60 | | -0.300597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033099 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.034602 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021853
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
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= 0.591468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5251663880 14.2905043592
2 0.5287039177 14.3867654371
3 0.5906212425 16.0716215511
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.832160204415914
@@ 4 2 -457.828622674786232
@@ 4 3 -457.766705350002894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5038 %
Double Excitation Contribution : 4.4962 %
||T1||/||T2|| : 4.6088
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 | 46 | | 0.684582 |
| 3 2 | 1 1 | 23 | | 0.684583 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055428 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062423 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055428 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6773 %
Double Excitation Contribution : 4.3227 %
||T1||/||T2|| : 4.7047
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 | 46 | | 0.682485 |
| 3 2 | 1 1 | 23 | | -0.682485 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052604 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052604 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052604 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8929 %
Double Excitation Contribution : 4.1071 %
||T1||/||T2|| : 4.8320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.683088 |
| 3 2 | 2 1 | 24 | | 0.683087 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009007 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010429 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009007 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | -0.008435 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010429 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | 0.008435 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.011218 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.029253 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.015827 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008366 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.013112 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.009443 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012042 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.018288 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.027965 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.013857 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.017621 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.012275 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.029253 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.013112 |
| 1 2 3 1 | 35 2 1 1 | 92 2 | 192 | -0.009443 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.027965 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.017621 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.012275 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.029253 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.027965 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.013112 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.017621 |
| 3 1 1 2 | 2 3 1 1 | 2 49 | 4802 | 0.009443 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.012275 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012042 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.011218 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.018288 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.029253 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.027965 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.015827 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.013857 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008366 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.013112 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.017621 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.009443 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.012275 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.011955 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014544 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.016202 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.011955 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014544 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.011955 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014544 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.016202 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.016202 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.008759 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.008759 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.011955 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014544 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.008759 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.016202 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.008759 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018382 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.009776 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.008487 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.016266 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.010208 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.010864 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015975 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010725 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.010135 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.018648 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.012280 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.010321 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018857 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008776 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018382 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.009776 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.021329 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.012093 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021329 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.012936 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012409 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | 0.012093 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018857 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.021329 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.012093 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.008487 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010100 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018382 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014077 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008569 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.009776 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032245 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.014504 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.016187 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018857 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010276 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008350 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008614 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018857 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013318 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012409 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | 0.012093 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013318 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.008487 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018382 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014077 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008569 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.009776 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015975 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010725 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018857 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.018648 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.012280 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.010321 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018857 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.008487 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010100 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.016266 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.010208 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.021329 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.012936 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032245 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.014504 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.016187 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018857 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.010864 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.010135 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010276 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008351 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008614 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018857 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.008106
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= 0.590621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525167 14.290521
2 0.528704 14.386778
3 0.590622 16.071639
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -457.766704701321316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5038 %
Double Excitation Contribution : 4.4962 %
||T1||/||T2|| : 4.6088
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 | 46 | | 0.684582 |
| 3 2 | 1 1 | 23 | | 0.684583 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055428 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062423 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055428 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6773 %
Double Excitation Contribution : 4.3227 %
||T1||/||T2|| : 4.7047
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 | 46 | | 0.682485 |
| 3 2 | 1 1 | 23 | | -0.682485 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052604 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052604 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052604 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195630
Printed all double excitations greater than 0.041582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8929 %
Double Excitation Contribution : 4.1071 %
||T1||/||T2|| : 4.8320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.683088 |
| 3 2 | 2 1 | 24 | | 0.683087 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009007 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010429 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009007 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | -0.008435 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010429 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | 0.008435 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.011218 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.029253 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.015827 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008366 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.013112 |
| 4 2 2 1 | 11 2 1 1 | 57 2 | 157 | 0.009443 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012042 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.018288 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.027965 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.013857 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | 0.017621 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | 0.012275 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.029253 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.013112 |
| 1 2 3 1 | 35 2 1 1 | 92 2 | 192 | -0.009443 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.027965 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.017621 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.012275 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.029253 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.027965 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.013112 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.017621 |
| 3 1 1 2 | 2 3 1 1 | 2 49 | 4802 | 0.009443 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.012275 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012042 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.011218 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.018288 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.029253 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.027965 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.015827 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.013857 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008366 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.013112 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | 0.017621 |
| 3 1 1 2 | 2 22 1 1 | 2 68 | 6702 | 0.009443 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | 0.012275 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.011955 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014544 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.016202 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.011955 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014544 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.011955 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014544 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.016202 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.016202 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | 0.008759 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | 0.008759 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.011955 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014544 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | 0.008759 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.016202 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | -0.008759 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018382 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.009776 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.008487 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.016266 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.010208 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.010864 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015975 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010725 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.010135 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.018648 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | -0.012280 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | 0.010321 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018857 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008776 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018382 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.009776 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.021329 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.012093 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021329 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.012936 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012409 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | 0.012093 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018857 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.021329 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.012093 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.008487 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010100 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018382 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014077 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008569 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.009776 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032245 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.014504 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.016187 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018857 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010276 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | -0.008351 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | 0.008614 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018857 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013318 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012409 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | 0.012093 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013318 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.008487 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018382 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014077 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008569 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.009776 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015975 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010725 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018857 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.018648 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | 0.012280 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | -0.010321 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018857 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.008487 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010100 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.016266 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.010208 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.021329 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.012936 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032245 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.014504 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.016187 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018857 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.010864 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.010135 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010276 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | 0.008351 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | -0.008614 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018857 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.008106
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= 0.528704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525236 14.292396
2 0.528764 14.388397
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.828562698461212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5217 %
Double Excitation Contribution : 4.4783 %
||T1||/||T2|| : 4.6185
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 | 46 | | 0.684650 |
| 3 2 | 1 1 | 23 | | 0.684650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055235 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062269 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055235 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6948 %
Double Excitation Contribution : 4.3052 %
||T1||/||T2|| : 4.7146
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 | 46 | | 0.682551 |
| 3 2 | 1 1 | 23 | | -0.682551 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052414 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052414 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052414 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195647
Printed all double excitations greater than 0.041498
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.525236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.525238 14.292460
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -457.832088322245966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5217 %
Double Excitation Contribution : 4.4783 %
||T1||/||T2|| : 4.6185
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 | 46 | | 0.684650 |
| 3 2 | 1 1 | 23 | | 0.684650 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055235 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062269 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055235 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195470
Printed all double excitations greater than 0.042324
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
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= 0.565335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5146609641 14.0046372329
2 0.5297237742 14.4145171444
3 0.5651984329 15.3798317125
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -457.842665628324937
@@ 4 2 -457.827602818280354
@@ 4 3 -457.792128159560946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8694 %
Double Excitation Contribution (+/-): 0.2074 % / 0.9232 %
||T1||/||T2|| : 9.3515
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 | 46 | | 0.687707 |
| 3 2 | 1 1 | 23 | | 0.687707 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025059 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6576 %
Double Excitation Contribution (+/-): 0.2305 % / 1.1119 %
||T1||/||T2|| : 8.5728
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 | 46 | | -0.694563 |
| 3 2 | 1 1 | 23 | | 0.694563 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030327 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1188 %
Double Excitation Contribution (+/-): 0.1433 % / 0.7379 %
||T1||/||T2|| : 10.6060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.685775 |
| 3 2 | 2 1 | 24 | | 0.685775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004003 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004003 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004942 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005395 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004942 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.004024 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005395 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.004024 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003774 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005539 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.007280 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004156 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004788 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005722 |
| 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003939 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.004109 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004175 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.014555 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.006627 |
| 1 2 3 1 | 35 2 1 1 | 92 2 | (-) 192 | 0.004607 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003831 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004774 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.012963 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.008591 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.005620 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004175 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.014555 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004774 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.012963 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.006627 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.008591 |
| 3 1 1 2 | 2 3 1 1 | 2 49 | (-) 4802 | -0.004607 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.005620 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003774 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005539 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.007280 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005722 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004156 |
| 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003939 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004788 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.004109 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003831 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005085 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004627 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.006907 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007854 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.006053 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.006907 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.004477 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.006443 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007854 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.008285 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.003817 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006863 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.008285 |
| 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | -0.004655 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004492 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.003817 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.003904 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | 0.004476 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | 0.004476 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004627 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005085 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.004670 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007816 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004879 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005253 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008151 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004775 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005418 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.003769 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005107 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.007027 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003807 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.006133 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.005255 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004580 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.003957 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005585 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004025 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003994 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004271 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010975 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.006518 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.006115 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.006193 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009560 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.005110 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (+) 13039 | -0.003764 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005683 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009528 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007101 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004288 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005039 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016197 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.004955 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007615 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006097 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005142 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004841 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.006115 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.006193 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004841 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.004670 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004025 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (+) 16075 | -0.003764 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005683 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009528 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007101 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004288 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005039 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005585 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008151 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005418 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009560 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004775 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.007027 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003994 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.006133 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.005255 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.005110 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007816 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004879 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005253 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004271 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010975 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.006518 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016197 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.004955 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007615 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006097 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.003769 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005107 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005142 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003807 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004580 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.003957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.003755
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= 0.565198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514661 14.004636
2 0.529724 14.414516
3 0.565198 15.379832
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 -457.792128141799992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8694 %
Double Excitation Contribution (+/-): 0.2074 % / 0.9232 %
||T1||/||T2|| : 9.3515
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 | 46 | | 0.687707 |
| 3 2 | 1 1 | 23 | | 0.687707 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025059 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6576 %
Double Excitation Contribution (+/-): 0.2305 % / 1.1119 %
||T1||/||T2|| : 8.5728
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 | 46 | | -0.694563 |
| 3 2 | 1 1 | 23 | | 0.694563 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030327 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1188 %
Double Excitation Contribution (+/-): 0.1433 % / 0.7379 %
||T1||/||T2|| : 10.6060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.685775 |
| 3 2 | 2 1 | 24 | | 0.685775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004003 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004003 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004942 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005395 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004942 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.004024 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005395 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.004024 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003774 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005539 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.007280 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004156 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004788 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005722 |
| 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003939 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | 0.004109 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004175 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.014555 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.006627 |
| 1 2 3 1 | 35 2 1 1 | 92 2 | (-) 192 | 0.004607 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003831 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004774 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.012963 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.008591 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.005620 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004175 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.014555 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004774 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.012963 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.006627 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.008591 |
| 3 1 1 2 | 2 3 1 1 | 2 49 | (-) 4802 | -0.004607 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.005620 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003774 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005539 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.007280 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005722 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004156 |
| 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003939 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004788 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | 0.004109 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003831 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005085 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004627 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.006907 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007854 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.006053 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.006907 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.004477 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.006443 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007854 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.008285 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.003817 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006863 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.008285 |
| 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | -0.004655 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | -0.004492 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.003817 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.003904 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | 0.004476 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | 0.004476 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004627 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005085 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.004670 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007816 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004879 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005253 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008151 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.004775 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005418 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.003769 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005107 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.007027 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003807 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.006133 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.005255 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004580 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | 0.003957 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005585 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004025 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003994 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004271 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010975 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.006518 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.006115 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | -0.006193 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009560 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.005110 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (+) 13039 | -0.003764 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005683 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009528 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007101 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004288 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.005039 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016197 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | -0.004955 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007615 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006097 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | -0.005142 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004841 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.006115 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | 0.006193 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004841 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.004670 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004025 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (+) 16075 | -0.003764 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005683 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009528 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007101 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004288 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.005039 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005585 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008151 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005418 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009560 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.004775 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.007027 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003994 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.006133 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.005255 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.005110 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007816 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004879 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005253 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004271 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010975 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.006518 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016197 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | -0.004955 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007615 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006097 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.003769 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005107 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | -0.005142 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003807 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004580 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | 0.003957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.003755
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= 0.529724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514692 14.005478
2 0.529759 14.415485
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -457.827567263727019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8719 %
Double Excitation Contribution (+/-): 0.2069 % / 0.9212 %
||T1||/||T2|| : 9.3619
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 | 46 | | 0.687718 |
| 3 2 | 1 1 | 23 | | 0.687718 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025011 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6606 %
Double Excitation Contribution (+/-): 0.2299 % / 1.1094 %
||T1||/||T2|| : 8.5827
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 | 46 | | -0.694576 |
| 3 2 | 1 1 | 23 | | 0.694576 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030281 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023146
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514687 14.005348
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -457.842639498051824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8719 %
Double Excitation Contribution (+/-): 0.2069 % / 0.9212 %
||T1||/||T2|| : 9.3619
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 | 46 | | 0.687718 |
| 3 2 | 1 1 | 23 | | 0.687718 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025011 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021242
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -458.1010735644
Total MP2 energy: -458.3297370458
Total CC2 energy: -458.3302787167
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5298345 | 14.41753 | 116285.234 | 97.67 |
| ^1A1 | 2 | 0.5611895 | 15.27074 | 123166.868 | 96.10 |
| ^1A1 | 3 | 0.5716371 | 15.55504 | 125459.847 | 96.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4965014 | 13.51049 | 108969.451 | 99.42 |
| ^3A1 | 2 | 0.5179349 | 14.09373 | 113673.579 | 99.25 |
| ^3A1 | 3 | 0.5325505 | 14.49143 | 116881.313 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3820521 | 10.39617 | 83850.749 | 97.05 |
| ^1B1 | 2 | 0.4635126 | 12.61282 | 101729.250 | 97.23 |
| ^1B1 | 3 | 0.5403277 | 14.70306 | 118588.217 | 97.33 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3699363 | 10.06648 | 81191.632 | 99.17 |
| ^3B1 | 2 | 0.4380304 | 11.91941 | 96136.555 | 99.28 |
| ^3B1 | 3 | 0.5179313 | 14.09363 | 113672.776 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3820521 | 10.39617 | 83850.749 | 97.05 |
| ^1B2 | 2 | 0.4635126 | 12.61282 | 101729.250 | 97.23 |
| ^1B2 | 3 | 0.5403277 | 14.70306 | 118588.217 | 97.33 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3699363 | 10.06648 | 81191.632 | 99.17 |
| ^3B2 | 2 | 0.4380304 | 11.91941 | 96136.555 | 99.28 |
| ^3B2 | 3 | 0.5179313 | 14.09363 | 113672.776 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5298346 | 14.41753 | 116285.247 | 97.18 |
| ^1A2 | 2 | 0.5333375 | 14.51285 | 117054.051 | 97.32 |
| ^1A2 | 3 | 0.5975729 | 16.26079 | 131152.100 | 97.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5179352 | 14.09373 | 113673.636 | 99.25 |
| ^3A2 | 2 | 0.5345273 | 14.54523 | 117315.182 | 99.13 |
| ^3A2 | 3 | 0.5690399 | 15.48436 | 124889.826 | 99.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.8004441987
2 ^1A1 -457.7690891692
3 ^1A1 -457.7586415860
1 ^3A1 -457.8337773625
2 ^3A1 -457.8123437752
3 ^3A1 -457.7977282648
1 ^1B1 -457.9482265898
2 ^1B1 -457.8667661454
3 ^1B1 -457.7899510395
1 ^3B1 -457.9603424167
2 ^3B1 -457.8922483402
3 ^3B1 -457.8123474371
1 ^1B2 -457.9482265898
2 ^1B2 -457.8667661454
3 ^1B2 -457.7899510395
1 ^3B2 -457.9603424167
2 ^3B2 -457.8922483402
3 ^3B2 -457.8123474371
1 ^1A2 -457.8004441418
2 ^1A2 -457.7969412149
3 ^1A2 -457.7327057752
1 ^3A2 -457.8123435163
2 ^3A2 -457.7957514143
3 ^3A2 -457.7612387951
Total SCF energy: -458.1010735644
Total RSTAR energy: -458.3302787167
Total CCSD energy: -458.3481940815
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5270295 | 14.34120 | 115669.599 | 96.80 |
| ^1A1 | 2 | 0.5553152 | 15.11090 | 121877.597 | 94.29 |
| ^1A1 | 3 | 0.5692590 | 15.49033 | 124937.911 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4953728 | 13.47978 | 108721.757 | 99.28 |
| ^3A1 | 2 | 0.5160501 | 14.04244 | 113259.913 | 99.06 |
| ^3A1 | 3 | 0.5291088 | 14.39778 | 116125.960 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3811457 | 10.37150 | 83651.804 | 96.34 |
| ^1B1 | 2 | 0.4610432 | 12.54562 | 101187.287 | 96.31 |
| ^1B1 | 3 | 0.5367851 | 14.60666 | 117810.702 | 96.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3688485 | 10.03688 | 80952.882 | 99.01 |
| ^3B1 | 2 | 0.4360303 | 11.86499 | 95697.580 | 99.09 |
| ^3B1 | 3 | 0.5156751 | 14.03223 | 113177.596 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3811457 | 10.37150 | 83651.804 | 96.34 |
| ^1B2 | 2 | 0.4610432 | 12.54562 | 101187.287 | 96.31 |
| ^1B2 | 3 | 0.5367851 | 14.60666 | 117810.702 | 96.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3688485 | 10.03688 | 80952.882 | 99.01 |
| ^3B2 | 2 | 0.4360303 | 11.86499 | 95697.580 | 99.09 |
| ^3B2 | 3 | 0.5156751 | 14.03223 | 113177.596 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5270293 | 14.34120 | 115669.557 | 96.19 |
| ^1A2 | 2 | 0.5305621 | 14.43733 | 116444.923 | 96.39 |
| ^1A2 | 3 | 0.5914677 | 16.09465 | 129812.144 | 96.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5160503 | 14.04244 | 113259.939 | 99.06 |
| ^3A2 | 2 | 0.5312495 | 14.45603 | 116595.779 | 98.88 |
| ^3A2 | 3 | 0.5653355 | 15.38356 | 124076.793 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.8211646033
2 ^1A1 -457.7928788852
3 ^1A1 -457.7789350661
1 ^3A1 -457.8528213043
2 ^3A1 -457.8321439437
3 ^3A1 -457.8190852698
1 ^1B1 -457.9670484150
2 ^1B1 -457.8871508747
3 ^1B1 -457.8114090209
1 ^3B1 -457.9793456068
2 ^3B1 -457.9121638183
3 ^3B1 -457.8325190050
1 ^1B2 -457.9670484150
2 ^1B2 -457.8871508747
3 ^1B2 -457.8114090209
1 ^3B2 -457.9793456067
2 ^3B2 -457.9121638183
3 ^3B2 -457.8325190050
1 ^1A2 -457.8211647962
2 ^1A2 -457.8176319701
3 ^1A2 -457.7567264275
1 ^3A2 -457.8321438231
2 ^3A2 -457.8169446164
3 ^3A2 -457.7828586104
Total SCF energy: -458.1010735644
Total RSTAR energy: -458.3481940815
Total CC3 energy: -458.3573265925
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5252411 | 14.29254 | 115277.091 | 96.27 |
| ^1A1 | 2 | 0.5520908 | 15.02315 | 121169.922 | 92.79 |
| ^1A1 | 3 | 0.5660068 | 15.40183 | 124224.128 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4948209 | 13.46476 | 108600.625 | 99.15 |
| ^3A1 | 2 | 0.5147045 | 14.00582 | 112964.575 | 98.87 |
| ^3A1 | 3 | 0.5283241 | 14.37643 | 115953.729 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3791539 | 10.31730 | 83214.671 | 95.63 |
| ^1B1 | 2 | 0.4592694 | 12.49735 | 100797.972 | 95.68 |
| ^1B1 | 3 | 0.5352107 | 14.56382 | 117465.172 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3675020 | 10.00024 | 80657.372 | 98.81 |
| ^3B1 | 2 | 0.4351170 | 11.84014 | 95497.143 | 98.93 |
| ^3B1 | 3 | 0.5144380 | 13.99857 | 112906.099 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3791539 | 10.31730 | 83214.671 | 95.63 |
| ^1B2 | 2 | 0.4592694 | 12.49735 | 100797.972 | 95.68 |
| ^1B2 | 3 | 0.5352107 | 14.56382 | 117465.172 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3675020 | 10.00024 | 80657.372 | 98.81 |
| ^3B2 | 2 | 0.4351170 | 11.84014 | 95497.143 | 98.93 |
| ^3B2 | 3 | 0.5144380 | 13.99857 | 112906.099 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5252383 | 14.29246 | 115276.475 | 95.52 |
| ^1A2 | 2 | 0.5287639 | 14.38840 | 116050.260 | 95.69 |
| ^1A2 | 3 | 0.5906219 | 16.07164 | 129626.521 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5146871 | 14.00535 | 112960.759 | 98.87 |
| ^3A2 | 2 | 0.5297593 | 14.41548 | 116268.732 | 98.66 |
| ^3A2 | 3 | 0.5651985 | 15.37983 | 124046.720 | 99.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -457.8320855123
2 ^1A1 -457.8052357990
3 ^1A1 -457.7913198156
1 ^3A1 -457.8625057322
2 ^3A1 -457.8426221128
3 ^3A1 -457.8290025222
1 ^1B1 -457.9781726504
2 ^1B1 -457.8980572371
3 ^1B1 -457.8221158844
1 ^3B1 -457.9898245610
2 ^3B1 -457.9222095899
3 ^3B1 -457.8428885464
1 ^1B2 -457.9781726504
2 ^1B2 -457.8980572371
3 ^1B2 -457.8221158844
1 ^3B2 -457.9898245610
2 ^3B2 -457.9222095900
3 ^3B2 -457.8428885464
1 ^1A2 -457.8320883222
2 ^1A2 -457.8285626985
3 ^1A2 -457.7667047013
1 ^3A2 -457.8426394981
2 ^3A2 -457.8275672637
3 ^3A2 -457.7921281418
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9888.960 2494.305
Date and time (Linux) : Wed Jan 22 18:45:01 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 44 minutes 54 seconds
Total wall time used in DALTON: 41 minutes 36 seconds
Date and time (Linux) : Wed Jan 22 18:45:01 2020
Host name : nazare095.cluster
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