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BSE-PES/Data/diatomics/HCl/QZ-FC/hcl_hcl-22.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 18:34:47 2020
Host name : nazare074.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 2.200
*******************************************************************
*********** 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 0.06162923 Isotope 1
1 : 0.00000000 0.00000000 -2.13837077 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 -2.1383707690
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0616292310
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.327679 0.000000 1.000000 0.000000
IC 1.327679 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 380648.49 MHz ( 12.697067 cm-1)
@ Nuclear repulsion energy : 7.727272727273 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 -1.09067384 -2.77221621 -9.24711792
Time used in DERHAM is 0.12 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 1.88 seconds
Total CPU time used in HERMIT: 2.20 seconds
Total wall time used in HERMIT: 0.56 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
-104.884403 -10.690540 -8.073244 -2.519022 -0.694003
-0.274069 -0.222224 -0.100529 -0.018114
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 18:34:48 2020
Host name : nazare074.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 0.83 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -459.987993062 1.69D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.003305
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.095365601 3.33D-01 -1.07D-01 5 2 2 0
Virial theorem: -V/T = 1.998596
@ MULPOP H 0.16; Cl -0.16;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.102546454 9.21D-02 -7.18D-03 5 2 2 0
Virial theorem: -V/T = 1.999826
@ MULPOP H 0.17; Cl -0.17;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.103326277 2.46D-02 -7.80D-04 5 2 2 0
Virial theorem: -V/T = 1.999503
@ MULPOP H 0.18; Cl -0.18;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.103421584 4.83D-03 -9.53D-05 5 2 2 0
Virial theorem: -V/T = 1.999536
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 6 -460.103425544 9.59D-04 -3.96D-06 5 2 2 0
Virial theorem: -V/T = 1.999539
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 7 -460.103425696 2.65D-04 -1.52D-07 5 2 2 0
Virial theorem: -V/T = 1.999540
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 8 -460.103425708 7.08D-05 -1.19D-08 5 2 2 0
Virial theorem: -V/T = 1.999540
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 9 -460.103425708 8.11D-06 -6.32D-10 5 2 2 0
Virial theorem: -V/T = 1.999540
@ MULPOP H 0.19; Cl -0.19;
-----------------------------------------------------------------------------
@ 10 -460.103425708 7.73D-07 -6.37D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.103425708476 7.73D-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 -104.84185336 -10.57064334 -8.03833351 -1.14065281 -0.64867817
0.11324028 0.24611266 0.26742872 0.43007775 0.51451849
0.71827893 0.93912460 1.06391385 1.09857124 1.47245884
1.51273597 1.56236000 1.59859794 2.18052790 2.27387825
2.40205837 2.43482807 2.68924271 3.17040746 3.93600532
2 B1 -8.03581126 -0.47969655 0.29865883 0.44023264 0.82330344
1.14001384 1.39253818 1.55444356 1.78026073 2.12352799
2.31420787 3.09981815 3.89338481 3.94754991 4.29384073
4.37492083 4.62842258 5.13792112 6.16701665 6.21606301
8.48343295 8.62082454
3 B2 -8.03581126 -0.47969655 0.29865883 0.44023264 0.82330344
1.14001384 1.39253818 1.55444356 1.78026073 2.12352799
2.31420787 3.09981815 3.89338481 3.94754991 4.29384073
4.37492083 4.62842258 5.13792112 6.16701665 6.21606301
8.48343295 8.62082454
4 A2 0.51451849 1.47245884 1.51273597 2.40205837 3.93600532
4.00810886 4.14147221 4.34556260 7.05384556 8.24710198
8.70954609
E(LUMO) : 0.11324028 au (symmetry 1)
- E(HOMO) : -0.47969655 au (symmetry 3)
------------------------------------------
gap : 0.59293684 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.385 0.373
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.103425708476
@ Nuclear repulsion: 7.727272727273
@ Electronic energy: -467.830698435749
@ Final gradient norm: 0.000000773415
Date and time (Linux) : Wed Jan 22 18:34:48 2020
Host name : nazare074.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 -0.0000 0.0015 0.0038 -0.4944 0.7131 0.2781 -0.1216
2 H :s -0.0002 -0.0004 -0.0016 0.0276 -0.0332 0.1606 0.3582
3 H :s -0.0002 -0.0003 -0.0045 0.1737 -0.1532 0.0196 -1.6850
4 H :s 0.0000 -0.0007 -0.0011 0.1366 -0.1697 2.7935 0.5304
5 H :pz 0.0002 0.0001 0.0006 -0.0067 0.0043 0.0505 -0.0243
6 H :pz -0.0007 0.0001 -0.0020 -0.0103 0.0165 -0.1820 0.1999
7 H :pz -0.0001 0.0002 -0.0012 -0.0099 0.0024 0.4599 0.0273
10 H :dzz 0.0000 0.0001 0.0001 -0.0023 0.0023 0.0048 0.0106
11 H :dxx -0.0000 -0.0000 0.0000 -0.0016 -0.0013 0.0515 0.1048
12 H :dyy -0.0000 -0.0000 0.0000 -0.0016 -0.0013 0.0515 0.1048
13 H :dzz -0.0001 0.0001 -0.0004 -0.0035 0.0014 0.0921 0.1780
14 H :fxxz 0.0001 -0.0000 0.0001 -0.0002 -0.0006 0.0213 -0.0058
15 H :fyyz 0.0001 -0.0000 0.0001 -0.0002 -0.0006 0.0213 -0.0058
16 H :fzzz 0.0001 0.0001 0.0001 -0.0007 0.0003 0.0269 -0.0031
17 Cl :s -1.0002 0.0002 0.0000 0.0001 -0.0003 -0.0006 -0.0040
18 Cl :s -0.0022 1.0044 -0.0018 0.0072 -0.0103 -0.0191 -0.0657
19 Cl :s -0.0058 0.0142 0.0073 -0.9024 -0.3439 -0.2899 -0.0025
20 Cl :s -0.0012 -0.0094 0.0007 -0.0249 0.0301 0.3214 1.3638
21 Cl :s 0.0037 0.0164 0.0010 0.0497 -0.0151 0.4211 -0.8978
22 Cl :s 0.0014 -0.0011 -0.0017 0.0552 -0.2024 -3.9481 -2.8563
23 Cl :pz 0.0031 0.0042 -0.9889 -0.0105 0.0157 -0.1560 0.3695
24 Cl :pz 0.0103 0.0244 0.0353 0.1229 -0.7661 -0.2860 1.3696
25 Cl :pz -0.0061 -0.0161 -0.0224 0.0080 -0.0143 0.7066 -2.3418
26 Cl :pz -0.0061 -0.0137 -0.0261 -0.0307 0.0420 -0.7116 5.3094
27 Cl :pz -0.0023 -0.0057 -0.0075 -0.0251 0.0738 1.4009 -2.1634
28 Cl :dxx 0.0006 -0.0030 -0.0009 0.0047 -0.0136 -0.0013 0.0686
29 Cl :dyy 0.0006 -0.0030 -0.0009 0.0047 -0.0136 -0.0013 0.0686
30 Cl :dzz 0.0006 -0.0008 0.0007 -0.0132 0.0314 0.0267 -0.0201
31 Cl :dxx -0.0000 0.0021 0.0002 -0.0091 0.0193 0.0648 0.1553
32 Cl :dyy -0.0000 0.0021 0.0002 -0.0091 0.0193 0.0648 0.1553
33 Cl :dzz -0.0000 -0.0042 -0.0035 0.0058 -0.0237 -0.0360 0.1847
34 Cl :dxx 0.0000 -0.0014 -0.0001 -0.0052 0.0071 0.3548 0.5974
35 Cl :dyy 0.0000 -0.0014 -0.0001 -0.0052 0.0071 0.3548 0.5974
36 Cl :dzz 0.0001 -0.0013 0.0006 -0.0103 0.0407 0.1343 0.5727
37 Cl :fxxz 0.0003 0.0009 0.0015 -0.0012 0.0024 0.0031 -0.0317
38 Cl :fyyz 0.0003 0.0009 0.0015 -0.0012 0.0024 0.0031 -0.0317
40 Cl :fxxz 0.0001 0.0003 0.0010 0.0001 0.0020 0.1320 -0.6610
41 Cl :fyyz 0.0001 0.0003 0.0010 0.0001 0.0020 0.1320 -0.6610
42 Cl :fzzz 0.0001 0.0003 0.0009 0.0029 -0.0053 0.1763 -0.6291
43 Cl :g500 0.0000 -0.0006 -0.0001 0.0007 -0.0024 -0.0006 0.0169
44 Cl :g500 0.0000 -0.0012 -0.0002 0.0015 -0.0048 -0.0012 0.0338
45 Cl :g500 0.0001 -0.0006 0.0002 -0.0013 0.0025 0.0109 0.0172
46 Cl :g500 0.0000 -0.0006 -0.0001 0.0007 -0.0024 -0.0006 0.0169
47 Cl :g500 0.0001 -0.0006 0.0002 -0.0013 0.0025 0.0109 0.0172
Orbital 8 9 10 11 12 13 14
1 H :s 0.1870 0.2673 0.0000 -0.6286 0.2949 -1.9444 0.3651
2 H :s -0.1887 -0.1734 -0.0000 -0.3528 0.4668 -2.1705 0.8090
3 H :s -0.1976 -1.3297 -0.0000 3.0267 6.1575 0.9689 13.1448
4 H :s 1.0449 -4.0513 -0.0000 -0.3040 -0.6485 -0.0616 2.9288
5 H :pz -0.0529 -0.1297 0.0000 -0.5193 -0.1124 0.5574 0.0400
6 H :pz 0.1339 0.4570 -0.0000 1.7599 0.6166 -2.6527 0.2268
7 H :pz -0.6010 -1.3461 -0.0000 -1.3210 2.6681 -0.7494 7.2610
8 H :dxx -0.0031 -0.0048 -0.0006 -0.0080 0.0034 -0.0169 0.0086
9 H :dyy -0.0031 -0.0048 0.0006 -0.0080 0.0034 -0.0169 0.0086
10 H :dzz -0.0040 0.0009 -0.0000 -0.0188 0.0039 -0.0469 -0.0091
11 H :dxx -0.0529 -0.0385 -0.0000 -0.1241 0.0422 -0.5170 -0.0160
12 H :dyy -0.0529 -0.0385 0.0000 -0.1241 0.0422 -0.5170 -0.0160
13 H :dzz -0.0994 -0.0838 -0.0000 -0.2825 0.2685 -0.8447 0.5719
14 H :fxxz -0.0203 -0.0486 0.0000 -0.1870 -0.0381 0.1955 0.0260
15 H :fyyz -0.0203 -0.0486 -0.0000 -0.1870 -0.0381 0.1955 0.0260
16 H :fzzz -0.0231 -0.0564 0.0000 -0.2080 -0.0258 0.1803 0.0613
17 Cl :s -0.0121 0.0074 0.0000 -0.0042 0.0268 0.0015 -0.0168
18 Cl :s -0.2079 0.1254 0.0000 -0.0780 0.5091 0.0419 -0.3354
19 Cl :s -0.3985 0.0489 0.0000 -0.2850 1.8996 0.2239 -1.3220
20 Cl :s 4.0280 -3.2720 -0.0000 2.0548 -9.5354 -1.1285 9.1246
21 Cl :s -0.5979 0.2637 0.0000 -0.9895 6.7572 2.9871 -15.6552
22 Cl :s -12.6470 14.7514 0.0000 -4.7469 14.3648 1.2782 -17.0278
23 Cl :pz 0.0566 0.6010 -0.0000 -0.1480 -0.1520 -0.8987 -0.2487
24 Cl :pz 0.5296 2.5841 -0.0000 -0.4009 -0.1016 -2.9788 -0.3575
25 Cl :pz -0.3508 -2.9787 0.0000 1.3364 1.7586 6.0375 1.8165
26 Cl :pz 0.2216 4.5983 -0.0000 -3.6496 -0.8663 -15.9090 4.1437
27 Cl :pz 0.4177 -3.9049 0.0000 1.4214 0.7086 1.5404 3.1559
28 Cl :dxx 0.0894 -0.0924 -0.0681 0.0989 -0.2717 0.0199 0.1700
29 Cl :dyy 0.0894 -0.0924 0.0681 0.0989 -0.2717 0.0199 0.1700
30 Cl :dzz 0.1699 -0.0626 0.0000 -0.0906 -0.2228 -0.0864 0.1892
31 Cl :dxx 0.5590 -0.4586 -0.0525 0.2387 -1.2494 -0.2680 1.3154
32 Cl :dyy 0.5590 -0.4586 0.0525 0.2387 -1.2494 -0.2680 1.3154
33 Cl :dzz 0.5303 -0.3735 -0.0000 0.5637 -1.4905 0.2591 0.8532
34 Cl :dxx 1.9912 -2.0220 -0.4872 1.1490 -3.4165 -0.5330 2.9379
35 Cl :dyy 1.9912 -2.0220 0.4872 1.1490 -3.4165 -0.5330 2.9379
36 Cl :dzz 2.3562 -1.1783 0.0000 0.1364 -5.1887 1.3150 -0.5939
37 Cl :fxxz -0.0025 -0.0225 -0.0005 0.0266 0.0287 0.0617 0.0152
38 Cl :fyyz -0.0025 -0.0225 0.0005 0.0266 0.0287 0.0617 0.0152
39 Cl :fzzz -0.0105 -0.0173 -0.0000 -0.0194 0.0355 0.0202 0.0565
40 Cl :fxxz -0.0762 -0.6643 0.0079 0.3984 0.4644 1.8219 0.2967
41 Cl :fyyz -0.0762 -0.6643 -0.0079 0.3984 0.4644 1.8219 0.2967
42 Cl :fzzz -0.1335 -0.7666 0.0000 0.4437 0.7314 1.4834 0.7943
43 Cl :g500 0.0271 -0.0209 0.0084 0.0173 -0.0763 0.0097 0.0490
44 Cl :g500 0.0541 -0.0419 -0.0000 0.0346 -0.1526 0.0194 0.0980
45 Cl :g500 0.0643 -0.0552 0.0066 0.0116 -0.1266 -0.0367 0.1239
46 Cl :g500 0.0271 -0.0209 -0.0084 0.0173 -0.0763 0.0097 0.0490
47 Cl :g500 0.0643 -0.0552 -0.0066 0.0116 -0.1266 -0.0367 0.1239
48 Cl :g500 0.0447 -0.0274 0.0000 -0.0001 -0.0742 0.0056 0.0277
Orbital 15
11 H :dxx 0.0274
12 H :dyy -0.0274
28 Cl :dxx 0.4582
29 Cl :dyy -0.4582
31 Cl :dxx -0.8006
32 Cl :dyy 0.8006
34 Cl :dxx -0.5160
35 Cl :dyy 0.5160
40 Cl :fxxz -0.0429
41 Cl :fyyz 0.0429
43 Cl :g500 0.1489
45 Cl :g500 0.1489
46 Cl :g500 -0.1489
47 Cl :g500 -0.1489
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0074 0.0457 -0.4113 -0.6912 -0.0219 -0.7791
2 H :px 0.0001 0.0048 -0.1701 1.4641 2.5379 0.0659 2.9487
3 H :px -0.0000 -0.0257 0.0432 -0.8835 -2.4943 -0.4734 -0.2887
4 H :dxz -0.0000 -0.0012 -0.0019 -0.0026 0.0190 -0.0036 -0.0164
5 H :dxz 0.0001 -0.0036 -0.0249 -0.0125 -0.1733 -0.1384 0.0955
6 H :fxxx -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973
7 H :fxyy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973
8 H :fxzz 0.0000 -0.0020 0.0098 -0.1576 -0.2690 -0.0342 -0.3033
9 Cl :px -0.9982 0.0080 1.2060 0.1185 0.0710 3.2800 -0.0138
10 Cl :px 0.0086 -0.9456 4.6380 0.4812 0.3648 10.5330 -0.0908
11 Cl :px -0.0027 -0.0246 -5.2907 -0.4730 -0.0079 -15.9459 -0.1046
12 Cl :px -0.0039 0.0244 8.4913 0.7414 -0.0916 26.6353 0.3176
13 Cl :px -0.0016 -0.0300 -3.2782 0.0409 0.5327 -4.8077 0.0586
14 Cl :dxz 0.0027 0.0076 -0.0113 0.1526 -0.0906 -0.0245 -0.7323
15 Cl :dxz -0.0074 -0.0056 0.0213 -0.0284 -0.0918 0.0189 1.2699
16 Cl :dxz 0.0001 0.0090 0.0173 0.5196 -1.5039 -0.2679 1.0679
17 Cl :fxxx 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017
18 Cl :fxyy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017
19 Cl :fxzz -0.0002 -0.0013 -0.0103 -0.0087 -0.0077 -0.0565 -0.0052
20 Cl :fxxx 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792
21 Cl :fxyy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792
22 Cl :fxzz 0.0001 -0.0074 -1.1288 -0.0820 0.1729 -3.5803 0.0281
23 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411
24 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411
25 Cl :g500 0.0008 0.0014 -0.0101 0.0079 -0.0003 -0.0258 -0.2315
Orbital 8 9 10 11 12
1 H :px -0.0000 -0.2783 -2.2335 -0.4733 0.7087
2 H :px 0.0000 1.0116 8.5848 1.8302 -3.0223
3 H :px -0.0000 -2.1417 -1.5383 -0.4943 -1.9530
4 H :dxz -0.0000 0.0265 0.0334 0.0002 0.1714
5 H :dxz 0.0000 -0.5597 -0.1474 -0.0521 -2.4198
6 H :fxxx -0.0001 -0.1084 -0.8417 -0.1737 0.2520
7 H :fxyy 0.0002 -0.1084 -0.8417 -0.1737 0.2520
8 H :fxzz -0.0000 -0.1616 -0.8328 -0.1872 0.1881
9 Cl :px 0.0000 0.2229 -0.1950 0.9947 -0.5512
10 Cl :px 0.0000 0.6593 -0.9016 4.6046 -1.7774
11 Cl :px -0.0000 -0.9897 1.8373 -11.4065 2.3027
12 Cl :px -0.0000 2.0480 -4.7325 30.8920 -1.4813
13 Cl :px -0.0000 0.0913 0.7294 -2.6443 0.7361
14 Cl :dxz -0.0000 0.3627 0.3721 0.1101 -0.5334
15 Cl :dxz 0.0000 -0.5727 -0.5562 -0.1996 0.6120
16 Cl :dxz -0.0000 -1.6449 -0.1208 -0.1400 -1.4196
17 Cl :fxxx 0.0217 0.0097 0.0152 -0.1867 0.0215
18 Cl :fxyy -0.0650 0.0097 0.0152 -0.1867 0.0215
19 Cl :fxzz 0.0000 -0.0319 0.0835 -0.1610 -0.0429
20 Cl :fxxx -0.2167 -0.3911 0.7541 -4.1904 0.2789
21 Cl :fxyy 0.6502 -0.3911 0.7541 -4.1904 0.2789
22 Cl :fxzz -0.0000 0.8349 0.1369 -4.2422 1.5485
23 Cl :g500 0.0010 0.1253 0.1071 0.0357 -0.1420
24 Cl :g500 -0.0030 0.1253 0.1071 0.0357 -0.1420
25 Cl :g500 -0.0000 0.0507 0.0966 0.0250 -0.2443
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0074 0.0457 -0.4113 -0.6912 -0.0219 -0.7791
2 H :py 0.0001 0.0048 -0.1701 1.4641 2.5379 0.0659 2.9487
3 H :py -0.0000 -0.0257 0.0432 -0.8835 -2.4943 -0.4734 -0.2887
4 H :dyz -0.0000 -0.0012 -0.0019 -0.0026 0.0190 -0.0036 -0.0164
5 H :dyz 0.0001 -0.0036 -0.0249 -0.0125 -0.1733 -0.1384 0.0955
6 H :fxxy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973
7 H :fyyy -0.0000 -0.0015 0.0182 -0.1523 -0.2580 -0.0040 -0.2973
8 H :fyzz 0.0000 -0.0020 0.0098 -0.1576 -0.2690 -0.0342 -0.3033
9 Cl :py -0.9982 0.0080 1.2060 0.1185 0.0710 3.2800 -0.0138
10 Cl :py 0.0086 -0.9456 4.6380 0.4812 0.3648 10.5330 -0.0908
11 Cl :py -0.0027 -0.0246 -5.2907 -0.4730 -0.0079 -15.9459 -0.1046
12 Cl :py -0.0039 0.0244 8.4913 0.7414 -0.0916 26.6353 0.3176
13 Cl :py -0.0016 -0.0300 -3.2782 0.0409 0.5327 -4.8077 0.0586
14 Cl :dyz 0.0027 0.0076 -0.0113 0.1526 -0.0906 -0.0245 -0.7323
15 Cl :dyz -0.0074 -0.0056 0.0213 -0.0284 -0.0918 0.0189 1.2699
16 Cl :dyz 0.0001 0.0090 0.0173 0.5196 -1.5039 -0.2679 1.0679
17 Cl :fxxy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017
18 Cl :fyyy 0.0001 0.0007 -0.0183 0.0019 0.0093 -0.0698 -0.0017
19 Cl :fyzz -0.0002 -0.0013 -0.0103 -0.0087 -0.0077 -0.0565 -0.0052
20 Cl :fxxy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792
21 Cl :fyyy 0.0000 -0.0031 -1.1401 -0.0951 0.0406 -3.6370 -0.0792
22 Cl :fyzz 0.0001 -0.0074 -1.1288 -0.0820 0.1729 -3.5803 0.0281
23 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411
24 Cl :g500 0.0007 0.0011 -0.0039 0.0048 0.0219 -0.0013 -0.2411
25 Cl :g500 0.0008 0.0014 -0.0101 0.0079 -0.0003 -0.0258 -0.2315
Orbital 8 9 10 11 12
1 H :py -0.0000 -0.2783 -2.2335 -0.4733 0.7087
2 H :py 0.0000 1.0116 8.5848 1.8302 -3.0223
3 H :py -0.0000 -2.1417 -1.5383 -0.4943 -1.9530
4 H :dyz -0.0000 0.0265 0.0334 0.0002 0.1714
5 H :dyz 0.0000 -0.5597 -0.1474 -0.0521 -2.4198
6 H :fxxy 0.0002 -0.1084 -0.8417 -0.1737 0.2520
7 H :fyyy -0.0001 -0.1084 -0.8417 -0.1737 0.2520
8 H :fyzz -0.0000 -0.1616 -0.8328 -0.1872 0.1881
9 Cl :py 0.0000 0.2229 -0.1950 0.9947 -0.5512
10 Cl :py 0.0000 0.6593 -0.9016 4.6046 -1.7774
11 Cl :py -0.0000 -0.9897 1.8373 -11.4065 2.3027
12 Cl :py -0.0000 2.0480 -4.7325 30.8920 -1.4813
13 Cl :py -0.0000 0.0913 0.7294 -2.6443 0.7361
14 Cl :dyz -0.0000 0.3627 0.3721 0.1101 -0.5334
15 Cl :dyz 0.0000 -0.5727 -0.5562 -0.1996 0.6120
16 Cl :dyz -0.0000 -1.6449 -0.1208 -0.1400 -1.4196
17 Cl :fxxy -0.0650 0.0097 0.0152 -0.1867 0.0215
18 Cl :fyyy 0.0217 0.0097 0.0152 -0.1867 0.0215
19 Cl :fyzz 0.0000 -0.0319 0.0835 -0.1610 -0.0429
20 Cl :fxxy 0.6502 -0.3911 0.7541 -4.1904 0.2789
21 Cl :fyyy -0.2167 -0.3911 0.7541 -4.1904 0.2789
22 Cl :fyzz -0.0000 0.8349 0.1369 -4.2422 1.5485
23 Cl :g500 -0.0030 0.1253 0.1071 0.0357 -0.1420
24 Cl :g500 0.0010 0.1253 0.1071 0.0357 -0.1420
25 Cl :g500 -0.0000 0.0507 0.0966 0.0250 -0.2443
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0011 0.0073 0.0283 -0.1463 0.0000 0.0041 -0.0660
2 H :dxy 0.0000 -0.0548 -0.1633 1.2574 -0.0000 0.0010 0.3439
3 H :fxyz -0.0000 0.0012 0.0239 0.0046 -0.0000 0.0033 -0.1268
4 Cl :dxy 0.1361 -0.9163 0.1066 -0.0653 0.0000 -0.3775 0.0508
5 Cl :dxy 0.1049 1.6013 -0.1680 0.1167 -0.0000 -2.4794 0.0935
6 Cl :dxy 0.9743 1.0319 -0.0559 -0.2989 0.0000 -0.6123 -0.0494
7 Cl :fxyz 0.0010 -0.0029 -0.0959 -0.0467 0.0000 0.0127 0.7791
8 Cl :fxyz -0.0158 0.0859 0.9743 0.7205 -0.0000 -0.0036 -0.2926
9 Cl :g500 -0.0168 -0.2978 0.0319 -0.0200 -0.2887 0.4386 0.0620
10 Cl :g500 -0.0168 -0.2978 0.0319 -0.0200 0.2887 0.4386 0.0620
11 Cl :g500 -0.0132 -0.2978 0.0296 0.0023 0.0000 0.3697 -0.5059
Orbital 8 9 10
1 H :dxy 0.0165 0.1416 1.2477
2 H :dxy -0.4857 0.4085 -0.8215
3 H :fxyz -0.0442 1.1709 -0.2315
4 Cl :dxy 0.0040 -0.0916 0.2638
5 Cl :dxy -0.2106 0.4645 -0.8910
6 Cl :dxy 0.0822 -0.0162 0.1529
7 Cl :fxyz 0.9750 0.3057 0.0417
8 Cl :fxyz -0.7752 0.2540 -0.2541
9 Cl :g500 -0.0483 -0.0176 0.0835
10 Cl :g500 -0.0483 -0.0176 0.0835
11 Cl :g500 0.5297 -0.4954 0.1643
Total CPU time used in SIRIUS : 1.45 seconds
Total wall time used in SIRIUS : 0.39 seconds
Date and time (Linux) : Wed Jan 22 18:34:48 2020
Host name : nazare074.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8419
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5706
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0383
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0358
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0358
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 : -460.3268477768502294
Iter. 1: Coupled cluster CC2 energy : -460.3268208133316648
Iter. 2: Coupled cluster CC2 energy : -460.3273799448895147
Iter. 3: Coupled cluster CC2 energy : -460.3274429812487938
Iter. 4: Coupled cluster CC2 energy : -460.3274364540790202
Iter. 5: Coupled cluster CC2 energy : -460.3274360455881720
Iter. 6: Coupled cluster CC2 energy : -460.3274362361307226
Iter. 7: Coupled cluster CC2 energy : -460.3274361987009229
Iter. 8: Coupled cluster CC2 energy : -460.3274361962415355
CC2 energy converged to within 0.10D-07 is -460.327436196242
Final 2-norm of the CC vector function: 8.50126775D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1034257085
Total MP2 energy: -460.3268477769
Total CC2 energy: -460.3274361962
+--------------------------------------------+
! 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. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4958816637 13.4936264728
2 0.5167965406 14.0627492252
3 0.5611928492 15.2708342351
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.831554532572397
@@ 1 2 -459.810639655619354
@@ 1 3 -459.766243347053603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7507 %
Double Excitation Contribution : 3.2493 %
||T1||/||T2|| : 5.4567
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 | | 0.905237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.040015 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.038836 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.043333 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | -0.038836 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.043333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9099
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.036052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5340 %
Double Excitation Contribution : 2.4660 %
||T1||/||T2|| : 6.2891
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 | | 0.692922 |
| 3 3 | 1 1 | 110 | | -0.692922 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047851 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197519
Printed all double excitations greater than 0.031407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4607 %
Double Excitation Contribution : 2.5393 %
||T1||/||T2|| : 6.1953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.690695 |
| 3 3 | 2 1 | 111 | | 0.690695 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.010639 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.009512 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.012541 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.006800 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.009417 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.011690 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.008773 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.012037 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.012264 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.008064 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.012258 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.013148 |
| 2 1 2 1 | 7 4 1 2 | 93 47 | 4325 | -0.006699 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.007188 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009198 |
| 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | 0.006635 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.010639 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.009512 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.012541 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.006800 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.009417 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.011690 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.008773 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.012037 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.012264 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.008064 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.012258 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.013148 |
| 3 1 3 1 | 7 4 1 2 | 116 47 | 6717 | 0.006699 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.007188 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009198 |
| 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | -0.006635 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.025001 |
| 2 2 2 2 | 3 1 1 1 | 89 87 | 4003 | 0.007710 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.013998 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.010766 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.023097 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.015270 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.009628 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.018097 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.007001 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.010186 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.018288 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.018288 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | 6304 | -0.006393 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009519 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | 6194 | 0.006393 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009519 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.025001 |
| 3 3 3 3 | 3 1 1 1 | 112 110 | 6326 | -0.007710 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.013998 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.010766 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.023097 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.015270 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.009628 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.018097 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.007001 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.010186 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008302 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.025451 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.010174 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.007442 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.007269 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.010150 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.008646 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.009306 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.016132 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.008610 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.009549 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.008016 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.008856 |
| 1 2 2 1 | 8 2 1 2 | 54 25 | 10234 | 0.006486 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.027485 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.012491 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.011115 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.016137 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.007447 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.006948 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.008544 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.013280 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.017817 |
| 4 1 3 2 | 1 8 1 1 | 90 54 | 12837 | 0.006843 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.018315 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008302 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.025451 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.010174 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.007442 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.027485 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.012491 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.011115 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.016137 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.007269 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.010150 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.008646 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.009306 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.016132 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.008610 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.009549 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.008016 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.008856 |
| 1 3 3 1 | 8 2 1 2 | 65 25 | 15933 | -0.006486 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.018315 |
| 1 4 3 2 | 8 1 1 1 | 65 47 | 15955 | -0.006843 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.007447 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.006948 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.008544 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.013280 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.017817 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.014534 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.007907 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.006662 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.009212 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.014534 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.007907 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.006662 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.009212 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.012502 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.008821 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.008821 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.012502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197444
Printed all double excitations greater than 0.006374
--------------------------
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. 44
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4376838970 11.9099846840
2 0.4834139944 13.1543639330
3 0.5039299695 13.7126320139
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.889752299235283
@@ 1 2 -459.844022201882694
@@ 1 3 -459.823506226782797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2449 %
Double Excitation Contribution (+/-): 0.2169 % / 0.5382 %
||T1||/||T2|| : 11.4645
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 | | 0.790666 |
| 1 1 | 2 2 | 45 | | -0.301520 |
| 1 1 | 3 2 | 46 | | 0.342941 |
| 1 1 | 4 2 | 47 | | 0.339073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005330 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.010540 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.005602 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.010428 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.015017 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011185 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.008538 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.006199 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.003703 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.004550 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007016 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.004738 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.005111 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.005073 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.003936 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004277 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.003808 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.006341 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.005355 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.004962 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.006682 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008117 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007819 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.005105 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.007806 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.003665 |
| 1 1 1 1 | 4 2 2 2 | 47 45 | (-) 1126 | -0.003510 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.004102 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.005222 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.007589 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.004501 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009553 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.016041 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.004276 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004430 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.006713 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (+) 3830 | 0.003550 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.006038 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004371 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.006124 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.006319 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.014061 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.016155 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.006906 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | (+) 3960 | -0.003683 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007289 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.007884 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | -0.004926 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004140 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (+) 3787 | -0.003650 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005063 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.003594 |
| 2 1 2 1 | 1 5 1 2 | 87 48 | (+) 3789 | -0.003517 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005163 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.008257 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006304 |
| 2 1 2 1 | 2 8 1 2 | 88 51 | (+) 3879 | 0.003518 |
| 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | -0.003646 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009553 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.016041 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.004276 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004430 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.006713 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (+) 6107 | 0.003550 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.006038 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004371 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.006124 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.006319 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.014061 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.016155 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.006906 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | (+) 6260 | -0.003683 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007289 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.007884 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | -0.004926 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004140 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (+) 6041 | -0.003650 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005063 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.003594 |
| 3 1 3 1 | 1 5 1 2 | 110 48 | (+) 6043 | 0.003517 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005163 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.008257 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006304 |
| 3 1 3 1 | 2 8 1 2 | 111 51 | (+) 6156 | 0.003518 |
| 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | -0.003646 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004290 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.005707 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.003522 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.003874 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.004621 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.003756 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.003953 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.005704 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (+) 12807 | -0.003517 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.004621 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005163 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.005704 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.006808 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.006808 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004290 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (+) 14933 | -0.003517 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.004621 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005163 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.005704 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.005707 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.003522 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.003874 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.004621 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.003756 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.003953 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.005704 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.006808 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.006808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199243
Printed all double excitations greater than 0.003476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3707 %
Double Excitation Contribution (+/-): 0.2539 % / 0.3753 %
||T1||/||T2|| : 12.5662
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 | | 0.680028 |
| 3 3 | 1 1 | 110 | | 0.680028 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.029304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2027 %
Double Excitation Contribution (+/-): 0.2036 % / 0.5936 %
||T1||/||T2|| : 11.1548
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 | | -0.691599 |
| 3 3 | 1 1 | 110 | | 0.691599 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.036045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017858
*******************************************************************************
--------------------------
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 0.3312645316 9.0141664459
2 0.4318722278 11.7518411203
3 0.4809118715 13.0862777056
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.996171664591600
@@ 2 2 -459.895563968440740
@@ 2 3 -459.846524324774691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7924 %
Double Excitation Contribution : 3.2076 %
||T1||/||T2|| : 5.4932
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 | | 0.921740 |
| 1 2 | 4 1 | 50 | | 0.238520 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.059785 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.047897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196766
Printed all double excitations greater than 0.035820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9935 %
Double Excitation Contribution : 3.0065 %
||T1||/||T2|| : 5.6799
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 | | -0.260058 |
| 1 2 | 2 1 | 48 | | -0.556868 |
| 1 2 | 3 1 | 49 | | 0.740403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.048581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.034679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8524 %
Double Excitation Contribution : 3.1476 %
||T1||/||T2|| : 5.5471
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 | | 0.776091 |
| 1 2 | 3 1 | 49 | | 0.592234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.046149 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.048752 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.037755 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.055465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.035483
*******************************************************************************
--------------------------
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 0.3110628971 8.4644520068
2 0.4053156042 11.0291986327
3 0.4724354437 12.8556223722
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.016373299127565
@@ 2 2 -459.922120592021372
@@ 2 3 -459.855000752567776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1063 %
Double Excitation Contribution (+/-): 0.2307 % / 0.6630 %
||T1||/||T2|| : 10.5305
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 | | 0.880545 |
| 1 2 | 2 1 | 48 | | -0.263966 |
| 1 2 | 3 1 | 49 | | 0.224598 |
| 1 2 | 4 1 | 50 | | 0.293784 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.026666 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.021471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1886 %
Double Excitation Contribution (+/-): 0.2171 % / 0.5943 %
||T1||/||T2|| : 11.0565
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 | | -0.367159 |
| 1 2 | 2 1 | 48 | | -0.478016 |
| 1 2 | 3 1 | 49 | | 0.762695 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004386 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.004525 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.003910 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.009028 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.010555 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.008372 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004827 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.007423 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.004570 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.004924 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006454 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.009925 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.004557 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006123 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (+) 6317 | -0.003773 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005275 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.009870 |
| 2 1 1 1 | 16 21 2 2 | 39 64 | (-) 6339 | 0.004381 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.007957 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.004560 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.004522 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.013360 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.006362 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.006927 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.003947 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.004014 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006962 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.014954 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.008634 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.006260 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006277 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.006711 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004291 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.007610 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006594 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.012250 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.004299 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.005729 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.006694 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004274 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004848 |
| 2 1 1 1 | 19 26 1 2 | 19 69 | (-) 6819 | 0.004423 |
| 2 1 1 1 | 20 26 1 2 | 20 69 | (-) 6820 | 0.003649 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005390 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (-) 6842 | 0.003723 |
| 2 1 1 1 | 20 26 2 2 | 43 69 | (+) 6843 | -0.003927 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.004912 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004630 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.004719 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.005093 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.005944 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.004684 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.005663 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.006643 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.004257 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005246 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (+) 3170 | 0.003665 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.006299 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005650 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.009771 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.005141 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.005397 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004093 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.004383 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.005058 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.015730 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006791 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.007456 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.012393 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.015605 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006259 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.007131 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.006707 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.006920 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.003751 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.004998 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.010059 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.007701 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005060 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.014200 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.003613 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.011492 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005159 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.004815 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.004823 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.005779 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.004914 |
| 1 1 2 1 | 2 22 1 2 | 48 65 | (+) 6448 | -0.003819 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005562 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.008137 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.003947 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.004719 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004394 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.005573 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004111 |
| 1 1 2 1 | 19 26 1 2 | 65 69 | (+) 6865 | -0.004045 |
| 1 1 2 1 | 21 26 1 2 | 67 69 | (+) 6867 | 0.003641 |
| 1 1 2 1 | 28 27 1 2 | 74 70 | (+) 6974 | 0.003621 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.005590 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.004031 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.006006 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.010846 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.005225 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.004795 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.004244 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.006694 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.005318 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.003984 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.006711 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004291 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.007610 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006594 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.012250 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.004031 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.006006 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.005729 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006050 |
| 4 3 1 1 | 5 11 2 2 | 16 34 | (-) 15460 | 0.003831 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.006648 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.004485 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.003910 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.003947 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.003636 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.004299 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.004560 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.005525 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.003755 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.003947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.003603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0467 %
Double Excitation Contribution (+/-): 0.2558 % / 0.6975 %
||T1||/||T2|| : 10.1931
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 | | 0.810567 |
| 1 2 | 3 1 | 49 | | 0.553490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.021249 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.023567 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.028413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019527
*******************************************************************************
--------------------------
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 0.3312645316 9.0141664459
2 0.4318722278 11.7518411203
3 0.4809118715 13.0862777056
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.996171664591600
@@ 3 2 -459.895563968440683
@@ 3 3 -459.846524324774634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7924 %
Double Excitation Contribution : 3.2076 %
||T1||/||T2|| : 5.4932
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 | | 0.921740 |
| 1 3 | 4 1 | 61 | | 0.238520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.047897 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.059785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196766
Printed all double excitations greater than 0.035820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9935 %
Double Excitation Contribution : 3.0065 %
||T1||/||T2|| : 5.6799
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 | | -0.260058 |
| 1 3 | 2 1 | 59 | | -0.556868 |
| 1 3 | 3 1 | 60 | | 0.740403 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.048581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.034679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8524 %
Double Excitation Contribution : 3.1476 %
||T1||/||T2|| : 5.5471
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 | | 0.776091 |
| 1 3 | 3 1 | 60 | | 0.592234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.037755 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.046149 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.055465 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.048752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.035483
*******************************************************************************
--------------------------
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 0.3110628971 8.4644520068
2 0.4053156042 11.0291986327
3 0.4724354437 12.8556223722
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.016373299127565
@@ 3 2 -459.922120592021372
@@ 3 3 -459.855000752567776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1063 %
Double Excitation Contribution (+/-): 0.2307 % / 0.6630 %
||T1||/||T2|| : 10.5305
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 | | 0.880545 |
| 1 3 | 2 1 | 59 | | -0.263966 |
| 1 3 | 3 1 | 60 | | 0.224598 |
| 1 3 | 4 1 | 61 | | 0.293784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.021471 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.026666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1886 %
Double Excitation Contribution (+/-): 0.2171 % / 0.5943 %
||T1||/||T2|| : 11.0565
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 | | -0.367159 |
| 1 3 | 2 1 | 59 | | -0.478016 |
| 1 3 | 3 1 | 60 | | 0.762695 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004386 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.003910 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.005729 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.004031 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.006006 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004093 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.004383 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.005058 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.015605 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.007131 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.006920 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.015730 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006791 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.007456 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.010059 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.007701 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005060 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.009925 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006123 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005275 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.014200 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.003613 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.011492 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005159 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.004815 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.004823 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.005779 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.004914 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.004244 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.006927 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.003947 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.004014 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004394 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.005573 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004111 |
| 3 1 1 1 | 17 41 1 2 | 17 84 | (+) 8317 | -0.004045 |
| 3 1 1 1 | 19 41 1 2 | 19 84 | (+) 8319 | 0.003641 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.006643 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.004525 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.007423 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.006711 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004291 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.007610 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006594 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.012250 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.004299 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.004257 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005246 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (+) 3170 | 0.003665 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.006299 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005650 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.009771 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.005141 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.005397 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.006711 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004291 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.007610 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006594 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.012250 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.005318 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.003984 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.009028 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.010555 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.008372 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004827 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.004570 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.004924 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.003751 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.004998 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.010846 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.005225 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.004795 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.009870 |
| 1 1 3 1 | 34 35 1 2 | 91 78 | (-) 7791 | 0.004381 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.007957 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.004560 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.004522 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.014954 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.008137 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.003947 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.013360 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.006362 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.008634 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.006260 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006277 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.005729 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.004719 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004274 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004848 |
| 1 1 3 1 | 14 40 1 2 | 71 83 | (-) 8271 | 0.003723 |
| 1 1 3 1 | 37 40 1 2 | 94 83 | (-) 8294 | 0.004423 |
| 1 1 3 1 | 38 40 1 2 | 95 83 | (-) 8295 | 0.003649 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.004912 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004630 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.004719 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.005093 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.005944 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.004684 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.005590 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.004031 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.006006 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.004299 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.003947 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.004560 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.006694 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.006707 |
| 4 1 1 2 | 9 26 2 1 | 20 72 | (+) 18048 | 0.003773 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005562 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.003947 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.005525 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006050 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006259 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.004557 |
| 3 1 2 2 | 6 23 1 1 | 28 69 | (+) 17852 | 0.003927 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.005663 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.003755 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.003636 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.012393 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006454 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006962 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (-) 17749 | 0.003831 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.006694 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.006648 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005390 |
| 2 1 3 2 | 20 21 1 1 | 65 67 | (+) 17753 | -0.003621 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.004485 |
| 2 1 3 2 | 12 24 1 1 | 57 70 | (+) 17949 | 0.003819 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.003910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.003603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0467 %
Double Excitation Contribution (+/-): 0.2558 % / 0.6975 %
||T1||/||T2|| : 10.1931
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 | | 0.810567 |
| 1 3 | 3 1 | 60 | | 0.553490 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.023567 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.028413 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.021249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019527
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5167965488 14.0627494476
2 0.5202030160 14.1554441347
3 0.5575808152 15.1725457901
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.810639647447033
@@ 4 2 -459.807233180274181
@@ 4 3 -459.769855381055720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0242 %
Double Excitation Contribution : 2.9758 %
||T1||/||T2|| : 5.7101
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 | | 0.691102 |
| 3 2 | 1 1 | 23 | | 0.691115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.044724 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.050728 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.044723 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.034501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1775 %
Double Excitation Contribution : 2.8225 %
||T1||/||T2|| : 5.8677
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 | | -0.689923 |
| 3 2 | 1 1 | 23 | | 0.689925 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.042166 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.042166 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.042166 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.042166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4310 %
Double Excitation Contribution : 2.5690 %
||T1||/||T2|| : 6.1584
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 | | 0.688242 |
| 3 2 | 2 1 | 24 | | -0.688248 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007732 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007732 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010373 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.009346 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010372 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.009346 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.007099 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.010204 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.008712 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.009152 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.027558 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.008675 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.012542 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.008044 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.011124 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | 2454 | 0.006463 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.016036 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027558 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.012542 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.011125 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.016036 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027558 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.011124 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.012542 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.016036 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.007099 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.010204 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.008045 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.008712 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.009151 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.027558 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.011125 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.008674 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | 6425 | -0.006464 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.012542 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.016036 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.006925 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.013263 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.006925 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.006924 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.013262 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | 6157 | -0.007457 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.013262 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | 6751 | 0.007457 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007457 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007457 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.006924 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.013262 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.014468 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.007887 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.009051 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.011718 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.008439 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.016873 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009229 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010903 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.011444 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.012022 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.012890 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.015404 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008834 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.009917 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.007206 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.012460 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008101 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | 13743 | -0.006741 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.014467 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.007888 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.006635 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009165 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.010432 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.011889 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.006636 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.007071 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009067 |
| 3 1 2 1 | 6 3 1 2 | 28 46 | 13088 | 0.006507 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.009165 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.012460 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.006789 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.006637 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009166 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.009418 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.012316 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014468 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.006654 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.007887 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.025906 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009229 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.009577 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.012695 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.012460 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.010182 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008469 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.012460 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.010982 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.010433 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.009418 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.007071 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009067 |
| 4 2 1 2 | 4 5 1 1 | 4 91 | 16124 | -0.006506 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.009165 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.010982 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.012315 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014467 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.006654 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.007888 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.016872 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009229 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010902 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.012460 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.015404 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.009916 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.007206 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.012460 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.006788 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.009050 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.011718 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.011890 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.006636 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.025905 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009229 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.009577 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.012694 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.012460 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.008438 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.011444 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.012022 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.012890 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.010182 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008834 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008468 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.012460 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008101 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | 16779 | 0.006741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.006411
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5039301434 13.7126367461
2 0.5213627789 14.1870028881
3 0.5324977412 14.4900006272
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.823506052876837
@@ 4 2 -459.806073417391190
@@ 4 3 -459.794938455024578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2028 %
Double Excitation Contribution (+/-): 0.2036 % / 0.5936 %
||T1||/||T2|| : 11.1549
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 | | 0.691596 |
| 3 2 | 1 1 | 23 | | 0.691597 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.019497 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.019498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0815 %
Double Excitation Contribution (+/-): 0.2124 % / 0.7060 %
||T1||/||T2|| : 10.3864
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 | | 0.696871 |
| 3 2 | 1 1 | 23 | | -0.696865 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024368 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3568 %
Double Excitation Contribution (+/-): 0.1535 % / 0.4897 %
||T1||/||T2|| : 12.4287
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 | | 0.686590 |
| 3 2 | 2 1 | 24 | | 0.686609 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003694 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003694 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005072 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004541 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005071 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004540 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003620 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.003755 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.007806 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.004611 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004154 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005037 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005324 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.012804 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.006079 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.003323 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.004843 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.007274 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005324 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.012803 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.003323 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.004843 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.006079 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.007274 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003620 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.003755 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.007805 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004154 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005036 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.004611 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | (-) 4654 | -0.003511 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.004907 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004738 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.003525 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.004349 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.003525 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.006607 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.003675 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.006804 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.006606 |
| 4 1 2 2 | 2 22 1 1 | 48 68 | (+) 6748 | -0.003463 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004199 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.003675 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003506 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003507 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004738 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | (-) 6490 | 0.003510 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.004906 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.005232 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.004177 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007056 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005580 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.008146 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003785 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004131 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004117 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005285 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.005357 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004572 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005601 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.003868 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006053 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005903 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003884 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004411 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.004831 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.003587 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.003989 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.003339 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006639 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | 0.003332 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.004996 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006458 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005601 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.003262 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.003446 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003985 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004432 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | 0.003686 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (+) 13090 | -0.003238 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.004512 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006154 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.004588 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.005916 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006188 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007126 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.003907 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.012592 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003696 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.003392 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.005775 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004321 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004598 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | 0.003434 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004093 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.004996 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.004587 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.003446 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003985 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004431 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | 0.003686 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (+) 16126 | 0.003238 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.004512 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004092 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.005916 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006188 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007125 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.003907 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006639 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.008147 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003785 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005285 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006154 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004131 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005903 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004117 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | -0.003331 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.004830 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.003586 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.005232 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.004177 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007055 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005580 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006458 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005601 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.003262 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.012593 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003696 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.003392 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.005774 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004321 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.005357 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004572 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005601 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.003868 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006052 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004598 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003883 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004411 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | 0.003434 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.003989 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.003339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003208
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 : -460.3274361962415355
Iter. 1: Coupled cluster CCSD energy : -460.3407784586182174
Iter. 2: Coupled cluster CCSD energy : -460.3451238139685415
Iter. 3: Coupled cluster CCSD energy : -460.3451567601879901
Iter. 4: Coupled cluster CCSD energy : -460.3451459339905227
Iter. 5: Coupled cluster CCSD energy : -460.3451469849124464
Iter. 6: Coupled cluster CCSD energy : -460.3451465463195973
Iter. 7: Coupled cluster CCSD energy : -460.3451469096383448
Iter. 8: Coupled cluster CCSD energy : -460.3451469233333455
Iter. 9: Coupled cluster CCSD energy : -460.3451469057104077
Iter. 10: Coupled cluster CCSD energy : -460.3451468988019428
CCSD energy converged to within 0.10D-07 is -460.345146898802
Final 2-norm of the CC vector function: 2.56804717D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1034257085
Total RSTAR energy: -460.3274361962
Total CCSD energy: -460.3451468988
+--------------------------------------------+
! 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 0.4920182884 13.3884986831
2 0.5134827459 13.9725762830
3 0.5563264203 15.1384119686
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.853128610433600
@@ 1 2 -459.831664152934252
@@ 1 3 -459.788820478512832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4594 %
Double Excitation Contribution : 4.5406 %
||T1||/||T2|| : 4.5851
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 | | 0.894986 |
| 1 1 | 4 2 | 47 | | 0.197053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.048365 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.042660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9187
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5700 %
Double Excitation Contribution : 3.4300 %
||T1||/||T2|| : 5.3061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.688803 |
| 3 3 | 1 1 | 110 | | -0.688803 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.054019 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196540
Printed all double excitations greater than 0.037041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3251 %
Double Excitation Contribution : 3.6749 %
||T1||/||T2|| : 5.1197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.686062 |
| 3 3 | 2 1 | 111 | | 0.686062 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.013753 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.011956 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.016165 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | 3837 | -0.007794 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.010000 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.012571 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009084 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.011387 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.012349 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.008718 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.012950 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.014594 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.009518 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.009735 |
| 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | 0.008027 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.013753 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.011956 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.016165 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | 6114 | 0.007794 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.010000 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.012571 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009084 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.011387 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.012349 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.008718 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.012950 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.014594 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.009518 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.009735 |
| 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | -0.008027 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.030884 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.014429 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.010565 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.025509 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.018030 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.011836 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022351 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.008209 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.011025 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.020375 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.020375 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.009842 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.009842 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.030884 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.014429 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.010565 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.025509 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.018030 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.011836 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022351 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.008209 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.011025 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008769 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.030857 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013187 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.009028 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.010141 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.009719 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.010823 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.012932 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.010098 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.013435 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.018125 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.011178 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012104 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.009651 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.009901 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.032283 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016389 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.013336 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.019574 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.009442 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.008469 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.009226 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.008372 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.009523 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | 0.008032 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.015263 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.021723 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.021740 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008769 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.030857 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013187 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.009028 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.010141 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.009719 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.032283 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016389 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.013336 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.019574 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.010823 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.012932 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.010098 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.013435 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.018125 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.011178 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012104 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.009651 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.009901 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.021740 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.009442 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.008469 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.009226 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.008372 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.009523 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | 0.008032 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.015263 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.021723 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.020724 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012124 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.010374 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.013044 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.020724 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012124 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.010374 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.013044 |
| 3 3 2 2 | 2 1 1 1 | 24 23 | 19177 | -0.008159 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017098 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.008870 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.008870 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012235 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012235 |
| 2 2 3 3 | 2 1 1 1 | 47 46 | 20005 | 0.008159 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.007668
--------------------------
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 0.4337494334 11.8029224818
2 0.4819501233 13.1145299760
3 0.5016426718 13.6503914789
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.911397465451159
@@ 1 2 -459.863196775469646
@@ 1 3 -459.843504226986624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9664 %
Double Excitation Contribution (+/-): 0.2217 % / 0.8119 %
||T1||/||T2|| : 9.7851
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 | | 0.786832 |
| 1 1 | 2 2 | 45 | | -0.303329 |
| 1 1 | 3 2 | 46 | | 0.345324 |
| 1 1 | 4 2 | 47 | | 0.343211 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005142 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.011294 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.005068 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.011671 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.017560 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.010482 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.010864 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.007564 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.004903 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005587 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.006911 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.004436 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006501 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004647 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.006386 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007118 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.004802 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004249 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.005033 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009000 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004314 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.006562 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005633 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.007068 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.009624 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.007958 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.005499 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009629 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005070 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005108 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006275 |
| 1 1 1 1 | 8 3 2 2 | 51 46 | (-) 1321 | -0.004207 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.009222 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.005156 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.008454 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.017149 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.005404 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004853 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008601 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.007525 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004403 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.007518 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008094 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.014505 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.016653 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.010145 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007269 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.008339 |
| 2 1 2 1 | 7 1 1 2 | 93 44 | (-) 4322 | -0.004223 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | -0.004783 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004243 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005021 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.005567 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005508 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.008362 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.006474 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.008454 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.017149 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.005404 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004853 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008601 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.007525 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004403 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.007518 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008094 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.014505 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.016653 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.010145 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007269 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.008339 |
| 3 1 3 1 | 7 1 1 2 | 116 44 | (-) 6714 | -0.004223 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | -0.004783 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004243 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005021 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.005567 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005508 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.008362 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.006474 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.004828 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.007912 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005259 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.004803 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.005264 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004086 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005117 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.005815 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006184 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006351 |
| 1 2 2 1 | 1 7 1 2 | 47 30 | (-) 9889 | 0.004152 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005117 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005508 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006351 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.009880 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.004959 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004151 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005177 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.004112 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.009880 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004151 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005177 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.004112 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.004828 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005117 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005508 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006351 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.007912 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005259 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.004803 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.005264 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004086 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005117 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.005815 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006184 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006351 |
| 1 3 3 1 | 1 7 1 2 | 58 30 | (-) 15511 | 0.004152 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.009880 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.004112 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004151 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005177 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.009880 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.004959 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004151 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005177 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.004112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.004067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2065 %
Double Excitation Contribution (+/-): 0.2903 % / 0.5032 %
||T1||/||T2|| : 11.1813
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 | | 0.675848 |
| 3 3 | 1 1 | 110 | | 0.675848 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.031931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.017816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9943 %
Double Excitation Contribution (+/-): 0.1905 % / 0.8152 %
||T1||/||T2|| : 9.9216
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 | | -0.689327 |
| 3 3 | 1 1 | 110 | | 0.689327 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.039545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020056
*******************************************************************************
--------------------------
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 0.3292932163 8.9605242261
2 0.4286031730 11.6628856131
3 0.4784856441 13.0202567011
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.015853682514091
@@ 2 2 -459.916543725839574
@@ 2 3 -459.866661254682413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7777 %
Double Excitation Contribution : 4.2223 %
||T1||/||T2|| : 4.7628
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 | | 0.909936 |
| 1 2 | 4 1 | 50 | | 0.246116 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.062475 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.045703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9088 %
Double Excitation Contribution : 4.0912 %
||T1||/||T2|| : 4.8418
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 | | -0.276305 |
| 1 2 | 2 1 | 48 | | -0.533662 |
| 1 2 | 3 1 | 49 | | 0.744203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.058260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9127 %
Double Excitation Contribution : 4.0873 %
||T1||/||T2|| : 4.8441
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 | | 0.781972 |
| 1 2 | 3 1 | 49 | | 0.574668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.047125 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.053187 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.060944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040434
*******************************************************************************
--------------------------
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 0.3093534045 8.4179343459
2 0.4030605084 10.9678343532
3 0.4704850969 12.8025507370
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.035793494324594
@@ 2 2 -459.942086390430177
@@ 2 3 -459.874661801894320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8932 %
Double Excitation Contribution (+/-): 0.2101 % / 0.8967 %
||T1||/||T2|| : 9.4527
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 | | 0.872954 |
| 1 2 | 2 1 | 48 | | -0.271820 |
| 1 2 | 3 1 | 49 | | 0.231714 |
| 1 2 | 4 1 | 50 | | 0.299796 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.028805 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.021119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9853 %
Double Excitation Contribution (+/-): 0.2060 % / 0.8086 %
||T1||/||T2|| : 9.8770
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 | | -0.375923 |
| 1 2 | 2 1 | 48 | | -0.463717 |
| 1 2 | 3 1 | 49 | | 0.766586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004649 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005160 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005569 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004469 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.008201 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.010669 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.008393 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.004949 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.009084 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.004497 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006346 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.005222 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.009615 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.004267 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006012 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005382 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.012429 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.010644 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.006661 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005531 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004588 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.016491 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008034 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008100 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005652 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005303 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.006335 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.017033 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.008203 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.005167 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.006760 |
| 2 1 1 1 | 17 23 1 2 | 17 66 | (-) 6517 | 0.004042 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007160 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004212 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.008822 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006468 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.014566 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.005897 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007213 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.007705 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004522 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.004923 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005111 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.004940 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004145 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.004702 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.004627 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.005552 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.005822 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.005772 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.005744 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.006744 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.005537 |
| 1 1 2 1 | 28 6 1 1 | 74 6 | (-) 574 | 0.004105 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005283 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007268 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005258 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.011333 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006180 |
| 1 1 2 1 | 15 33 1 1 | 61 33 | (-) 3261 | 0.004084 |
| 1 1 2 1 | 20 36 1 1 | 66 36 | (-) 3566 | -0.004267 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.006906 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004482 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005057 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.005932 |
| 1 1 2 1 | 31 18 1 2 | 77 61 | (-) 6077 | 0.004126 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.016130 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.006098 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008401 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.011828 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.016033 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.005546 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.006949 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.006544 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.007519 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.005537 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.010681 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.009142 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005486 |
| 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004643 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.013531 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.004378 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.010325 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.005862 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.004129 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.005215 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.004293 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008121 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005289 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.004992 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009112 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005652 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004317 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005252 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006434 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004631 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.005829 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005276 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008148 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.011814 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.005091 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005300 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004839 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.005239 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.007705 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.006175 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004583 |
| 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004155 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007160 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004212 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.008822 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006468 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.014566 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005276 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008148 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007213 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.004293 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.006716 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.007639 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.004743 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004512 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004588 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005652 |
| 3 3 2 1 | 15 19 1 2 | 37 42 | (-) 16025 | -0.004225 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.005897 |
| 2 3 3 1 | 13 1 1 1 | 58 1 | (-) 13258 | 0.004126 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.006661 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006173 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004630 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.004029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8473 %
Double Excitation Contribution (+/-): 0.2360 % / 0.9167 %
||T1||/||T2|| : 9.2602
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 | | 0.815204 |
| 1 2 | 3 1 | 49 | | 0.542982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.024544 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.031148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021473
*******************************************************************************
--------------------------
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 0.3292932163 8.9605242261
2 0.4286031730 11.6628856131
3 0.4784856441 13.0202567011
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.015853682514091
@@ 3 2 -459.916543725839517
@@ 3 3 -459.866661254682413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7777 %
Double Excitation Contribution : 4.2223 %
||T1||/||T2|| : 4.7628
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 | | 0.909936 |
| 1 3 | 4 1 | 61 | | 0.246116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.045703 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.062475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9088 %
Double Excitation Contribution : 4.0912 %
||T1||/||T2|| : 4.8418
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 | | -0.276305 |
| 1 3 | 2 1 | 59 | | -0.533662 |
| 1 3 | 3 1 | 60 | | 0.744203 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.058260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195866
Printed all double excitations greater than 0.040453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9127 %
Double Excitation Contribution : 4.0873 %
||T1||/||T2|| : 4.8441
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 | | 0.781972 |
| 1 3 | 3 1 | 60 | | 0.574668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.047125 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.060944 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.053187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040434
*******************************************************************************
--------------------------
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 0.3093534045 8.4179343459
2 0.4030605084 10.9678343532
3 0.4704850969 12.8025507370
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.035793494324594
@@ 3 2 -459.942086390430177
@@ 3 3 -459.874661801894263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8932 %
Double Excitation Contribution (+/-): 0.2101 % / 0.8967 %
||T1||/||T2|| : 9.4527
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 | | 0.872954 |
| 1 3 | 2 1 | 59 | | -0.271820 |
| 1 3 | 3 1 | 60 | | 0.231714 |
| 1 3 | 4 1 | 61 | | 0.299796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.021119 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.028805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9853 %
Double Excitation Contribution (+/-): 0.2060 % / 0.8086 %
||T1||/||T2|| : 9.8770
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 | | -0.375923 |
| 1 3 | 2 1 | 59 | | -0.463717 |
| 1 3 | 3 1 | 60 | | 0.766586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004649 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.005569 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004469 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007213 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005276 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008148 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004482 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005057 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.005932 |
| 3 1 1 1 | 6 33 2 2 | 29 76 | (-) 7529 | -0.004126 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.016033 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.006949 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.007519 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.016130 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.006098 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008401 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.010681 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.009142 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005486 |
| 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004643 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.009615 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006012 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005382 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.013531 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.004378 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.010325 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.005862 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.004129 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.005215 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.004293 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008121 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005289 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004839 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.005239 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008100 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005652 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005303 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004317 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006434 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004631 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.006744 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005160 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.009084 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007160 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004212 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.008822 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006468 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.014566 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.005897 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.005537 |
| 1 1 3 1 | 17 6 1 1 | 74 6 | (-) 574 | 0.004105 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005283 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007268 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005258 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.011333 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006180 |
| 1 1 3 1 | 27 33 1 1 | 84 33 | (-) 3284 | 0.004084 |
| 1 1 3 1 | 9 36 1 1 | 66 36 | (-) 3566 | -0.004267 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.006906 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007160 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004212 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.008822 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006468 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.014566 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.006175 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004583 |
| 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004155 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.008201 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.010669 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.008393 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.004949 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.004497 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006346 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.005537 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.011814 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.005091 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005300 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.012429 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.010644 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.006661 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005531 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004588 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.017033 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009112 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005652 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.016491 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008034 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.008203 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.005167 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.006760 |
| 1 1 3 1 | 12 37 1 2 | 69 80 | (-) 7969 | 0.004042 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007213 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005252 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004522 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.004923 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.004940 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004145 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.004702 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.004627 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.005552 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.005822 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.005772 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.005829 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005276 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008148 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.005897 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004588 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005652 |
| 2 2 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004126 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.006661 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.004293 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.007705 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.006544 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.004992 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005652 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006173 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.006716 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.005546 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.004267 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.005744 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004630 |
| 3 1 2 2 | 3 30 1 1 | 25 76 | (-) 18325 | -0.004225 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.011828 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.005222 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.006335 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.007705 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.007639 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005111 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.004743 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.004029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8473 %
Double Excitation Contribution (+/-): 0.2360 % / 0.9167 %
||T1||/||T2|| : 9.2602
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 | | 0.815204 |
| 1 3 | 3 1 | 60 | | 0.542982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.024544 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.031148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021473
*******************************************************************************
--------------------------
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 0.5134828697 13.9725796537
2 0.5168410842 14.0639613174
3 0.5516575844 15.0113664805
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.831664029061926
@@ 4 2 -459.828305814610474
@@ 4 3 -459.793489314435874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9280 %
Double Excitation Contribution : 4.0720 %
||T1||/||T2|| : 4.8536
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 | | 0.686511 |
| 3 2 | 1 1 | 23 | | 0.686511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.048782 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.058900 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.048782 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.058900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195886
Printed all double excitations greater than 0.040359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1357 %
Double Excitation Contribution : 3.8643 %
||T1||/||T2|| : 4.9878
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 | | -0.685242 |
| 3 2 | 1 1 | 23 | | 0.685242 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.045979 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.045979 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.045979 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.045979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196098
Printed all double excitations greater than 0.039316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1296 %
Double Excitation Contribution : 3.8704 %
||T1||/||T2|| : 4.9837
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 | | 0.682408 |
| 3 2 | 2 1 | 24 | | -0.682408 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008022 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.008022 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010067 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011219 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010067 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011219 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.010367 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.012864 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010243 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.013002 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.033369 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.011207 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.016753 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.009965 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.014716 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.019696 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.033369 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.016753 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.014716 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.019696 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.033369 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.014716 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.016753 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.019696 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.010367 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.012864 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.009965 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010243 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.013002 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.033369 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.014716 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.011207 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.016753 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.019696 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.009786 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.009461 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.009246 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.015409 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.009786 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.009461 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.009246 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.009786 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.009461 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.009246 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.015409 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.015409 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.009786 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.009461 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.009246 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.015409 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.021136 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012280 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.008424 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.010279 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012221 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.017627 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.008693 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011036 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.012565 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.012342 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.014531 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.016188 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.008766 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.009970 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.017669 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.008790 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.021136 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012280 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.010796 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012459 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.013792 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.011507 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.010796 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.009374 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009307 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012459 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.017669 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.010796 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012459 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.008579 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.012390 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.016248 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.021136 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012280 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.033922 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.008693 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.013027 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015419 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.017669 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.008234 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.017669 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.012470 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.013792 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.012390 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.009374 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009307 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012459 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.012470 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.016248 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.021136 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012280 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.017627 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.008693 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011036 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.017669 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.016188 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.009970 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.017669 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.008579 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.008424 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.010279 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.011507 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.010796 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.033922 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.008693 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.013027 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015419 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.017669 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012221 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.012565 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.012342 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.014531 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.008234 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.008766 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.017669 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.008790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196091
Printed all double excitations greater than 0.007869
*******************************************************************************
--------------------------
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 0.5016407170 13.6503382859
2 0.5174235972 14.0798123019
3 0.5285556907 14.3827319762
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.843506181793998
@@ 4 2 -459.827723301633512
@@ 4 3 -459.816591208094394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9943 %
Double Excitation Contribution (+/-): 0.1905 % / 0.8152 %
||T1||/||T2|| : 9.9212
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 | | 0.689328 |
| 3 2 | 1 1 | 23 | | 0.689328 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.021827 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.021827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7998 %
Double Excitation Contribution (+/-): 0.2018 % / 0.9984 %
||T1||/||T2|| : 9.0732
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 | | 0.694976 |
| 3 2 | 1 1 | 23 | | -0.694976 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.028388 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.028388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1056 %
Double Excitation Contribution (+/-): 0.1504 % / 0.7440 %
||T1||/||T2|| : 10.5266
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 | | 0.684481 |
| 3 2 | 2 1 | 24 | | 0.684481 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003857 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | 0.003857 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005505 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005680 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005505 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005680 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004612 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004385 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.008655 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.005848 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.004561 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.005884 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005188 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.016732 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008487 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.006897 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009365 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005188 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.016732 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.006897 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008487 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009365 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004612 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004385 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.008655 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.004561 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.005884 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.005848 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005424 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004899 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.005745 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.005086 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.005257 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.005745 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005181 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.005086 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.005257 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.007988 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004055 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.006508 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.007988 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004526 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004055 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004899 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005424 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.005113 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.003935 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.006702 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.005102 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004213 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.009055 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004074 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004216 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005617 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.006235 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.003841 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004094 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.005999 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007162 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.005644 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004146 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004669 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005027 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | -0.003880 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004584 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.003960 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.005514 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.006979 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.006322 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005571 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005576 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.004660 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004777 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | 0.003861 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006276 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008993 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.003877 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.006321 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008143 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006475 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.010914 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | -0.003846 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006122 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.016320 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004482 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006969 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005929 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004154 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003863 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004260 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.006979 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.006321 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.004660 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004777 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | 0.003861 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006276 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004260 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008143 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006475 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.010914 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | -0.003846 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006122 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.005514 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.009055 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004074 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005617 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008993 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004216 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.005644 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005027 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | -0.003880 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.003877 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.005113 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.003935 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.006702 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.005102 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.006322 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005571 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.005576 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.016320 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004482 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006969 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005929 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004213 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.006235 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.003841 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004094 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.005999 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007162 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004154 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004146 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004669 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003863 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004584 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.003960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.003783
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 : -460.3451468988019428
Iter. 1: Coupled cluster CC3 energy : -460.3541736406328369
Iter. 2: Coupled cluster CC3 energy : -460.3546278358874133
Iter. 3: Coupled cluster CC3 energy : -460.3547456991327067
Iter. 4: Coupled cluster CC3 energy : -460.3547495276313271
Iter. 5: Coupled cluster CC3 energy : -460.3547476096136961
Iter. 6: Coupled cluster CC3 energy : -460.3547476366821911
Iter. 7: Coupled cluster CC3 energy : -460.3547476961990697
Iter. 8: Coupled cluster CC3 energy : -460.3547476905200142
CC3 energy converged to within 0.10D-07 is -460.354747690520
Final 2-norm of the CC vector function: 5.32143398D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.1034257085
Total RSTAR energy: -460.3451468988
Total CC3 energy: -460.3547476905
+--------------------------------------------+
! 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= 0.556326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4897947904 13.3279942253
2 0.5116975574 13.9239988327
3 0.5553959001 15.1130912262
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.864952900131584
@@ 1 2 -459.843050133155430
@@ 1 3 -459.799351790421895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4393 %
Double Excitation Contribution : 5.5607 %
||T1||/||T2|| : 4.1211
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 | | 0.892432 |
| 1 1 | 4 2 | 47 | | 0.195530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055410 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.048397 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051535 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.051535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9195
Printed all single excitations greater than 0.194360
Printed all double excitations greater than 0.047162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9688 %
Double Excitation Contribution : 4.0312 %
||T1||/||T2|| : 4.8792
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 | | 0.686764 |
| 3 3 | 1 1 | 110 | | -0.686764 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060086 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8154 %
Double Excitation Contribution : 4.1846 %
||T1||/||T2|| : 4.7851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.684338 |
| 3 3 | 2 1 | 111 | | 0.684338 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.015095 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.013154 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.017443 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.012170 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.014058 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.008298 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009595 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.013526 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.013671 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.009120 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.014825 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015925 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.010241 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010408 |
| 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | 0.008496 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.015095 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.013154 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.017443 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.012170 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.014058 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.008298 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009595 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.013526 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.013671 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.009120 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.014825 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015925 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.010241 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010408 |
| 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | -0.008496 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.034551 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.014665 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.011684 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.027659 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.018835 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.012143 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022996 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.008303 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.011187 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.023996 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.023996 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010582 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010582 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.034551 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.014665 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.011684 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.027659 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.018835 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.012143 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022996 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.008303 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.011187 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008798 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.033058 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013547 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.009324 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.010868 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010465 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.011700 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.014030 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.011248 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.014354 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.019324 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.011710 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012414 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.010804 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.010927 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.034708 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016987 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.014679 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.020266 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.011490 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.009926 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.011167 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.009557 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.010290 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | 0.009151 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.016068 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.022620 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022477 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008798 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.033058 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013547 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.009324 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.010868 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010465 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.034708 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016987 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.014679 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.020266 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.011700 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.014030 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.011248 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.014354 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.019324 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.011710 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012414 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.010804 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.010927 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022477 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.011490 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.009926 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.011167 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.009557 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.010290 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | 0.009151 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.016068 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.022620 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022146 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012603 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.011498 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.013383 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022146 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012603 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.011498 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.013383 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017651 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010076 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010076 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012651 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012651 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.008183
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= 0.555396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489795 13.328004
2 0.511698 13.924008
3 0.555397 15.113110
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.799351106695212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4393 %
Double Excitation Contribution : 5.5607 %
||T1||/||T2|| : 4.1211
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 | | 0.892432 |
| 1 1 | 4 2 | 47 | | 0.195530 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055410 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.048397 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051535 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.051535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9195
Printed all single excitations greater than 0.194360
Printed all double excitations greater than 0.047162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9688 %
Double Excitation Contribution : 4.0312 %
||T1||/||T2|| : 4.8792
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 | | 0.686764 |
| 3 3 | 1 1 | 110 | | -0.686764 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.060086 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.060086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8154 %
Double Excitation Contribution : 4.1846 %
||T1||/||T2|| : 4.7851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | -0.684338 |
| 3 3 | 2 1 | 111 | | 0.684338 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | -0.015095 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.013154 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | 3832 | -0.017443 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.012170 |
| 2 1 2 1 | 3 1 1 2 | 89 44 | 3960 | 0.014058 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.008298 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | 4140 | 0.009595 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.013526 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | 3962 | 0.013671 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | 4324 | -0.009120 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | 0.014825 |
| 2 1 2 1 | 3 4 1 2 | 89 47 | 3963 | 0.015925 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | 3877 | 0.010241 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | 3878 | 0.010407 |
| 2 1 2 1 | 2 9 1 2 | 88 52 | 3880 | 0.008496 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.015095 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | -0.013154 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | 6109 | 0.017443 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.012170 |
| 3 1 3 1 | 3 1 1 2 | 112 44 | 6260 | -0.014058 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | 0.008298 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | 6486 | -0.009595 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | -0.013526 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | 6262 | -0.013671 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | 6716 | 0.009120 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.014825 |
| 3 1 3 1 | 3 4 1 2 | 112 47 | 6263 | -0.015925 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | 6154 | -0.010241 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | 6155 | -0.010407 |
| 3 1 3 1 | 2 9 1 2 | 111 52 | 6157 | -0.008496 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | 3915 | 0.034551 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | 4182 | 0.014665 |
| 2 2 2 2 | 2 2 1 1 | 88 88 | 3916 | 0.011684 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | 0.027659 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | 4093 | -0.018835 |
| 2 2 2 2 | 5 2 1 1 | 91 88 | 4183 | -0.012143 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | -0.022996 |
| 2 2 2 2 | 9 2 1 1 | 95 88 | 4553 | 0.008303 |
| 2 2 2 2 | 5 4 1 1 | 91 90 | 4185 | -0.011187 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | 6192 | -0.023996 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | 6083 | 0.023996 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | 6416 | -0.010582 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | 6195 | 0.010582 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | 6215 | -0.034551 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | 6551 | -0.014665 |
| 3 3 3 3 | 2 2 1 1 | 111 111 | 6216 | -0.011684 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.027659 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | 6439 | 0.018835 |
| 3 3 3 3 | 5 2 1 1 | 114 111 | 6552 | 0.012143 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.022996 |
| 3 3 3 3 | 9 2 1 1 | 118 111 | 7014 | -0.008303 |
| 3 3 3 3 | 5 4 1 1 | 114 113 | 6554 | 0.011187 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | 8780 | 0.008798 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | 9080 | 0.033058 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | 9158 | -0.013547 |
| 2 2 1 1 | 2 5 2 1 | 25 5 | 9083 | -0.009324 |
| 2 2 1 1 | 2 2 2 2 | 25 25 | 9103 | 0.010868 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | 9128 | -0.010465 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | 9861 | -0.011700 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.014030 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | -0.011248 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | 10005 | -0.014354 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | 10055 | -0.019324 |
| 1 2 2 1 | 6 2 1 1 | 52 2 | 10106 | 0.011710 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | 10320 | 0.012414 |
| 1 2 2 1 | 2 2 1 2 | 48 25 | 9931 | 0.010804 |
| 1 2 2 1 | 5 2 1 2 | 51 25 | 10078 | -0.010927 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | 12785 | 0.034708 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | 12875 | -0.016987 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | 12808 | 0.014679 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | 12989 | 0.020266 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | 10050 | 0.011490 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.009925 |
| 1 1 2 2 | 3 2 1 1 | 49 48 | 10002 | -0.011167 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | -0.009557 |
| 1 1 2 2 | 8 3 1 1 | 54 49 | 10258 | -0.010290 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | 10103 | 0.009151 |
| 1 1 2 2 | 8 5 1 1 | 54 51 | 10260 | -0.016068 |
| 1 1 2 2 | 11 5 1 1 | 57 51 | 10425 | -0.022620 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | 13054 | 0.022477 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | 13830 | -0.008798 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | 14130 | -0.033058 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | 14208 | 0.013547 |
| 3 3 1 1 | 2 5 2 1 | 25 5 | 14133 | 0.009324 |
| 3 3 1 1 | 2 2 2 2 | 25 25 | 14153 | -0.010868 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | 14178 | 0.010465 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | 14911 | -0.034708 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | 14958 | 0.016987 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | 14934 | -0.014679 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | 15029 | -0.020266 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | 15483 | 0.011700 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | -0.014030 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.011248 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | 15660 | 0.014354 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | 15721 | -0.019324 |
| 1 3 3 1 | 6 2 1 1 | 63 2 | 15783 | -0.011710 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | 16041 | 0.012414 |
| 1 3 3 1 | 2 2 1 2 | 59 25 | 15564 | -0.010804 |
| 1 3 3 1 | 5 2 1 2 | 62 25 | 15744 | -0.010927 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | 15051 | -0.022477 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | 15716 | -0.011490 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | 0.009925 |
| 1 1 3 3 | 3 2 1 1 | 60 59 | 15657 | 0.011167 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.009557 |
| 1 1 3 3 | 8 3 1 1 | 65 60 | 15968 | 0.010290 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | 15780 | 0.009151 |
| 1 1 3 3 | 8 5 1 1 | 65 62 | 15970 | -0.016068 |
| 1 1 3 3 | 11 5 1 1 | 68 62 | 16168 | 0.022620 |
| 3 4 2 1 | 2 1 1 1 | 24 1 | 19155 | -0.022146 |
| 3 4 2 1 | 2 2 1 1 | 24 2 | 19156 | 0.012603 |
| 3 4 2 1 | 2 1 1 2 | 24 12 | 19166 | -0.011498 |
| 3 4 2 1 | 2 3 1 2 | 24 14 | 19168 | -0.013383 |
| 2 4 3 1 | 2 1 1 1 | 47 1 | 19960 | 0.022146 |
| 2 4 3 1 | 2 2 1 1 | 47 2 | 19961 | -0.012603 |
| 2 4 3 1 | 2 1 1 2 | 47 12 | 19971 | 0.011498 |
| 2 4 3 1 | 2 3 1 2 | 47 14 | 19973 | 0.013383 |
| 3 3 2 2 | 6 2 1 1 | 28 24 | 19280 | -0.017651 |
| 2 3 3 2 | 2 1 1 1 | 47 23 | 19982 | 0.010076 |
| 2 3 3 2 | 1 2 1 1 | 46 24 | 19937 | -0.010076 |
| 2 3 3 2 | 6 2 1 1 | 51 24 | 20177 | -0.012651 |
| 2 3 3 2 | 2 6 1 1 | 47 28 | 19987 | 0.012651 |
| 2 2 3 3 | 6 2 1 1 | 51 47 | 20200 | 0.017651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.008183
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= 0.511698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489849 13.329481
2 0.511750 13.925433
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.842997420500069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4588 %
Double Excitation Contribution : 5.5412 %
||T1||/||T2|| : 4.1287
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 | | 0.892544 |
| 1 1 | 4 2 | 47 | | 0.195519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055291 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.048310 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051311 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.051311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9195
Printed all single excitations greater than 0.194380
Printed all double excitations greater than 0.047080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9803 %
Double Excitation Contribution : 4.0197 %
||T1||/||T2|| : 4.8865
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 | | 0.686806 |
| 3 3 | 1 1 | 110 | | -0.686806 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059956 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040098
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489877 13.330218
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.864871167983665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4694 %
Double Excitation Contribution : 5.5306 %
||T1||/||T2|| : 4.1329
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 | | 0.892597 |
| 1 1 | 4 2 | 47 | | 0.195528 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.055222 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | -0.048257 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.051203 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.051203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.194391
Printed all double excitations greater than 0.047034
--------------------------
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= 0.501643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4330106721 11.7828197656
2 0.4813319216 13.0977078505
3 0.5003288706 13.6146411287
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.921737018417446
@@ 1 2 -459.873415768946188
@@ 1 3 -459.854418819940065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7546 %
Double Excitation Contribution (+/-): 0.2717 % / 0.9737 %
||T1||/||T2|| : 8.9046
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 | | 0.787534 |
| 1 1 | 2 2 | 45 | | -0.302007 |
| 1 1 | 3 2 | 46 | | 0.342704 |
| 1 1 | 4 2 | 47 | | 0.341729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005378 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.012759 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.005542 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.012807 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.019319 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011453 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011931 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.007951 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005158 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005812 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007278 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.004808 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006995 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004937 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.006965 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007717 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.005154 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004541 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.005436 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009711 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004630 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007137 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005875 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.007421 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.011081 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009028 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.005847 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009967 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005296 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005279 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006830 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.009894 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.005418 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009366 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018976 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.005537 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004919 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008922 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008109 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004852 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.008147 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008866 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.017427 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.019835 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.011851 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007928 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009063 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | -0.005498 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004654 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005506 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006354 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005949 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009215 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007204 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009366 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018976 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.005537 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004919 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008922 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008109 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004852 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.008147 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008866 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.017427 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.019835 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.011851 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007928 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009063 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | -0.005498 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004654 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005506 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006354 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005949 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009215 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007204 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005070 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008695 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005518 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005676 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | -0.004572 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006090 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004672 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005711 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.006524 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006552 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006849 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005711 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005949 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006849 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.004509 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011958 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005622 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004525 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005330 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.004813 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004481 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011958 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004525 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005330 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.004813 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004481 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005070 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005711 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005949 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006849 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008695 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005518 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005676 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | -0.004572 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006090 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004672 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005711 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.006524 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006552 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006849 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011958 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.004813 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004481 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004525 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005330 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.004509 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011958 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005622 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004525 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005330 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.004813 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.004464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0645 %
Double Excitation Contribution (+/-): 0.3608 % / 0.5747 %
||T1||/||T2|| : 10.2904
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 | | 0.676100 |
| 3 3 | 1 1 | 110 | | 0.676100 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7925 %
Double Excitation Contribution (+/-): 0.2301 % / 0.9774 %
||T1||/||T2|| : 9.0450
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 | | -0.689681 |
| 3 3 | 1 1 | 110 | | 0.689681 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021978
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= 0.500329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433010 11.782799
2 0.481331 13.097696
3 0.500328 13.614627
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.854419345350721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7546 %
Double Excitation Contribution (+/-): 0.2717 % / 0.9737 %
||T1||/||T2|| : 8.9046
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 | | 0.787534 |
| 1 1 | 2 2 | 45 | | -0.302007 |
| 1 1 | 3 2 | 46 | | 0.342704 |
| 1 1 | 4 2 | 47 | | 0.341729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005378 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.012759 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.005542 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.012807 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.019319 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011453 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011931 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.007951 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005158 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005812 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007278 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.004808 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006995 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004937 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.006965 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007717 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.005154 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004541 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.005436 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009711 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004630 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007137 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005875 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.007421 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.011081 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009028 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.005847 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009967 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005296 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005279 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006830 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.009894 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.005418 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009366 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018976 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.005537 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004919 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008922 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008109 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004852 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.008147 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008866 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.017427 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.019835 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.011851 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007928 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009063 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | -0.005498 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004654 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005506 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006354 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005949 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009215 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007204 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009366 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018976 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.005537 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004919 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008922 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008109 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004852 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.008147 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008866 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.017427 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.019835 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.011851 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007928 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009063 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | -0.005498 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004654 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005506 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006354 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005949 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009215 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007204 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005070 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008695 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005518 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005676 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | -0.004572 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006090 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004672 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005711 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.006524 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006552 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006849 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005711 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005949 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006849 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.004509 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011958 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005622 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004525 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005330 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.004813 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004481 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011958 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004525 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005330 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.004813 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004481 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005070 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005711 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005949 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006849 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008695 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005518 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005676 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | -0.004572 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006090 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004672 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005711 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.006524 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006552 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006849 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011958 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.004813 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004481 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004525 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005330 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.004509 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011958 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005622 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004525 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005330 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.004813 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.004464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0645 %
Double Excitation Contribution (+/-): 0.3608 % / 0.5747 %
||T1||/||T2|| : 10.2904
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 | | 0.676100 |
| 3 3 | 1 1 | 110 | | 0.676100 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7925 %
Double Excitation Contribution (+/-): 0.2301 % / 0.9774 %
||T1||/||T2|| : 9.0450
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 | | -0.689681 |
| 3 3 | 1 1 | 110 | | 0.689681 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021978
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= 0.481331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433025 11.783207
2 0.481325 13.097532
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.873422234663337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7560 %
Double Excitation Contribution (+/-): 0.2713 % / 0.9727 %
||T1||/||T2|| : 8.9099
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 | | 0.787561 |
| 1 1 | 2 2 | 45 | | -0.302003 |
| 1 1 | 3 2 | 46 | | 0.342691 |
| 1 1 | 4 2 | 47 | | 0.341714 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005375 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.012747 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.005538 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.012799 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.019305 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011447 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011924 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.007949 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005157 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005811 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007276 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.004805 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006992 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004935 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.006961 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007713 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.005152 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004539 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.005435 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009708 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004629 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007133 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005873 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.007415 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.011071 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009021 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.005844 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009964 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005296 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005278 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006827 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.009890 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.005416 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009359 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018962 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.005536 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004919 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008921 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008106 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004850 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.008143 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008862 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.017403 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.019809 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.011839 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007924 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009058 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | -0.005492 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004652 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005502 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006350 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005946 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009210 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007199 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009359 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018962 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.005536 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004919 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008921 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008106 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004850 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.008143 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008862 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.017403 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.019809 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.011839 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007924 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009058 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | -0.005492 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004652 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005502 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006350 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005946 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009210 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007199 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005069 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008689 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005518 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005672 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | -0.004569 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006087 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004670 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005706 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.006517 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006549 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006846 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005706 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005946 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006846 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.004506 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011949 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005619 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004525 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005330 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.004811 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004479 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011949 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004525 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005330 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.004811 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004479 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005069 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005706 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005946 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006846 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008689 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005518 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005672 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | -0.004569 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006087 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004670 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005706 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.006517 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006549 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006846 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011949 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.004811 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004479 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004525 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005330 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.004506 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011949 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005619 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004525 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005330 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.004811 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.004461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0645 %
Double Excitation Contribution (+/-): 0.3608 % / 0.5747 %
||T1||/||T2|| : 10.2904
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 | | 0.676100 |
| 3 3 | 1 1 | 110 | | 0.676100 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | -0.037417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019345
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433062 11.784221
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.921685535016195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7596 %
Double Excitation Contribution (+/-): 0.2704 % / 0.9700 %
||T1||/||T2|| : 8.9230
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 | | 0.787617 |
| 1 1 | 2 2 | 45 | | -0.301985 |
| 1 1 | 3 2 | 46 | | 0.342666 |
| 1 1 | 4 2 | 47 | | 0.341692 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.005370 |
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | -0.012720 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (+) 991 | 0.005529 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.012780 |
| 1 1 1 1 | 3 1 2 1 | 46 1 | (-) 1036 | -0.019275 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (+) 1082 | -0.011430 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | (-) 1082 | -0.011907 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | 0.007945 |
| 1 1 1 1 | 7 1 2 1 | 50 1 | (-) 1226 | -0.005154 |
| 1 1 1 1 | 8 1 2 1 | 51 1 | (-) 1276 | 0.005808 |
| 1 1 1 1 | 9 1 2 1 | 52 1 | (+) 1327 | -0.007272 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | (-) 992 | -0.004799 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | (-) 1037 | 0.006985 |
| 1 1 1 1 | 4 2 2 1 | 47 2 | (-) 1083 | 0.004931 |
| 1 1 1 1 | 1 3 2 1 | 44 3 | (-) 949 | 0.006951 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | (-) 1038 | -0.007705 |
| 1 1 1 1 | 4 3 2 1 | 47 3 | (-) 1084 | -0.005146 |
| 1 1 1 1 | 1 4 2 1 | 44 4 | (-) 950 | -0.004536 |
| 1 1 1 1 | 2 4 2 1 | 45 4 | (-) 994 | 0.005429 |
| 1 1 1 1 | 3 4 2 1 | 46 4 | (-) 1039 | -0.009699 |
| 1 1 1 1 | 4 4 2 1 | 47 4 | (-) 1085 | -0.004625 |
| 1 1 1 1 | 1 6 2 1 | 44 6 | (-) 952 | -0.007125 |
| 1 1 1 1 | 1 7 2 1 | 44 7 | (-) 953 | 0.005870 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.007400 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.011046 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | (-) 1125 | -0.009002 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | (-) 1269 | -0.005839 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.009958 |
| 1 1 1 1 | 12 1 2 2 | 55 44 | (-) 1529 | 0.005294 |
| 1 1 1 1 | 8 2 2 2 | 51 45 | (-) 1320 | 0.005275 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | (-) 1222 | 0.006819 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | (-) 1223 | 0.009881 |
| 1 1 1 1 | 9 6 2 2 | 52 49 | (-) 1375 | -0.005413 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.009342 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (-) 3829 | -0.018930 |
| 2 1 2 1 | 3 1 1 1 | 89 1 | (-) 3917 | 0.005536 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (+) 4096 | 0.004920 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.008919 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | (-) 3830 | 0.008098 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | -0.004843 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | -0.008133 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (-) 3832 | -0.008852 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.017340 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.019741 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.011809 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.007914 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.009049 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (+) 3873 | -0.005478 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | (+) 3961 | 0.004645 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.005493 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | (-) 3875 | -0.006338 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | -0.005939 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (+) 3877 | -0.009196 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | -0.007186 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.009342 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (-) 6106 | -0.018930 |
| 3 1 3 1 | 3 1 1 1 | 112 1 | (-) 6217 | 0.005536 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (+) 6442 | 0.004920 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.008919 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | (-) 6107 | 0.008098 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | -0.004843 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | -0.008133 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (-) 6109 | -0.008852 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.017340 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.019741 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.011809 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.007914 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.009049 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (+) 6150 | -0.005478 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | (+) 6261 | 0.004645 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.005493 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | (-) 6152 | -0.006338 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.005939 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (+) 6154 | -0.009196 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | -0.007186 |
| 2 2 1 1 | 3 2 2 2 | 26 25 | (-) 9128 | 0.005064 |
| 1 2 2 1 | 1 2 1 1 | 47 2 | (-) 9861 | 0.008676 |
| 1 2 2 1 | 1 5 1 1 | 47 5 | (-) 9864 | -0.005515 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | (-) 9883 | 0.005659 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | (-) 9930 | -0.004559 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | (-) 9978 | 0.006075 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | (-) 10027 | 0.004664 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | (-) 10077 | 0.005697 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | (-) 9884 | 0.006505 |
| 1 2 2 1 | 1 3 1 2 | 47 26 | (-) 9885 | -0.006544 |
| 1 2 2 1 | 5 3 1 2 | 51 26 | (-) 10079 | 0.006838 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | (-) 12807 | -0.005697 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (+) 12809 | -0.005939 |
| 4 2 3 1 | 1 3 1 2 | 90 26 | (-) 12809 | -0.006838 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.004498 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | (-) 10100 | 0.011921 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | (-) 10151 | -0.005611 |
| 1 1 2 2 | 10 1 1 1 | 56 47 | (-) 10365 | -0.004523 |
| 1 1 2 2 | 11 1 1 1 | 57 47 | (-) 10421 | 0.005329 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | (-) 10102 | 0.004803 |
| 1 1 2 2 | 5 4 1 1 | 51 50 | (-) 10103 | 0.004472 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | -0.011921 |
| 4 1 3 2 | 2 1 1 1 | 91 47 | (-) 12920 | 0.004523 |
| 4 1 3 2 | 3 1 1 1 | 92 47 | (-) 13011 | -0.005329 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | (-) 12832 | -0.004803 |
| 4 1 3 2 | 1 4 1 1 | 90 50 | (-) 12833 | -0.004472 |
| 3 3 1 1 | 3 2 2 2 | 26 25 | (-) 14178 | 0.005064 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | (-) 14933 | -0.005697 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (+) 14935 | -0.005939 |
| 4 3 2 1 | 1 3 1 2 | 47 26 | (-) 14935 | -0.006838 |
| 1 3 3 1 | 1 2 1 1 | 58 2 | (-) 15483 | 0.008676 |
| 1 3 3 1 | 1 5 1 1 | 58 5 | (-) 15486 | -0.005515 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | (-) 15505 | 0.005659 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | (-) 15563 | -0.004559 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | (-) 15622 | 0.006075 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | (-) 15682 | 0.004664 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | (-) 15743 | -0.005697 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | (-) 15506 | 0.006505 |
| 1 3 3 1 | 1 3 1 2 | 58 26 | (-) 15507 | -0.006544 |
| 1 3 3 1 | 5 3 1 2 | 62 26 | (-) 15745 | -0.006838 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | 0.011921 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | (-) 15645 | 0.004803 |
| 1 4 3 2 | 4 1 1 1 | 61 47 | (-) 15705 | 0.004472 |
| 1 4 3 2 | 1 2 1 1 | 58 48 | (-) 15529 | -0.004523 |
| 1 4 3 2 | 1 3 1 1 | 58 49 | (-) 15530 | 0.005329 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.004498 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | (-) 15777 | -0.011921 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | (-) 15839 | -0.005611 |
| 1 1 3 3 | 10 1 1 1 | 67 58 | (-) 16097 | 0.004523 |
| 1 1 3 3 | 11 1 1 1 | 68 58 | (-) 16164 | -0.005329 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | (-) 15779 | -0.004803 |
| 1 1 3 3 | 5 4 1 1 | 62 61 | (-) 15780 | -0.004472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.004455
*******************************************************************************
--------------------------
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= 0.478486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3269557034 8.8969172654
2 0.4268175824 11.6142972232
3 0.4762845643 12.9603622711
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.027791987100443
@@ 2 2 -459.927930108085604
@@ 2 3 -459.878463126269310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9286 %
Double Excitation Contribution : 5.0714 %
||T1||/||T2|| : 4.3265
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 | | 0.905271 |
| 1 2 | 2 1 | 48 | | -0.195112 |
| 1 2 | 4 1 | 50 | | 0.246042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.045168 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.071551 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.055352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194863
Printed all double excitations greater than 0.045039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1991 %
Double Excitation Contribution : 4.8009 %
||T1||/||T2|| : 4.4530
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 | | -0.272910 |
| 1 2 | 2 1 | 48 | | -0.530754 |
| 1 2 | 3 1 | 49 | | 0.743122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.065443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.195140
Printed all double excitations greater than 0.043822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0899 %
Double Excitation Contribution : 4.9101 %
||T1||/||T2|| : 4.4007
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 | | 0.781077 |
| 1 2 | 3 1 | 49 | | 0.568821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056016 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.059168 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.045531 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.068638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195028
Printed all double excitations greater than 0.044317
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= 0.476285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326957 8.896953
2 0.426819 11.614338
3 0.476286 12.960391
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 -459.878462066794157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9286 %
Double Excitation Contribution : 5.0714 %
||T1||/||T2|| : 4.3265
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 | | 0.905275 |
| 1 2 | 2 1 | 48 | | -0.195107 |
| 1 2 | 4 1 | 50 | | 0.246041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.045169 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.071552 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.055353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194863
Printed all double excitations greater than 0.045039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1991 %
Double Excitation Contribution : 4.8009 %
||T1||/||T2|| : 4.4530
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 | | -0.272899 |
| 1 2 | 2 1 | 48 | | -0.530760 |
| 1 2 | 3 1 | 49 | | 0.743120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.065442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.195140
Printed all double excitations greater than 0.043822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0899 %
Double Excitation Contribution : 4.9101 %
||T1||/||T2|| : 4.4007
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 | | 0.781072 |
| 1 2 | 3 1 | 49 | | 0.568828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | -0.056016 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.059168 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.045531 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | -0.068637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195028
Printed all double excitations greater than 0.044317
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= 0.426819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327021 8.898690
2 0.426878 11.615943
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.927869613677842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9477 %
Double Excitation Contribution : 5.0523 %
||T1||/||T2|| : 4.3351
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 | | 0.905424 |
| 1 2 | 2 1 | 48 | | -0.195043 |
| 1 2 | 4 1 | 50 | | 0.245979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.044988 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.071299 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.055084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194882
Printed all double excitations greater than 0.044955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2146 %
Double Excitation Contribution : 4.7854 %
||T1||/||T2|| : 4.4606
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 | | -0.272860 |
| 1 2 | 2 1 | 48 | | -0.530841 |
| 1 2 | 3 1 | 49 | | 0.743180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | -0.065273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195156
Printed all double excitations greater than 0.043751
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327144 8.902037
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327144 8.902035
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.027603926629638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9820 %
Double Excitation Contribution : 5.0180 %
||T1||/||T2|| : 4.3507
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 | | 0.905668 |
| 1 2 | 2 1 | 48 | | -0.194958 |
| 1 2 | 4 1 | 50 | | 0.245918 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | -0.070850 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | -0.054606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.194917
Printed all double excitations greater than 0.044802
*******************************************************************************
--------------------------
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= 0.470485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3078752666 8.3777121676
2 0.4020362750 10.9399635458
3 0.4687696885 12.7558721011
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.046872423941807
@@ 2 2 -459.952711415502620
@@ 2 3 -459.885978001971296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6605 %
Double Excitation Contribution (+/-): 0.2639 % / 1.0756 %
||T1||/||T2|| : 8.5821
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 | | 0.872851 |
| 1 2 | 2 1 | 48 | | -0.270261 |
| 1 2 | 3 1 | 49 | | 0.230232 |
| 1 2 | 4 1 | 50 | | 0.299350 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.033287 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.025528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7845 %
Double Excitation Contribution (+/-): 0.2573 % / 0.9582 %
||T1||/||T2|| : 9.0150
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 | | -0.372072 |
| 1 2 | 2 1 | 48 | | -0.465783 |
| 1 2 | 3 1 | 49 | | 0.766077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004706 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005845 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006097 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004767 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.010235 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004505 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.012835 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.009826 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.005321 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.009957 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.004801 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006874 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006408 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.011535 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.004977 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.007004 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005790 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.013713 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.011412 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.007182 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005747 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004782 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018423 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008690 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008463 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005823 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005435 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007466 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.019770 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.009550 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.005947 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.007585 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007656 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004492 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009489 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006911 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.015557 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006291 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007887 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.008754 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004794 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.005188 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005641 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005405 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004492 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.005110 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005023 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.006004 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006371 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.006178 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.006271 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.007315 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.006108 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005705 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007732 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005605 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.012128 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006862 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.007069 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004943 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005436 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.006317 |
| 1 1 2 1 | 31 18 1 2 | 77 61 | (-) 6077 | 0.004441 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.018852 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.007094 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008829 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.014788 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.019522 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006755 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008441 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.007122 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.008130 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.006703 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.012348 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.010348 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005904 |
| 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004897 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.016285 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.005284 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012193 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.006564 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.004865 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.005931 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.004774 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008748 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005635 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005350 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009721 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005823 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004679 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005914 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004653 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006989 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004969 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.006214 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005437 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008361 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.013461 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.005684 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005565 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004911 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.005375 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.008754 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.007015 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004906 |
| 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004432 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007656 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004492 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009489 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006911 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.015557 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005437 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008361 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007887 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.004774 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007442 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.008542 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005407 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004829 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004782 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005823 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006291 |
| 2 3 3 1 | 13 1 1 1 | 58 1 | (-) 13258 | 0.004441 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.007182 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006906 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004897 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.004410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5835 %
Double Excitation Contribution (+/-): 0.3016 % / 1.1149 %
||T1||/||T2|| : 8.3425
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 | | 0.814791 |
| 1 2 | 3 1 | 49 | | 0.541460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025290 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029012 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.035546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023803
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= 0.468770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307874 8.377683
2 0.402035 10.939938
3 0.468768 12.755836
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 -459.885979343155270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6604 %
Double Excitation Contribution (+/-): 0.2639 % / 1.0756 %
||T1||/||T2|| : 8.5821
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 | | 0.872856 |
| 1 2 | 2 1 | 48 | | -0.270253 |
| 1 2 | 3 1 | 49 | | 0.230223 |
| 1 2 | 4 1 | 50 | | 0.299349 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.033287 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.025528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7845 %
Double Excitation Contribution (+/-): 0.2573 % / 0.9582 %
||T1||/||T2|| : 9.0151
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 | | -0.372059 |
| 1 2 | 2 1 | 48 | | -0.465790 |
| 1 2 | 3 1 | 49 | | 0.766078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004706 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005845 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006097 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004767 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.010234 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004505 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.012834 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.009826 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.005321 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.009957 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.004801 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006874 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006408 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.011536 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.004977 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.007004 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005791 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.013713 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.011412 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.007182 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005747 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004782 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018423 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008690 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008463 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005823 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005435 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007466 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.019770 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.009549 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.005947 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.007585 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007656 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004492 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009489 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006911 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.015557 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006291 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007888 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.008754 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004794 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.005188 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005641 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005405 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004492 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.005110 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005023 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.006004 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006371 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.006178 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.006271 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.007315 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.006108 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005705 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007732 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005605 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.012128 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006861 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.007069 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004943 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005436 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.006317 |
| 1 1 2 1 | 31 18 1 2 | 77 61 | (-) 6077 | 0.004441 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.018852 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.007094 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008829 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.014788 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.019522 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006755 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008441 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.007122 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.008130 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.006703 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.012348 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.010348 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005904 |
| 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004897 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.016285 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.005285 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012193 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.006564 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.004865 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.005931 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.004774 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008748 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005635 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005350 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009721 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005823 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004679 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005914 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004653 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006989 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004969 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.006214 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005437 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008361 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.013462 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.005684 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005565 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004911 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.005375 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.008754 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.007015 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004906 |
| 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004432 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007656 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004492 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009489 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006911 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.015557 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005437 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008361 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007888 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.004774 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007442 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.008542 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005407 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004829 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004782 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005823 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006291 |
| 2 3 3 1 | 13 1 1 1 | 58 1 | (-) 13258 | 0.004441 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.007182 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006906 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004897 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.004410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5835 %
Double Excitation Contribution (+/-): 0.3016 % / 1.1149 %
||T1||/||T2|| : 8.3425
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 | | 0.814788 |
| 1 2 | 3 1 | 49 | | 0.541466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | -0.025290 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | 0.029012 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | 0.035546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023803
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= 0.402035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307943 8.379562
2 0.402093 10.941499
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.952655005485099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6672 %
Double Excitation Contribution (+/-): 0.2623 % / 1.0705 %
||T1||/||T2|| : 8.6042
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 | | 0.872956 |
| 1 2 | 2 1 | 48 | | -0.270198 |
| 1 2 | 3 1 | 49 | | 0.230139 |
| 1 2 | 4 1 | 50 | | 0.299286 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.033129 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.025372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7901 %
Double Excitation Contribution (+/-): 0.2557 % / 0.9542 %
||T1||/||T2|| : 9.0363
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 | | -0.372002 |
| 1 2 | 2 1 | 48 | | -0.465852 |
| 1 2 | 3 1 | 49 | | 0.766110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004702 |
| 2 1 1 1 | 1 32 2 1 | 24 32 | (+) 3124 | -0.005827 |
| 2 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006088 |
| 2 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004763 |
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.010156 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | -0.004483 |
| 2 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.012769 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.009782 |
| 2 1 1 1 | 22 19 1 2 | 22 62 | (-) 6122 | -0.005311 |
| 2 1 1 1 | 5 20 1 2 | 5 63 | (-) 6205 | 0.009939 |
| 2 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | -0.004787 |
| 2 1 1 1 | 8 20 1 2 | 8 63 | (-) 6208 | 0.006866 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (+) 6314 | 0.006376 |
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.011485 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (+) 6315 | 0.004950 |
| 2 1 1 1 | 15 21 1 2 | 15 64 | (-) 6315 | -0.006974 |
| 2 1 1 1 | 17 21 1 2 | 17 64 | (-) 6317 | 0.005784 |
| 2 1 1 1 | 14 21 2 2 | 37 64 | (-) 6337 | -0.013685 |
| 2 1 1 1 | 17 21 2 2 | 40 64 | (-) 6340 | -0.011401 |
| 2 1 1 1 | 18 21 2 2 | 41 64 | (-) 6341 | -0.007172 |
| 2 1 1 1 | 22 21 2 2 | 45 64 | (-) 6345 | -0.005745 |
| 2 1 1 1 | 23 21 2 2 | 46 64 | (-) 6346 | 0.004780 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | 0.018378 |
| 2 1 1 1 | 2 22 2 2 | 25 65 | (-) 6425 | 0.008676 |
| 2 1 1 1 | 3 22 2 2 | 26 65 | (-) 6426 | -0.008456 |
| 2 1 1 1 | 5 22 2 2 | 28 65 | (-) 6428 | -0.005821 |
| 2 1 1 1 | 6 22 2 2 | 29 65 | (-) 6429 | -0.005434 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (+) 6446 | -0.007438 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | 0.019701 |
| 2 1 1 1 | 12 23 1 2 | 12 66 | (+) 6512 | -0.009510 |
| 2 1 1 1 | 13 23 1 2 | 13 66 | (+) 6513 | -0.005924 |
| 2 1 1 1 | 14 23 1 2 | 14 66 | (+) 6514 | 0.007567 |
| 2 1 1 1 | 1 24 1 2 | 1 67 | (-) 6601 | -0.007637 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (+) 6602 | -0.004487 |
| 2 1 1 1 | 2 24 1 2 | 2 67 | (-) 6602 | -0.009477 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (+) 6603 | 0.006901 |
| 2 1 1 1 | 3 24 1 2 | 3 67 | (-) 6603 | 0.015536 |
| 2 1 1 1 | 5 24 1 2 | 5 67 | (-) 6605 | 0.006286 |
| 2 1 1 1 | 23 24 2 2 | 46 67 | (-) 6646 | 0.007875 |
| 2 1 1 1 | 10 25 1 2 | 10 68 | (+) 6710 | -0.008729 |
| 2 1 1 1 | 10 25 2 2 | 33 68 | (+) 6733 | 0.004787 |
| 2 1 1 1 | 12 25 2 2 | 35 68 | (+) 6735 | -0.005182 |
| 2 1 1 1 | 19 26 2 2 | 42 69 | (+) 6842 | -0.005621 |
| 2 1 1 1 | 8 27 1 2 | 8 70 | (+) 6908 | -0.005394 |
| 2 1 1 1 | 10 27 1 2 | 10 70 | (+) 6910 | 0.004481 |
| 2 1 1 1 | 17 28 2 2 | 40 71 | (-) 7040 | -0.005102 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (+) 7041 | -0.005014 |
| 2 1 1 1 | 18 28 2 2 | 41 71 | (-) 7041 | 0.005994 |
| 2 1 1 1 | 19 28 2 2 | 42 71 | (+) 7042 | 0.006358 |
| 2 1 1 1 | 20 28 2 2 | 43 71 | (-) 7043 | -0.006171 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (+) 7107 | 0.006258 |
| 2 1 1 1 | 7 29 1 2 | 7 72 | (-) 7107 | -0.007302 |
| 1 1 2 1 | 32 2 1 1 | 78 2 | (-) 178 | -0.006096 |
| 1 1 2 1 | 23 32 1 1 | 69 32 | (-) 3169 | 0.005690 |
| 1 1 2 1 | 24 32 1 1 | 70 32 | (-) 3170 | 0.007723 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (+) 3171 | -0.005596 |
| 1 1 2 1 | 25 32 1 1 | 71 32 | (-) 3171 | -0.012110 |
| 1 1 2 1 | 9 33 1 1 | 55 33 | (-) 3255 | 0.006844 |
| 1 1 2 1 | 21 36 1 1 | 67 36 | (-) 3567 | 0.007067 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | (-) 6073 | 0.004929 |
| 1 1 2 1 | 28 18 1 2 | 74 61 | (-) 6074 | -0.005421 |
| 1 1 2 1 | 30 18 1 2 | 76 61 | (-) 6076 | 0.006306 |
| 1 1 2 1 | 31 18 1 2 | 77 61 | (-) 6077 | 0.004430 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.018741 |
| 1 1 2 1 | 14 19 1 2 | 60 62 | (-) 6160 | -0.007058 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | (-) 6162 | 0.008817 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.014676 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.019396 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (+) 6183 | 0.006713 |
| 1 1 2 1 | 37 19 1 2 | 83 62 | (-) 6183 | -0.008392 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (+) 6185 | -0.007107 |
| 1 1 2 1 | 39 19 1 2 | 85 62 | (-) 6185 | 0.008117 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.006675 |
| 1 1 2 1 | 4 20 1 2 | 50 63 | (-) 6250 | -0.012307 |
| 1 1 2 1 | 5 20 1 2 | 51 63 | (-) 6251 | -0.010323 |
| 1 1 2 1 | 8 20 1 2 | 54 63 | (-) 6254 | -0.005896 |
| 1 1 2 1 | 10 20 1 2 | 56 63 | (-) 6256 | -0.004895 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.016203 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.005267 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (+) 6381 | -0.012136 |
| 1 1 2 1 | 35 21 1 2 | 81 64 | (-) 6381 | 0.006540 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | (-) 6382 | 0.004846 |
| 1 1 2 1 | 37 21 1 2 | 83 64 | (-) 6383 | 0.005918 |
| 1 1 2 1 | 38 21 1 2 | 84 64 | (-) 6384 | -0.004767 |
| 1 1 2 1 | 39 21 1 2 | 85 64 | (-) 6385 | 0.008734 |
| 1 1 2 1 | 40 21 1 2 | 86 64 | (-) 6386 | 0.005628 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (+) 6449 | 0.005341 |
| 1 1 2 1 | 3 22 1 2 | 49 65 | (-) 6449 | -0.009709 |
| 1 1 2 1 | 5 22 1 2 | 51 65 | (-) 6451 | 0.005821 |
| 1 1 2 1 | 23 22 1 2 | 69 65 | (-) 6469 | -0.004674 |
| 1 1 2 1 | 41 24 1 2 | 87 67 | (-) 6687 | -0.005897 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (+) 6776 | -0.004628 |
| 1 1 2 1 | 30 25 1 2 | 76 68 | (-) 6776 | 0.006973 |
| 1 1 2 1 | 33 25 1 2 | 79 68 | (-) 6779 | 0.004961 |
| 1 1 2 1 | 38 28 1 2 | 84 71 | (-) 7084 | -0.006203 |
| 1 1 2 1 | 16 30 1 2 | 62 73 | (-) 7262 | 0.005437 |
| 1 1 2 1 | 17 30 1 2 | 63 73 | (-) 7263 | -0.008360 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.013421 |
| 4 1 3 1 | 3 20 1 2 | 92 63 | (-) 6292 | -0.005660 |
| 4 1 3 1 | 5 20 1 2 | 94 63 | (-) 6294 | 0.005562 |
| 4 1 3 1 | 2 21 1 2 | 91 64 | (-) 6391 | 0.004910 |
| 4 1 3 1 | 3 21 1 2 | 92 64 | (-) 6392 | -0.005374 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (+) 11835 | 0.008729 |
| 2 3 1 3 | 12 10 2 1 | 35 119 | (-) 11835 | 0.006994 |
| 2 3 1 3 | 14 10 2 1 | 37 119 | (-) 11837 | -0.004901 |
| 2 3 1 3 | 15 10 2 1 | 38 119 | (-) 11838 | -0.004426 |
| 1 3 2 3 | 3 9 1 1 | 49 118 | (-) 11749 | 0.007637 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (+) 11750 | 0.004487 |
| 1 3 2 3 | 4 9 1 1 | 50 118 | (-) 11750 | 0.009477 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (+) 11751 | -0.006901 |
| 1 3 2 3 | 5 9 1 1 | 51 118 | (-) 11751 | -0.015536 |
| 1 3 2 3 | 36 10 1 1 | 82 119 | (-) 11882 | -0.005437 |
| 1 3 2 3 | 37 10 1 1 | 83 119 | (-) 11883 | 0.008360 |
| 4 3 3 3 | 5 9 1 1 | 94 118 | (-) 11794 | -0.007875 |
| 4 3 1 1 | 4 18 1 1 | 4 18 | (-) 14360 | -0.004767 |
| 4 3 1 1 | 3 11 1 2 | 3 34 | (-) 15447 | -0.007423 |
| 4 3 1 1 | 7 11 2 2 | 18 34 | (-) 15462 | -0.008520 |
| 4 3 1 1 | 1 12 2 2 | 12 35 | (+) 15524 | -0.005389 |
| 4 3 1 1 | 3 14 2 2 | 14 37 | (-) 15662 | 0.004824 |
| 3 3 2 1 | 2 3 1 1 | 24 3 | (-) 13360 | 0.004780 |
| 3 3 2 1 | 18 18 1 2 | 40 41 | (-) 15960 | -0.005821 |
| 2 3 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | -0.006286 |
| 2 3 3 1 | 13 1 1 1 | 58 1 | (-) 13258 | 0.004430 |
| 2 3 3 1 | 15 1 1 1 | 60 1 | (-) 13260 | -0.007172 |
| 2 3 3 1 | 4 10 1 2 | 49 33 | (-) 15425 | -0.006887 |
| 2 3 3 1 | 1 15 1 2 | 46 38 | (-) 15762 | 0.004892 |
| 3 1 2 3 | 6 18 1 1 | 28 75 | (-) 18260 | -0.005821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.004400
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308036 8.382097
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.046711270958554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6760 %
Double Excitation Contribution (+/-): 0.2602 % / 1.0638 %
||T1||/||T2|| : 8.6330
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 | | 0.873069 |
| 1 2 | 2 1 | 48 | | -0.270143 |
| 1 2 | 3 1 | 49 | | 0.230024 |
| 1 2 | 4 1 | 50 | | 0.299236 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | 0.032929 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | 0.025175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023013
*******************************************************************************
--------------------------
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= 0.478486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3269557034 8.8969172654
2 0.4268175824 11.6142972232
3 0.4762845643 12.9603622711
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.027791987100500
@@ 3 2 -459.927930108085661
@@ 3 3 -459.878463126269367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9286 %
Double Excitation Contribution : 5.0714 %
||T1||/||T2|| : 4.3265
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 | | 0.905271 |
| 1 3 | 2 1 | 59 | | -0.195112 |
| 1 3 | 4 1 | 61 | | 0.246042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.055352 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.071551 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.045168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194863
Printed all double excitations greater than 0.045039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1991 %
Double Excitation Contribution : 4.8009 %
||T1||/||T2|| : 4.4530
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 | | -0.272910 |
| 1 3 | 2 1 | 59 | | -0.530754 |
| 1 3 | 3 1 | 60 | | 0.743122 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.065443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.195140
Printed all double excitations greater than 0.043822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0899 %
Double Excitation Contribution : 4.9101 %
||T1||/||T2|| : 4.4007
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 | | 0.781077 |
| 1 3 | 3 1 | 60 | | 0.568821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.045531 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056016 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.068638 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.059168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195028
Printed all double excitations greater than 0.044317
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= 0.476285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.326957 8.896953
2 0.426819 11.614338
3 0.476286 12.960391
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 -459.878462066794214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9286 %
Double Excitation Contribution : 5.0714 %
||T1||/||T2|| : 4.3265
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 | | 0.905275 |
| 1 3 | 2 1 | 59 | | -0.195107 |
| 1 3 | 4 1 | 61 | | 0.246041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.055353 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.071552 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.045169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.194863
Printed all double excitations greater than 0.045039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1991 %
Double Excitation Contribution : 4.8009 %
||T1||/||T2|| : 4.4530
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 | | -0.272899 |
| 1 3 | 2 1 | 59 | | -0.530760 |
| 1 3 | 3 1 | 60 | | 0.743120 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.065442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.195140
Printed all double excitations greater than 0.043822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0899 %
Double Excitation Contribution : 4.9101 %
||T1||/||T2|| : 4.4007
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 | | 0.781072 |
| 1 3 | 3 1 | 60 | | 0.568828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.045531 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | -0.056016 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | -0.068637 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.059168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195028
Printed all double excitations greater than 0.044317
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= 0.426819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327021 8.898690
2 0.426878 11.615943
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.927869613677899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9477 %
Double Excitation Contribution : 5.0523 %
||T1||/||T2|| : 4.3351
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 | | 0.905424 |
| 1 3 | 2 1 | 59 | | -0.195043 |
| 1 3 | 4 1 | 61 | | 0.245979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.055084 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.071299 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.044988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.194882
Printed all double excitations greater than 0.044955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2146 %
Double Excitation Contribution : 4.7854 %
||T1||/||T2|| : 4.4606
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 | | -0.272860 |
| 1 3 | 2 1 | 59 | | -0.530841 |
| 1 3 | 3 1 | 60 | | 0.743180 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | -0.065273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195156
Printed all double excitations greater than 0.043751
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327144 8.902037
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327144 8.902035
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.027603926629695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9820 %
Double Excitation Contribution : 5.0180 %
||T1||/||T2|| : 4.3507
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 | | 0.905668 |
| 1 3 | 2 1 | 59 | | -0.194958 |
| 1 3 | 4 1 | 61 | | 0.245918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | -0.054606 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | -0.070850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.194917
Printed all double excitations greater than 0.044802
*******************************************************************************
--------------------------
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= 0.470485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3078752666 8.3777121676
2 0.4020362750 10.9399635458
3 0.4687696885 12.7558721011
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.046872423941863
@@ 3 2 -459.952711415502620
@@ 3 3 -459.885978001971353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6605 %
Double Excitation Contribution (+/-): 0.2639 % / 1.0756 %
||T1||/||T2|| : 8.5821
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 | | 0.872851 |
| 1 3 | 2 1 | 59 | | -0.270261 |
| 1 3 | 3 1 | 60 | | 0.230232 |
| 1 3 | 4 1 | 61 | | 0.299350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.025528 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.033287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7845 %
Double Excitation Contribution (+/-): 0.2573 % / 0.9582 %
||T1||/||T2|| : 9.0150
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 | | -0.372072 |
| 1 3 | 2 1 | 59 | | -0.465783 |
| 1 3 | 3 1 | 60 | | 0.766077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004706 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006097 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004767 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007887 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005437 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008361 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004943 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005436 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.006317 |
| 3 1 1 1 | 6 33 2 2 | 29 76 | (-) 7529 | -0.004441 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.019522 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008441 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.008130 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.018852 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.007094 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008829 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.012348 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.010348 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005904 |
| 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004897 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.011535 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.007004 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005790 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.016285 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.005284 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012193 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.006564 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.004865 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.005931 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.004774 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008748 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005635 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004911 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.005375 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008463 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005823 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005435 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004679 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004653 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006989 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004969 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.007315 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005845 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.009957 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007656 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004492 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009489 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006911 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.015557 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006291 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.006108 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005705 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007732 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005605 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.012128 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006862 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.007069 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007656 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004492 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009489 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006911 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.015557 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.007015 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004906 |
| 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004432 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.010235 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.004505 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.012835 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.009826 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.005321 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.004801 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006874 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.006703 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.013461 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.005684 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005565 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.013713 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.011412 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.007182 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005747 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004782 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.019770 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009721 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005823 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018423 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008690 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.009550 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.005947 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.007585 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007887 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005914 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004794 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.005188 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005405 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004492 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.005110 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005023 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.006004 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006371 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.006178 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.006214 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005437 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008361 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006291 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004782 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005823 |
| 2 2 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004441 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.007182 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.004774 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.008754 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.007122 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005350 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005823 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006906 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007442 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006755 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.004977 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.006271 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004897 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.014788 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006408 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007466 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.008754 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.008542 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005641 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005407 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.004410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5835 %
Double Excitation Contribution (+/-): 0.3016 % / 1.1149 %
||T1||/||T2|| : 8.3425
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 | | 0.814791 |
| 1 3 | 3 1 | 60 | | 0.541460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029012 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.035546 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023803
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= 0.468770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307874 8.377683
2 0.402035 10.939938
3 0.468768 12.755836
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 -459.885979343155327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6604 %
Double Excitation Contribution (+/-): 0.2639 % / 1.0756 %
||T1||/||T2|| : 8.5821
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 | | 0.872856 |
| 1 3 | 2 1 | 59 | | -0.270253 |
| 1 3 | 3 1 | 60 | | 0.230223 |
| 1 3 | 4 1 | 61 | | 0.299349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.025528 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.033287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7845 %
Double Excitation Contribution (+/-): 0.2573 % / 0.9582 %
||T1||/||T2|| : 9.0151
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 | | -0.372059 |
| 1 3 | 2 1 | 59 | | -0.465790 |
| 1 3 | 3 1 | 60 | | 0.766078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004706 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006097 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004767 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007888 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005437 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008361 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004943 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005436 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.006317 |
| 3 1 1 1 | 6 33 2 2 | 29 76 | (-) 7529 | -0.004441 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.019522 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008441 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.008130 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.018852 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.007094 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008829 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.012348 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.010348 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005904 |
| 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004897 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.011536 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.007004 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005791 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.016285 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.005285 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012193 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.006564 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.004865 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.005931 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.004774 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008748 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005635 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004911 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.005375 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008463 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005823 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005435 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004679 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004653 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006989 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004969 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.007315 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005845 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.009957 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007656 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004492 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009489 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006911 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.015557 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006291 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.006108 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005705 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007732 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005605 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.012128 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006861 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.007069 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007656 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004492 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009489 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006911 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.015557 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.007015 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004906 |
| 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004432 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.010234 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.004505 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.012834 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.009826 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.005321 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.004801 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006874 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.006703 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.013462 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.005684 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005565 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.013713 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.011412 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.007182 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005747 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004782 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.019770 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009721 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005823 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018423 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008690 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.009549 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.005947 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.007585 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007888 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005914 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004794 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.005188 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005405 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004492 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.005110 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005023 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.006004 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006371 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.006178 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.006214 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005437 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008361 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006291 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004782 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005823 |
| 2 2 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004441 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.007182 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.004774 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.008754 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.007122 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005350 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005823 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006906 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007442 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006755 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.004977 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.006271 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004897 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.014788 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006408 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007466 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.008754 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.008542 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005641 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005407 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.004410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5835 %
Double Excitation Contribution (+/-): 0.3016 % / 1.1149 %
||T1||/||T2|| : 8.3425
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 | | 0.814788 |
| 1 3 | 3 1 | 60 | | 0.541466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | 0.029012 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | 0.035546 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | 0.025290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023803
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= 0.402035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307943 8.379562
2 0.402093 10.941499
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.952655005485155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6672 %
Double Excitation Contribution (+/-): 0.2623 % / 1.0705 %
||T1||/||T2|| : 8.6042
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 | | 0.872956 |
| 1 3 | 2 1 | 59 | | -0.270198 |
| 1 3 | 3 1 | 60 | | 0.230139 |
| 1 3 | 4 1 | 61 | | 0.299286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.025372 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.033129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7901 %
Double Excitation Contribution (+/-): 0.2557 % / 0.9542 %
||T1||/||T2|| : 9.0363
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 | | -0.372002 |
| 1 3 | 2 1 | 59 | | -0.465852 |
| 1 3 | 3 1 | 60 | | 0.766110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004702 |
| 3 1 1 1 | 14 33 1 1 | 14 33 | (-) 3214 | -0.006088 |
| 3 1 1 1 | 23 34 2 1 | 46 34 | (-) 3346 | 0.004763 |
| 3 1 1 1 | 18 19 1 2 | 18 62 | (-) 6118 | -0.007875 |
| 3 1 1 1 | 6 20 1 2 | 6 63 | (-) 6206 | -0.005437 |
| 3 1 1 1 | 7 20 1 2 | 7 63 | (-) 6207 | 0.008360 |
| 3 1 1 1 | 2 33 2 2 | 25 76 | (-) 7525 | 0.004929 |
| 3 1 1 1 | 3 33 2 2 | 26 76 | (-) 7526 | -0.005421 |
| 3 1 1 1 | 5 33 2 2 | 28 76 | (-) 7528 | 0.006306 |
| 3 1 1 1 | 6 33 2 2 | 29 76 | (-) 7529 | -0.004430 |
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.019396 |
| 3 1 1 1 | 12 34 1 2 | 12 77 | (-) 7612 | -0.008392 |
| 3 1 1 1 | 14 34 1 2 | 14 77 | (-) 7614 | 0.008117 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.018741 |
| 3 1 1 1 | 12 34 2 2 | 35 77 | (-) 7635 | -0.007058 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | (-) 7637 | 0.008817 |
| 3 1 1 1 | 2 35 1 2 | 2 78 | (-) 7702 | -0.012307 |
| 3 1 1 1 | 3 35 1 2 | 3 78 | (-) 7703 | -0.010323 |
| 3 1 1 1 | 6 35 1 2 | 6 78 | (-) 7706 | -0.005896 |
| 3 1 1 1 | 8 35 1 2 | 8 78 | (-) 7708 | -0.004895 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.011485 |
| 3 1 1 1 | 21 35 2 2 | 44 78 | (-) 7744 | -0.006974 |
| 3 1 1 1 | 23 35 2 2 | 46 78 | (-) 7746 | 0.005784 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.016203 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.005267 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (+) 7833 | -0.012136 |
| 3 1 1 1 | 10 36 2 2 | 33 79 | (-) 7833 | 0.006540 |
| 3 1 1 1 | 11 36 2 2 | 34 79 | (-) 7834 | 0.004846 |
| 3 1 1 1 | 12 36 2 2 | 35 79 | (-) 7835 | 0.005918 |
| 3 1 1 1 | 13 36 2 2 | 36 79 | (-) 7836 | 0.004767 |
| 3 1 1 1 | 14 36 2 2 | 37 79 | (-) 7837 | 0.008734 |
| 3 1 1 1 | 15 36 2 2 | 38 79 | (-) 7838 | 0.005628 |
| 3 1 1 1 | 20 36 2 2 | 43 79 | (-) 7843 | 0.004910 |
| 3 1 1 1 | 21 36 2 2 | 44 79 | (-) 7844 | -0.005374 |
| 3 1 1 1 | 1 37 1 2 | 1 80 | (-) 7901 | -0.008456 |
| 3 1 1 1 | 3 37 1 2 | 3 80 | (-) 7903 | -0.005821 |
| 3 1 1 1 | 4 37 1 2 | 4 80 | (-) 7904 | -0.005434 |
| 3 1 1 1 | 21 37 1 2 | 21 80 | (-) 7921 | -0.004674 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (+) 8228 | -0.004628 |
| 3 1 1 1 | 5 40 2 2 | 28 83 | (-) 8228 | 0.006973 |
| 3 1 1 1 | 8 40 2 2 | 31 83 | (-) 8231 | 0.004961 |
| 3 1 1 1 | 13 43 2 2 | 36 86 | (-) 8536 | -0.007302 |
| 4 1 2 1 | 1 32 1 1 | 47 32 | (+) 3147 | -0.005827 |
| 4 1 2 1 | 11 34 1 2 | 57 77 | (-) 7657 | 0.009939 |
| 4 1 2 1 | 7 38 1 2 | 53 81 | (-) 8053 | 0.007637 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (+) 8054 | 0.004487 |
| 4 1 2 1 | 8 38 1 2 | 54 81 | (-) 8054 | 0.009477 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (+) 8055 | -0.006901 |
| 4 1 2 1 | 9 38 1 2 | 55 81 | (-) 8055 | -0.015536 |
| 4 1 2 1 | 11 38 1 2 | 57 81 | (-) 8057 | 0.006286 |
| 1 1 3 1 | 21 2 1 1 | 78 2 | (-) 178 | -0.006096 |
| 1 1 3 1 | 12 32 1 1 | 69 32 | (-) 3169 | 0.005690 |
| 1 1 3 1 | 13 32 1 1 | 70 32 | (-) 3170 | 0.007723 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (+) 3171 | -0.005596 |
| 1 1 3 1 | 14 32 1 1 | 71 32 | (-) 3171 | -0.012110 |
| 1 1 3 1 | 21 33 1 1 | 78 33 | (-) 3278 | 0.006844 |
| 1 1 3 1 | 10 36 1 1 | 67 36 | (-) 3567 | 0.007067 |
| 1 1 3 1 | 16 18 1 2 | 73 61 | (-) 6073 | 0.007637 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (+) 6074 | 0.004487 |
| 1 1 3 1 | 17 18 1 2 | 74 61 | (-) 6074 | 0.009477 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (+) 6075 | -0.006901 |
| 1 1 3 1 | 18 18 1 2 | 75 61 | (-) 6075 | -0.015536 |
| 1 1 3 1 | 25 19 1 2 | 82 62 | (-) 6182 | 0.006994 |
| 1 1 3 1 | 27 19 1 2 | 84 62 | (-) 6184 | -0.004901 |
| 1 1 3 1 | 28 19 1 2 | 85 62 | (-) 6185 | -0.004426 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.010156 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | -0.004483 |
| 1 1 3 1 | 13 33 1 2 | 70 76 | (-) 7570 | -0.012769 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.009782 |
| 1 1 3 1 | 17 33 1 2 | 74 76 | (-) 7574 | -0.005311 |
| 1 1 3 1 | 2 34 1 2 | 59 77 | (-) 7659 | -0.004787 |
| 1 1 3 1 | 3 34 1 2 | 60 77 | (-) 7660 | 0.006866 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.006675 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.013421 |
| 1 1 3 1 | 10 35 1 2 | 67 78 | (-) 7767 | -0.005660 |
| 1 1 3 1 | 12 35 1 2 | 69 78 | (-) 7769 | 0.005562 |
| 1 1 3 1 | 32 35 1 2 | 89 78 | (-) 7789 | -0.013685 |
| 1 1 3 1 | 35 35 1 2 | 92 78 | (-) 7792 | -0.011401 |
| 1 1 3 1 | 36 35 1 2 | 93 78 | (-) 7793 | 0.007172 |
| 1 1 3 1 | 40 35 1 2 | 97 78 | (-) 7797 | -0.005745 |
| 1 1 3 1 | 41 35 1 2 | 98 78 | (-) 7798 | -0.004780 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | 0.019701 |
| 1 1 3 1 | 21 36 1 2 | 78 79 | (-) 7878 | -0.009709 |
| 1 1 3 1 | 23 36 1 2 | 80 79 | (-) 7880 | 0.005821 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | 0.018378 |
| 1 1 3 1 | 43 36 1 2 | 100 79 | (-) 7900 | 0.008676 |
| 1 1 3 1 | 7 37 1 2 | 64 80 | (+) 7964 | -0.009510 |
| 1 1 3 1 | 8 37 1 2 | 65 80 | (+) 7965 | -0.005924 |
| 1 1 3 1 | 9 37 1 2 | 66 80 | (+) 7966 | 0.007567 |
| 1 1 3 1 | 41 38 1 2 | 98 81 | (-) 8098 | -0.007875 |
| 1 1 3 1 | 5 39 1 2 | 62 82 | (-) 8162 | 0.005897 |
| 1 1 3 1 | 28 39 1 2 | 85 82 | (+) 8185 | 0.004787 |
| 1 1 3 1 | 30 39 1 2 | 87 82 | (+) 8187 | -0.005182 |
| 1 1 3 1 | 3 41 1 2 | 60 84 | (+) 8360 | -0.005394 |
| 1 1 3 1 | 5 41 1 2 | 62 84 | (+) 8362 | 0.004481 |
| 1 1 3 1 | 35 42 1 2 | 92 85 | (-) 8492 | -0.005102 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (+) 8493 | -0.005014 |
| 1 1 3 1 | 36 42 1 2 | 93 85 | (-) 8493 | 0.005994 |
| 1 1 3 1 | 37 42 1 2 | 94 85 | (+) 8494 | 0.006358 |
| 1 1 3 1 | 38 42 1 2 | 95 85 | (-) 8495 | -0.006171 |
| 1 1 3 1 | 2 43 1 2 | 59 86 | (-) 8559 | -0.006203 |
| 3 2 1 2 | 14 2 1 1 | 14 88 | (-) 8714 | -0.005437 |
| 3 2 1 2 | 15 2 1 1 | 15 88 | (-) 8715 | 0.008360 |
| 4 2 1 1 | 11 2 2 1 | 22 2 | (-) 13290 | -0.006286 |
| 4 2 1 1 | 2 3 2 1 | 13 3 | (-) 13349 | 0.004780 |
| 3 2 2 1 | 7 18 1 2 | 29 41 | (-) 15949 | -0.005821 |
| 2 2 3 1 | 2 1 1 1 | 47 1 | (-) 13247 | 0.004430 |
| 2 2 3 1 | 4 1 1 1 | 49 1 | (-) 13249 | -0.007172 |
| 2 2 3 1 | 16 17 1 1 | 61 17 | (-) 14349 | -0.004767 |
| 2 2 3 1 | 1 11 1 2 | 46 34 | (+) 15490 | -0.008729 |
| 4 1 1 2 | 8 26 2 1 | 19 72 | (+) 18047 | 0.007107 |
| 4 1 1 2 | 10 26 2 1 | 21 72 | (+) 18049 | -0.005341 |
| 4 1 1 2 | 6 29 2 1 | 17 75 | (-) 18249 | -0.005821 |
| 3 1 2 2 | 15 21 1 1 | 37 67 | (-) 17725 | -0.006887 |
| 3 1 2 2 | 12 22 1 1 | 34 68 | (-) 17790 | -0.007423 |
| 3 1 2 2 | 1 23 1 1 | 23 69 | (+) 17847 | -0.006713 |
| 3 1 2 2 | 2 23 1 1 | 24 69 | (+) 17848 | -0.004950 |
| 3 1 2 2 | 8 23 1 1 | 30 69 | (+) 17854 | -0.006258 |
| 3 1 2 2 | 1 26 1 1 | 23 72 | (-) 18051 | -0.004892 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.014676 |
| 2 1 3 2 | 15 21 1 1 | 60 67 | (+) 17748 | -0.006376 |
| 2 1 3 2 | 16 21 1 1 | 61 67 | (+) 17749 | 0.007438 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (+) 17751 | -0.008729 |
| 2 1 3 2 | 18 21 1 1 | 63 67 | (-) 17751 | 0.008520 |
| 2 1 3 2 | 19 21 1 1 | 64 67 | (+) 17752 | 0.005621 |
| 2 1 3 2 | 23 22 1 1 | 68 68 | (+) 17824 | -0.005389 |
| 2 1 3 2 | 14 24 1 1 | 59 70 | (-) 17951 | -0.004824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.004400
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308036 8.382097
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.046711270958610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6760 %
Double Excitation Contribution (+/-): 0.2602 % / 1.0638 %
||T1||/||T2|| : 8.6330
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 | | 0.873069 |
| 1 3 | 2 1 | 59 | | -0.270143 |
| 1 3 | 3 1 | 60 | | 0.230024 |
| 1 3 | 4 1 | 61 | | 0.299236 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | 0.025175 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | 0.032929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023013
*******************************************************************************
--------------------------
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= 0.551658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5117029474 13.9241455020
2 0.5150610785 14.0155248987
3 0.5507019362 14.9853619720
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.843044743159396
@@ 4 2 -459.839686612019136
@@ 4 3 -459.804045754288552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1864 %
Double Excitation Contribution : 4.8136 %
||T1||/||T2|| : 4.4468
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 | | 0.683959 |
| 3 2 | 1 1 | 23 | | 0.683959 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055777 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063888 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055777 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195127
Printed all double excitations greater than 0.043880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3655 %
Double Excitation Contribution : 4.6345 %
||T1||/||T2|| : 4.5362
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 | | -0.682699 |
| 3 2 | 1 1 | 23 | | 0.682699 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053083 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053083 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053083 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5967 %
Double Excitation Contribution : 4.4033 %
||T1||/||T2|| : 4.6594
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 | | 0.680691 |
| 3 2 | 2 1 | 24 | | -0.680691 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010466 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011436 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010466 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011436 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.011133 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.013906 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011387 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.013824 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035503 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.011728 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.017241 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011061 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.016022 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.020421 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035503 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017241 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.016022 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020421 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035503 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.016022 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017241 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020421 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.011133 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.013906 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011061 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011387 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.013824 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035503 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.016022 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.011728 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.017241 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.020421 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.011767 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.011053 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008785 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.010659 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.016495 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.011767 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.011053 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.008785 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.010659 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.011767 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.011053 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.008785 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.010659 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.016495 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.016495 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.011767 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.011053 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008785 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.010659 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.016495 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022503 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012708 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.010499 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.012328 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012654 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.020860 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010406 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011862 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.013938 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.008394 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013542 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.015734 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.017947 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009292 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010392 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018215 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009160 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022503 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012708 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.011805 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012816 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.008786 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.014970 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.013373 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.011805 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.010109 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009965 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012816 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018215 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.011805 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012816 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.013431 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017339 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022503 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012708 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.037826 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010406 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.014334 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.016115 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018215 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009124 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018215 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013043 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.014970 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.013431 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.010109 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009965 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012816 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013043 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.008786 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.017339 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022503 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012708 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.020860 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010406 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011862 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018215 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.017947 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010392 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018215 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.010499 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.012328 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.013373 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.011805 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.037826 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010406 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.014334 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.016115 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018215 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012654 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.013938 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.008394 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013542 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.015734 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009124 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009292 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018215 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195547
Printed all double excitations greater than 0.008394
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= 0.550702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511704 13.924164
2 0.515062 14.015539
3 0.550703 14.985381
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 -459.804045054542428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1864 %
Double Excitation Contribution : 4.8136 %
||T1||/||T2|| : 4.4468
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 | | 0.683959 |
| 3 2 | 1 1 | 23 | | 0.683959 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055777 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063888 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055777 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195127
Printed all double excitations greater than 0.043880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3655 %
Double Excitation Contribution : 4.6345 %
||T1||/||T2|| : 4.5362
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 | | -0.682699 |
| 3 2 | 1 1 | 23 | | 0.682699 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053083 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053083 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053083 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5967 %
Double Excitation Contribution : 4.4033 %
||T1||/||T2|| : 4.6594
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 | | 0.680691 |
| 3 2 | 2 1 | 24 | | -0.680691 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.010466 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.011436 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.010466 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.011436 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.011133 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.013906 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.011387 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.013824 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.035503 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | 0.011729 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.017241 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011061 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.016022 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.020421 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.035503 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.017241 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.016022 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.020421 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.035503 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.016022 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.017241 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.020421 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.011133 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.013906 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011061 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.011387 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | 0.013824 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.035503 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.016022 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | -0.011729 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.017241 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.020421 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.011767 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | 0.011053 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008785 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | -0.010658 |
| 4 1 2 2 | 8 1 1 1 | 54 47 | 4654 | 0.016495 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | -0.011767 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | 0.011053 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | 5951 | -0.008785 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | -0.010658 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | -0.011767 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | 0.011053 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | 6149 | -0.008785 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | -0.010658 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | 6154 | 0.016495 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | 6451 | 0.016495 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.011767 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | -0.011053 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008785 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | 0.010658 |
| 1 1 3 2 | 33 19 1 1 | 90 65 | 6490 | -0.016495 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.022503 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.012708 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.010499 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.012328 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.012654 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.020860 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010406 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.011862 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.013938 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.008394 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.013542 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.015734 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | 0.017947 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.009292 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.010392 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.018215 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | -0.009160 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.022503 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.012708 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | -0.011805 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.012816 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | 0.008786 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.014970 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.013373 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.011805 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.010109 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009965 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.012816 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.018215 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | 0.011805 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.012816 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.013431 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017339 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.022503 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.012708 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.037826 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010406 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | 0.014334 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.016115 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.018215 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | 0.009124 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.018215 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013043 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.014970 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.013431 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.010109 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009965 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.012816 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013043 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | -0.008786 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.017339 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.022503 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.012708 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.020860 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010406 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.011862 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.018215 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | -0.017947 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.010392 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.018215 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.010499 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.012328 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | -0.013373 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.011805 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.037826 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010406 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | -0.014334 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.016115 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.018215 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.012654 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.013938 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.008394 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.013542 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.015734 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | -0.009124 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.009292 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.018215 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | 0.009160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195547
Printed all double excitations greater than 0.008394
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= 0.515062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511748 13.925367
2 0.515100 14.016581
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.839647789030494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1977 %
Double Excitation Contribution : 4.8023 %
||T1||/||T2|| : 4.4523
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 | | 0.684000 |
| 3 2 | 1 1 | 23 | | 0.684000 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055666 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063796 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055666 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195139
Printed all double excitations greater than 0.043828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3766 %
Double Excitation Contribution : 4.6234 %
||T1||/||T2|| : 4.5419
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 | | -0.682740 |
| 3 2 | 1 1 | 23 | | 0.682740 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052977 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052977 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052977 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195322
Printed all double excitations greater than 0.043004
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511750 13.925431
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 -459.842997519925063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1977 %
Double Excitation Contribution : 4.8023 %
||T1||/||T2|| : 4.4523
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 | | 0.684000 |
| 3 2 | 1 1 | 23 | | 0.684000 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.055666 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.063796 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.055666 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.063796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.195139
Printed all double excitations greater than 0.043828
*******************************************************************************
--------------------------
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= 0.528556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5003053617 13.6140014199
2 0.5160366426 14.0420713471
3 0.5282379812 14.3740866617
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.854442328807636
@@ 4 2 -459.838711047960601
@@ 4 3 -459.826509709285801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7902 %
Double Excitation Contribution (+/-): 0.2305 % / 0.9793 %
||T1||/||T2|| : 9.0364
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 | | 0.689675 |
| 3 2 | 1 1 | 23 | | 0.689675 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025454 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5603 %
Double Excitation Contribution (+/-): 0.2497 % / 1.1900 %
||T1||/||T2|| : 8.2740
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 | | 0.694172 |
| 3 2 | 1 1 | 23 | | -0.694172 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031131 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9696 %
Double Excitation Contribution (+/-): 0.1787 % / 0.8517 %
||T1||/||T2|| : 9.8006
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 | | 0.684449 |
| 3 2 | 2 1 | 24 | | 0.684449 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005667 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005792 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005667 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005792 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004910 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004766 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.009241 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.006031 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.005081 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.006262 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005504 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017832 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008757 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.007543 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009696 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005504 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017832 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.007543 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008757 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009696 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004910 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004766 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.009241 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.005081 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.006262 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.006031 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005661 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005154 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.007022 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.006030 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.004334 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006105 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.007022 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.006096 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.006030 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.004334 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006105 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.008600 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004228 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.007130 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.008600 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004837 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004228 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005154 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005661 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.004067 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.006080 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.004851 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007791 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006036 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004406 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.010548 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004647 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004659 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005986 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.006903 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004195 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004654 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006567 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004189 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007746 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006350 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004401 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004930 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005231 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004764 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004125 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006615 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.007588 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007138 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.006413 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.006123 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005013 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005099 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | 0.004206 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006476 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009296 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.004433 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.006852 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008706 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006914 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011715 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006369 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.018309 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.004095 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005003 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007338 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006158 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004535 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004501 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.007588 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.006852 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005013 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005099 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | 0.004206 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006476 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004501 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.004067 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008706 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006914 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011715 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006369 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006615 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.010548 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004647 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005986 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009296 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004659 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006350 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005231 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.004433 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.006080 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.004851 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007791 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006036 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007138 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.006414 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.006123 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.018309 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.004095 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005003 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007338 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006158 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004406 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.006903 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004195 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004654 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006567 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004189 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007746 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004535 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004401 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004930 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004764 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.004060
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= 0.528238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500305 13.613998
2 0.516036 14.042067
3 0.528238 14.374086
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 -459.826509715942052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7902 %
Double Excitation Contribution (+/-): 0.2305 % / 0.9793 %
||T1||/||T2|| : 9.0364
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 | | 0.689675 |
| 3 2 | 1 1 | 23 | | 0.689675 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025454 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5603 %
Double Excitation Contribution (+/-): 0.2497 % / 1.1900 %
||T1||/||T2|| : 8.2740
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 | | 0.694172 |
| 3 2 | 1 1 | 23 | | -0.694172 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031131 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9696 %
Double Excitation Contribution (+/-): 0.1787 % / 0.8517 %
||T1||/||T2|| : 9.8006
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 | | 0.684449 |
| 3 2 | 2 1 | 24 | | 0.684449 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.005667 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005792 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.005667 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005792 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004910 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004766 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.009241 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | 0.006031 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | (-) 2451 | -0.005081 |
| 4 2 2 1 | 8 2 1 2 | 54 25 | (-) 2454 | -0.006262 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | -0.005504 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.017832 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | -0.008757 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.007543 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.009696 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | -0.005504 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.017832 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.007543 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | 0.008757 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.009696 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004910 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004766 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.009241 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | (-) 6125 | -0.005081 |
| 3 1 1 2 | 2 19 2 1 | 25 65 | (-) 6425 | 0.006262 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | 0.006031 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005661 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.005154 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | 0.007022 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.006030 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | 0.004334 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | 0.006105 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | 0.007022 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.006096 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.006030 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | 0.004334 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | 0.006105 |
| 4 1 2 2 | 8 16 1 1 | 54 62 | (-) 6154 | -0.008600 |
| 4 1 2 2 | 11 16 1 1 | 57 62 | (-) 6157 | 0.004228 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (+) 6451 | 0.007130 |
| 4 1 2 2 | 5 19 1 1 | 51 65 | (-) 6451 | -0.008600 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004837 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (-) 6751 | -0.004228 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.005154 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005661 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.004067 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.006080 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.004851 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.007791 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006036 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | -0.004406 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | 0.010548 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004647 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004659 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.005986 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.006903 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.004195 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | -0.004654 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | 0.006567 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (+) 13215 | -0.004189 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.007746 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006350 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.004401 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.004930 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.005231 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004764 |
| 4 1 1 1 | 3 13 1 2 | 3 56 | (-) 13743 | -0.004125 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | 0.006615 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.007588 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.007138 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.006414 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.006123 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005013 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.005099 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (+) 13087 | 0.004206 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | -0.006476 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009296 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.004433 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.006852 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.008706 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | -0.006914 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.011715 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | 0.006369 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.018309 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.004095 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005003 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007338 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006158 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004535 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | -0.004501 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.007588 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.006852 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005013 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.005099 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (+) 16123 | 0.004206 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | 0.006476 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | -0.004501 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.004067 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008706 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | 0.006914 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.011715 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | -0.006369 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | -0.006615 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | 0.010548 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004647 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.005986 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009296 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004659 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006350 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.005231 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.004433 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.006080 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.004851 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.007791 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006036 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | -0.007138 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.006414 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.006123 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.018309 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.004095 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005004 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007338 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006158 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | -0.004406 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.006903 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.004195 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | -0.004654 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | 0.006567 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (+) 16251 | -0.004189 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.007746 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004535 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.004401 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.004930 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004764 |
| 2 2 3 2 | 2 14 1 1 | 47 100 | (-) 16779 | -0.004125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.004060
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= 0.516036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500300 13.613860
2 0.516050 14.042443
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.838697387704428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7902 %
Double Excitation Contribution (+/-): 0.2305 % / 0.9793 %
||T1||/||T2|| : 9.0364
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 | | 0.689675 |
| 3 2 | 1 1 | 23 | | 0.689675 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025454 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021998
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 : 98.5616 %
Double Excitation Contribution (+/-): 0.2493 % / 1.1890 %
||T1||/||T2|| : 8.2779
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 | | 0.694180 |
| 3 2 | 1 1 | 23 | | -0.694180 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.031111 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.031111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023986
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500330 13.614684
Converged root to diff. -0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.854417234616733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7924 %
Double Excitation Contribution (+/-): 0.2301 % / 0.9775 %
||T1||/||T2|| : 9.0449
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 | | 0.689684 |
| 3 2 | 1 1 | 23 | | 0.689684 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.025412 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.025412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021978
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.1034257085
Total MP2 energy: -460.3268477769
Total CC2 energy: -460.3274361962
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4958817 | 13.49363 | 108833.444 | 96.75 |
| ^1A1 | 2 | 0.5167965 | 14.06275 | 113423.729 | 97.53 |
| ^1A1 | 3 | 0.5611928 | 15.27083 | 123167.593 | 97.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4376839 | 11.90998 | 96060.511 | 99.24 |
| ^3A1 | 2 | 0.4834140 | 13.15436 | 106097.107 | 99.37 |
| ^3A1 | 3 | 0.5039300 | 13.71263 | 110599.843 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3312645 | 9.01417 | 72704.160 | 96.79 |
| ^1B1 | 2 | 0.4318722 | 11.75184 | 94784.997 | 96.99 |
| ^1B1 | 3 | 0.4809119 | 13.08628 | 105547.955 | 96.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3110629 | 8.46445 | 68270.414 | 99.11 |
| ^3B1 | 2 | 0.4053156 | 11.02920 | 88956.492 | 99.19 |
| ^3B1 | 3 | 0.4724354 | 12.85562 | 103687.594 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3312645 | 9.01417 | 72704.160 | 96.79 |
| ^1B2 | 2 | 0.4318722 | 11.75184 | 94784.997 | 96.99 |
| ^1B2 | 3 | 0.4809119 | 13.08628 | 105547.955 | 96.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3110629 | 8.46445 | 68270.414 | 99.11 |
| ^3B2 | 2 | 0.4053156 | 11.02920 | 88956.492 | 99.19 |
| ^3B2 | 3 | 0.4724354 | 12.85562 | 103687.594 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5167965 | 14.06275 | 113423.731 | 97.02 |
| ^1A2 | 2 | 0.5202030 | 14.15544 | 114171.364 | 97.18 |
| ^1A2 | 3 | 0.5575808 | 15.17255 | 122374.843 | 97.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5039301 | 13.71264 | 110599.881 | 99.20 |
| ^3A2 | 2 | 0.5213628 | 14.18700 | 114425.903 | 99.08 |
| ^3A2 | 3 | 0.5324977 | 14.49000 | 116869.744 | 99.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8315545326
2 ^1A1 -459.8106396556
3 ^1A1 -459.7662433471
1 ^3A1 -459.8897522992
2 ^3A1 -459.8440222019
3 ^3A1 -459.8235062268
1 ^1B1 -459.9961716646
2 ^1B1 -459.8955639684
3 ^1B1 -459.8465243248
1 ^3B1 -460.0163732991
2 ^3B1 -459.9221205920
3 ^3B1 -459.8550007526
1 ^1B2 -459.9961716646
2 ^1B2 -459.8955639684
3 ^1B2 -459.8465243248
1 ^3B2 -460.0163732991
2 ^3B2 -459.9221205920
3 ^3B2 -459.8550007526
1 ^1A2 -459.8106396474
2 ^1A2 -459.8072331803
3 ^1A2 -459.7698553811
1 ^3A2 -459.8235060529
2 ^3A2 -459.8060734174
3 ^3A2 -459.7949384550
Total SCF energy: -460.1034257085
Total RSTAR energy: -460.3274361962
Total CCSD energy: -460.3451468988
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4920183 | 13.38850 | 107985.531 | 95.46 |
| ^1A1 | 2 | 0.5134827 | 13.97258 | 112696.435 | 96.57 |
| ^1A1 | 3 | 0.5563264 | 15.13841 | 122099.535 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4337494 | 11.80292 | 95196.996 | 98.97 |
| ^3A1 | 2 | 0.4819501 | 13.11453 | 105775.825 | 99.21 |
| ^3A1 | 3 | 0.5016427 | 13.65039 | 110097.839 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3292932 | 8.96052 | 72271.507 | 95.78 |
| ^1B1 | 2 | 0.4286032 | 11.66289 | 94067.523 | 95.91 |
| ^1B1 | 3 | 0.4784856 | 13.02026 | 105015.459 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3093534 | 8.41793 | 67895.224 | 98.89 |
| ^3B1 | 2 | 0.4030605 | 10.96783 | 88461.556 | 98.99 |
| ^3B1 | 3 | 0.4704851 | 12.80255 | 103259.542 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3292932 | 8.96052 | 72271.507 | 95.78 |
| ^1B2 | 2 | 0.4286032 | 11.66289 | 94067.523 | 95.91 |
| ^1B2 | 3 | 0.4784856 | 13.02026 | 105015.459 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3093534 | 8.41793 | 67895.224 | 98.89 |
| ^3B2 | 2 | 0.4030605 | 10.96783 | 88461.556 | 98.99 |
| ^3B2 | 3 | 0.4704851 | 12.80255 | 103259.542 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5134829 | 13.97258 | 112696.463 | 95.93 |
| ^1A2 | 2 | 0.5168411 | 14.06396 | 113433.505 | 96.14 |
| ^1A2 | 3 | 0.5516576 | 15.01137 | 121074.844 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5016407 | 13.65034 | 110097.410 | 98.99 |
| ^3A2 | 2 | 0.5174236 | 14.07981 | 113561.352 | 98.80 |
| ^3A2 | 3 | 0.5285557 | 14.38273 | 116004.564 | 99.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8531286104
2 ^1A1 -459.8316641529
3 ^1A1 -459.7888204785
1 ^3A1 -459.9113974655
2 ^3A1 -459.8631967755
3 ^3A1 -459.8435042270
1 ^1B1 -460.0158536825
2 ^1B1 -459.9165437258
3 ^1B1 -459.8666612547
1 ^3B1 -460.0357934943
2 ^3B1 -459.9420863904
3 ^3B1 -459.8746618019
1 ^1B2 -460.0158536825
2 ^1B2 -459.9165437258
3 ^1B2 -459.8666612547
1 ^3B2 -460.0357934943
2 ^3B2 -459.9420863904
3 ^3B2 -459.8746618019
1 ^1A2 -459.8316640291
2 ^1A2 -459.8283058146
3 ^1A2 -459.7934893144
1 ^3A2 -459.8435061818
2 ^3A2 -459.8277233016
3 ^3A2 -459.8165912081
Total SCF energy: -460.1034257085
Total RSTAR energy: -460.3451468988
Total CC3 energy: -460.3547476905
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4898765 | 13.33022 | 107515.468 | 94.47 |
| ^1A1 | 2 | 0.5117503 | 13.92543 | 112316.201 | 95.98 |
| ^1A1 | 3 | 0.5553966 | 15.11311 | 121895.459 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4330622 | 11.78422 | 95046.156 | 98.76 |
| ^3A1 | 2 | 0.4813255 | 13.09753 | 105638.726 | 99.06 |
| ^3A1 | 3 | 0.5003283 | 13.61463 | 109809.378 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3271438 | 8.90203 | 71799.756 | 94.98 |
| ^1B1 | 2 | 0.4268781 | 11.61594 | 93688.908 | 95.21 |
| ^1B1 | 3 | 0.4762856 | 12.96039 | 104532.611 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3080364 | 8.38210 | 67606.179 | 98.68 |
| ^3B1 | 2 | 0.4020927 | 10.94150 | 88249.143 | 98.79 |
| ^3B1 | 3 | 0.4687683 | 12.75584 | 102882.759 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3271438 | 8.90203 | 71799.756 | 94.98 |
| ^1B2 | 2 | 0.4268781 | 11.61594 | 93688.908 | 95.21 |
| ^1B2 | 3 | 0.4762856 | 12.96039 | 104532.611 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3080364 | 8.38210 | 67606.179 | 98.68 |
| ^3B2 | 2 | 0.4020927 | 10.94150 | 88249.143 | 98.79 |
| ^3B2 | 3 | 0.4687683 | 12.75584 | 102882.759 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5117502 | 13.92543 | 112316.179 | 95.20 |
| ^1A2 | 2 | 0.5150999 | 14.01658 | 113051.360 | 95.38 |
| ^1A2 | 3 | 0.5507026 | 14.98538 | 120865.257 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5003305 | 13.61468 | 109809.841 | 98.79 |
| ^3A2 | 2 | 0.5160503 | 14.04244 | 113259.949 | 98.56 |
| ^3A2 | 3 | 0.5282380 | 14.37409 | 115934.834 | 98.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.8648711680
2 ^1A1 -459.8429974205
3 ^1A1 -459.7993511067
1 ^3A1 -459.9216855350
2 ^3A1 -459.8734222347
3 ^3A1 -459.8544193454
1 ^1B1 -460.0276039266
2 ^1B1 -459.9278696137
3 ^1B1 -459.8784620668
1 ^3B1 -460.0467112710
2 ^3B1 -459.9526550055
3 ^3B1 -459.8859793432
1 ^1B2 -460.0276039266
2 ^1B2 -459.9278696137
3 ^1B2 -459.8784620668
1 ^3B2 -460.0467112710
2 ^3B2 -459.9526550055
3 ^3B2 -459.8859793432
1 ^1A2 -459.8429975199
2 ^1A2 -459.8396477890
3 ^1A2 -459.8040450545
1 ^3A2 -459.8544172346
2 ^3A2 -459.8386973877
3 ^3A2 -459.8265097159
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7156.387 1812.196
Date and time (Linux) : Wed Jan 22 19:05:01 2020
Host name : nazare074.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 59 minutes 20 seconds
Total wall time used in DALTON: 30 minutes 13 seconds
Date and time (Linux) : Wed Jan 22 19:05:01 2020
Host name : nazare074.cluster
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